I: pbuilder: network access will be disabled during build I: Current time: Wed Apr 15 07:59:14 -12 2026 I: pbuilder-time-stamp: 1776283154 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration W: --override-config is not set; not updating apt.conf Read the manpage for details. I: mounting /proc filesystem I: mounting /sys filesystem I: creating /{dev,run}/shm I: mounting /dev/pts filesystem I: redirecting /dev/ptmx to /dev/pts/ptmx I: policy-rc.d already exists I: Copying source file I: copying [gromacs_2025.1-1.dsc] I: copying [./gromacs_2025.1.orig-regressiontests.tar.gz] I: copying [./gromacs_2025.1.orig.tar.gz] I: copying [./gromacs_2025.1-1.debian.tar.xz] I: Extracting source dpkg-source: warning: cannot verify inline signature for ./gromacs_2025.1-1.dsc: unsupported subcommand dpkg-source: info: extracting gromacs in gromacs-2025.1 dpkg-source: info: unpacking gromacs_2025.1.orig.tar.gz dpkg-source: info: unpacking gromacs_2025.1.orig-regressiontests.tar.gz dpkg-source: info: unpacking gromacs_2025.1-1.debian.tar.xz dpkg-source: info: using patch list from debian/patches/series dpkg-source: info: applying readme.patch dpkg-source: info: applying copyright-file.patch dpkg-source: info: applying disable-cpuinfotest.patch dpkg-source: info: applying mdrun-test-timeout.patch dpkg-source: info: applying manual-local-mathjax.patch dpkg-source: info: applying mpi-tests-localhost.patch dpkg-source: info: applying manual-image-conversion.patch dpkg-source: info: applying disable-gmxtimingtests.patch dpkg-source: info: applying script-shebang-line.patch I: Not using root during the build. I: Installing the build-deps I: user script /srv/workspace/pbuilder/520444/tmp/hooks/D02_print_environment starting I: set BUILDDIR='/build/reproducible-path' BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' BUILDUSERNAME='pbuilder1' BUILD_ARCH='amd64' DEBIAN_FRONTEND='noninteractive' DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=42 ' DISTRIBUTION='unstable' HOME='/root' HOST_ARCH='amd64' IFS=' ' INVOCATION_ID='ae735cab0cf242e9a07f6d37cf0a0629' LANG='C' LANGUAGE='en_US:en' LC_ALL='C' MAIL='/var/mail/root' OPTIND='1' PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' PBCURRENTCOMMANDLINEOPERATION='build' PBUILDER_OPERATION='build' PBUILDER_PKGDATADIR='/usr/share/pbuilder' PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' PBUILDER_SYSCONFDIR='/etc' PPID='520444' PS1='# ' PS2='> ' PS4='+ ' PWD='/' SHELL='/bin/bash' SHLVL='2' SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.BLbGRbCi/pbuilderrc_U5UH --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.BLbGRbCi/b1 --logfile b1/build.log gromacs_2025.1-1.dsc' SUDO_GID='110' SUDO_UID='105' SUDO_USER='jenkins' TERM='unknown' TZ='/usr/share/zoneinfo/Etc/GMT+12' USER='root' _='/usr/bin/systemd-run' http_proxy='http://213.165.73.152:3128' I: uname -a Linux ionos5-amd64 6.12.12+bpo-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.12.12-1~bpo12+1 (2025-02-23) x86_64 GNU/Linux I: ls -l /bin lrwxrwxrwx 1 root root 7 Mar 4 2025 /bin -> usr/bin I: user script /srv/workspace/pbuilder/520444/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy Version: 0.invalid.0 Architecture: amd64 Maintainer: Debian Pbuilder Team Description: Dummy package to satisfy dependencies with aptitude - created by pbuilder This package was created automatically by pbuilder to satisfy the build-dependencies of the package being currently built. Depends: architecture-is-64-bit, bash-completion, chrpath, cmake (>= 3.13), debhelper-compat (= 13), dh-python, libblas-dev, libboost-dev, libfftw3-dev, libhwloc-dev, liblapack-dev, libmuparser-dev (>= 2.3.4), lsb-release, mpi-default-bin, mpi-default-dev, pkgconf, python3-dev, python3-mpi4py, python3-networkx, python3-numpy, python3-pybind11, python3-pytest, zlib1g-dev, doxygen, furo, ghostscript, graphicsmagick, graphviz, mscgen, python3-pygments, python3-sphinx, python3-sphinx-argparse, python3-sphinx-copybutton, python3-sphinx-inline-tabs, python3-sphinxcontrib.autoprogram, rdfind, symlinks, tex-gyre, texlive-fonts-recommended, texlive-latex-base, texlive-latex-extra dpkg-deb: building package 'pbuilder-satisfydepends-dummy' in '/tmp/satisfydepends-aptitude/pbuilder-satisfydepends-dummy.deb'. Selecting previously unselected package pbuilder-satisfydepends-dummy. (Reading database ... 19783 files and directories currently installed.) Preparing to unpack .../pbuilder-satisfydepends-dummy.deb ... Unpacking pbuilder-satisfydepends-dummy (0.invalid.0) ... dpkg: pbuilder-satisfydepends-dummy: dependency problems, but configuring anyway as you requested: pbuilder-satisfydepends-dummy depends on architecture-is-64-bit; however: Package architecture-is-64-bit is not installed. pbuilder-satisfydepends-dummy depends on bash-completion; however: Package bash-completion is not installed. pbuilder-satisfydepends-dummy depends on chrpath; however: Package chrpath is not installed. pbuilder-satisfydepends-dummy depends on cmake (>= 3.13); however: Package cmake is not installed. pbuilder-satisfydepends-dummy depends on debhelper-compat (= 13); however: Package debhelper-compat is not installed. pbuilder-satisfydepends-dummy depends on dh-python; however: Package dh-python is not installed. pbuilder-satisfydepends-dummy depends on libblas-dev; however: Package libblas-dev is not installed. pbuilder-satisfydepends-dummy depends on libboost-dev; however: Package libboost-dev is not installed. pbuilder-satisfydepends-dummy depends on libfftw3-dev; however: Package libfftw3-dev is not installed. pbuilder-satisfydepends-dummy depends on libhwloc-dev; however: Package libhwloc-dev is not installed. pbuilder-satisfydepends-dummy depends on liblapack-dev; however: Package liblapack-dev is not installed. pbuilder-satisfydepends-dummy depends on libmuparser-dev (>= 2.3.4); however: Package libmuparser-dev is not installed. pbuilder-satisfydepends-dummy depends on lsb-release; however: Package lsb-release is not installed. pbuilder-satisfydepends-dummy depends on mpi-default-bin; however: Package mpi-default-bin is not installed. pbuilder-satisfydepends-dummy depends on mpi-default-dev; however: Package mpi-default-dev is not installed. pbuilder-satisfydepends-dummy depends on pkgconf; however: Package pkgconf is not installed. pbuilder-satisfydepends-dummy depends on python3-dev; however: Package python3-dev is not installed. pbuilder-satisfydepends-dummy depends on python3-mpi4py; however: Package python3-mpi4py is not installed. pbuilder-satisfydepends-dummy depends on python3-networkx; however: Package python3-networkx is not installed. pbuilder-satisfydepends-dummy depends on python3-numpy; however: Package python3-numpy is not installed. pbuilder-satisfydepends-dummy depends on python3-pybind11; however: Package python3-pybind11 is not installed. pbuilder-satisfydepends-dummy depends on python3-pytest; however: Package python3-pytest is not installed. pbuilder-satisfydepends-dummy depends on zlib1g-dev; however: Package zlib1g-dev is not installed. pbuilder-satisfydepends-dummy depends on doxygen; however: Package doxygen is not installed. pbuilder-satisfydepends-dummy depends on furo; however: Package furo is not installed. pbuilder-satisfydepends-dummy depends on ghostscript; however: Package ghostscript is not installed. pbuilder-satisfydepends-dummy depends on graphicsmagick; however: Package graphicsmagick is not installed. pbuilder-satisfydepends-dummy depends on graphviz; however: Package graphviz is not installed. pbuilder-satisfydepends-dummy depends on mscgen; however: Package mscgen is not installed. pbuilder-satisfydepends-dummy depends on python3-pygments; however: Package python3-pygments is not installed. pbuilder-satisfydepends-dummy depends on python3-sphinx; however: Package python3-sphinx is not installed. pbuilder-satisfydepends-dummy depends on python3-sphinx-argparse; however: Package python3-sphinx-argparse is not installed. pbuilder-satisfydepends-dummy depends on python3-sphinx-copybutton; however: Package python3-sphinx-copybutton is not installed. pbuilder-satisfydepends-dummy depends on python3-sphinx-inline-tabs; however: Package python3-sphinx-inline-tabs is not installed. pbuilder-satisfydepends-dummy depends on python3-sphinxcontrib.autoprogram; however: Package python3-sphinxcontrib.autoprogram is not installed. pbuilder-satisfydepends-dummy depends on rdfind; however: Package rdfind is not installed. pbuilder-satisfydepends-dummy depends on symlinks; however: Package symlinks is not installed. pbuilder-satisfydepends-dummy depends on tex-gyre; however: Package tex-gyre is not installed. pbuilder-satisfydepends-dummy depends on texlive-fonts-recommended; however: Package texlive-fonts-recommended is not installed. pbuilder-satisfydepends-dummy depends on texlive-latex-base; however: Package texlive-latex-base is not installed. pbuilder-satisfydepends-dummy depends on texlive-latex-extra; however: Package texlive-latex-extra is not installed. Setting up pbuilder-satisfydepends-dummy (0.invalid.0) ... Reading package lists... Building dependency tree... Reading state information... Initializing package states... Writing extended state information... Building tag database... pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0) pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0) The following NEW packages will be installed: architecture-properties{a} autoconf{a} automake{a} autopoint{a} autotools-dev{a} bash-completion{a} bsdextrautils{a} ca-certificates{a} chrpath{a} cmake{a} cmake-data{a} debhelper{a} dh-autoreconf{a} dh-python{a} dh-strip-nondeterminism{a} docutils-common{a} doxygen{a} dwz{a} file{a} fontconfig{a} fontconfig-config{a} fonts-lmodern{a} fonts-urw-base35{a} furo{a} gettext{a} gettext-base{a} gfortran-14{a} gfortran-14-x86-64-linux-gnu{a} ghostscript{a} graphicsmagick{a} graphviz{a} groff-base{a} ibverbs-providers{a} intltool-debian{a} libabsl20240722{a} libamd-comgr2{a} libamdhip64-5{a} libann0{a} libaom3{a} libapache-pom-java{a} libarchive-zip-perl{a} libarchive13t64{a} libavahi-client3{a} libavahi-common-data{a} libavahi-common3{a} libavif16{a} libblas-dev{a} libblas3{a} libboost-dev{a} libboost1.83-dev{a} libbrotli1{a} libcairo2{a} libcbor0.10{a} libcdt5{a} libcgraph6{a} libclang-cpp19{a} libclang1-19{a} libcom-err2{a} libcommons-logging-java{a} libcommons-parent-java{a} libcups2t64{a} libcurl4t64{a} libdatrie1{a} libdav1d7{a} libdbus-1-3{a} libde265-0{a} libdebhelper-perl{a} libdeflate0{a} libdrm-amdgpu1{a} libdrm-common{a} libdrm2{a} libedit2{a} libelf1t64{a} libevent-2.1-7t64{a} libevent-core-2.1-7t64{a} libevent-dev{a} libevent-extra-2.1-7t64{a} libevent-openssl-2.1-7t64{a} libevent-pthreads-2.1-7t64{a} libexpat1{a} libexpat1-dev{a} libfabric1{a} libffi8{a} libfftw3-bin{a} libfftw3-dev{a} libfftw3-double3{a} libfftw3-long3{a} libfftw3-quad3{a} libfftw3-single3{a} libfido2-1{a} libfile-stripnondeterminism-perl{a} libfmt10{a} libfontbox-java{a} libfontconfig1{a} libfontenc1{a} libfreetype6{a} libfribidi0{a} libgav1-1{a} libgd3{a} libgfortran-14-dev{a} libgfortran5{a} libgif7{a} libglib2.0-0t64{a} libgnutls30t64{a} libgraphicsmagick-q16-3t64{a} libgraphite2-3{a} libgs-common{a} libgs10{a} libgs10-common{a} libgssapi-krb5-2{a} libgts-0.7-5t64{a} libgvc6{a} libgvpr2{a} libharfbuzz0b{a} libheif-plugin-dav1d{a} libheif-plugin-libde265{a} libheif1{a} libhsa-runtime64-1{a} libhsakmt1{a} libhwloc-dev{a} libhwloc-plugins{a} libhwloc15{a} libhwy1t64{a} libibmad5{a} libibumad3{a} libibverbs-dev{a} libibverbs1{a} libice6{a} libicu72{a} libidn12{a} libidn2-0{a} libijs-0.35{a} libimagequant0{a} libimath-3-1-29t64{a} libjbig0{a} libjbig2dec0{a} libjpeg62-turbo{a} libjs-jquery{a} libjs-jquery-ui{a} libjs-sphinxdoc{a} libjs-underscore{a} libjson-perl{a} libjsoncpp26{a} libjxl0.10{a} libk5crypto3{a} libkeyutils1{a} libkpathsea6{a} libkrb5-3{a} libkrb5support0{a} liblab-gamut1{a} liblapack-dev{a} liblapack3{a} liblcms2-2{a} libldap2{a} liblerc4{a} libllvm17t64{a} libllvm19{a} libltdl-dev{a} libltdl7{a} libmagic-mgc{a} libmagic1t64{a} libmpfi0{a} libmunge2{a} libmuparser-dev{a} libmuparser2v5{a} libnghttp2-14{a} libnghttp3-9{a} libnl-3-200{a} libnl-3-dev{a} libnl-route-3-200{a} libnl-route-3-dev{a} libnuma-dev{a} libnuma1{a} libopenexr-3-1-30{a} libopenjp2-7{a} libopenmpi-dev{a} libopenmpi40{a} libp11-kit0{a} libpango-1.0-0{a} libpangocairo-1.0-0{a} libpangoft2-1.0-0{a} libpaper-utils{a} libpaper2{a} libpathplan4{a} libpciaccess0{a} libpdfbox-java{a} libpipeline1{a} libpixman-1-0{a} libpkgconf3{a} libpmix-dev{a} libpmix2t64{a} libpng16-16t64{a} libpotrace0{a} libproc2-0{a} libpsl5t64{a} libpsm-infinipath1{a} libpsm2-2{a} libptexenc1{a} libpython3-dev{a} libpython3-stdlib{a} libpython3.13{a} libpython3.13-dev{a} libpython3.13-minimal{a} libpython3.13-stdlib{a} libraqm0{a} librav1e0.7{a} librdmacm1t64{a} libreadline8t64{a} librhash1{a} librtmp1{a} libsasl2-2{a} libsasl2-modules-db{a} libsharpyuv0{a} libsm6{a} libssh2-1t64{a} libsvtav1enc2{a} libsynctex2{a} libtasn1-6{a} libteckit0{a} libtexlua53-5{a} libtext-charwidth-perl{a} libtext-wrapi18n-perl{a} libthai-data{a} libthai0{a} libtiff6{a} libtool{a} libuchardet0{a} libucx0{a} libunistring5{a} libuv1t64{a} libwebp7{a} libwebpmux3{a} libwmflite-0.2-7{a} libx11-6{a} libx11-data{a} libxau6{a} libxaw7{a} libxcb-render0{a} libxcb-shm0{a} libxcb1{a} libxdmcp6{a} libxext6{a} libxi6{a} libxml2{a} libxmu6{a} libxnvctrl0{a} libxpm4{a} libxrender1{a} libxt6t64{a} libyuv0{a} libz3-4{a} libzzip-0-13t64{a} lsb-release{a} m4{a} man-db{a} media-types{a} mpi-default-bin{a} mpi-default-dev{a} mscgen{a} netbase{a} ocl-icd-libopencl1{a} openmpi-bin{a} openmpi-common{a} openssh-client{a} openssl{a} pkgconf{a} pkgconf-bin{a} po-debconf{a} poppler-data{a} preview-latex-style{a} procps{a} pybind11-dev{a} python-babel-localedata{a} python3{a} python3-alabaster{a} python3-autocommand{a} python3-babel{a} python3-bs4{a} python3-certifi{a} python3-chardet{a} python3-charset-normalizer{a} python3-defusedxml{a} python3-dev{a} python3-docutils{a} python3-idna{a} python3-imagesize{a} python3-inflect{a} python3-iniconfig{a} python3-jaraco.context{a} python3-jaraco.functools{a} python3-jinja2{a} python3-markupsafe{a} python3-minimal{a} python3-more-itertools{a} python3-mpi4py{a} python3-networkx{a} python3-numpy{a} python3-numpy-dev{a} python3-packaging{a} python3-pkg-resources{a} python3-pluggy{a} python3-pybind11{a} python3-pygments{a} python3-pytest{a} python3-requests{a} python3-roman{a} python3-snowballstemmer{a} python3-soupsieve{a} python3-sphinx{a} python3-sphinx-argparse{a} python3-sphinx-copybutton{a} python3-sphinx-inline-tabs{a} python3-sphinxcontrib.autoprogram{a} python3-typeguard{a} python3-typing-extensions{a} python3-urllib3{a} python3.13{a} python3.13-dev{a} python3.13-minimal{a} rdfind{a} readline-common{a} sensible-utils{a} sgml-base{a} sphinx-basic-ng{a} sphinx-common{a} symlinks{a} t1utils{a} tex-common{a} tex-gyre{a} texlive-base{a} texlive-binaries{a} texlive-fonts-recommended{a} texlive-latex-base{a} texlive-latex-extra{a} texlive-latex-recommended{a} texlive-pictures{a} tzdata{a} ucf{a} x11-common{a} xdg-utils{a} xfonts-encodings{a} xfonts-utils{a} xml-core{a} zlib1g-dev{a} The following packages are RECOMMENDED but will NOT be installed: curl dbus default-jre dvisvgm fonts-droid-fallback fonts-liberation fonts-texgyre fonts-texgyre-math javascript-common krb5-locales libarchive-cpio-perl libcoarrays-openmpi-dev libeigen3-dev libfile-mimeinfo-perl libglib2.0-data libgts-bin libheif-plugin-aomenc libheif-plugin-x265 libjson-xs-perl libldap-common libmail-sendmail-perl libnet-dbus-perl libsasl2-modules libspreadsheet-parseexcel-perl libx11-protocol-perl linux-sysctl-defaults lmodern lynx psmisc publicsuffix python3-gdal python3-lxml python3-matplotlib python3-pil python3-pydot python3-pygraphviz python3-scipy python3-yaml ruby shared-mime-info texlive-plain-generic tipa tk wget x11-utils x11-xserver-utils xauth xdg-user-dirs 0 packages upgraded, 344 newly installed, 0 to remove and 0 not upgraded. Need to get 396 MB of archives. After unpacking 1723 MB will be used. Writing extended state information... Get: 1 http://deb.debian.org/debian unstable/main amd64 poppler-data all 0.4.12-1 [1601 kB] Get: 2 http://deb.debian.org/debian unstable/main amd64 libpython3.13-minimal amd64 3.13.2-1 [859 kB] Get: 3 http://deb.debian.org/debian unstable/main amd64 libexpat1 amd64 2.6.4-1 [106 kB] Get: 4 http://deb.debian.org/debian unstable/main amd64 python3.13-minimal amd64 3.13.2-1 [2205 kB] Get: 5 http://deb.debian.org/debian unstable/main amd64 python3-minimal amd64 3.13.2-2 [27.1 kB] Get: 6 http://deb.debian.org/debian unstable/main amd64 media-types all 13.0.0 [29.3 kB] Get: 7 http://deb.debian.org/debian unstable/main amd64 netbase all 6.4 [12.8 kB] Get: 8 http://deb.debian.org/debian unstable/main amd64 tzdata all 2025a-2 [259 kB] Get: 9 http://deb.debian.org/debian unstable/main amd64 libffi8 amd64 3.4.7-1 [23.9 kB] Get: 10 http://deb.debian.org/debian unstable/main amd64 readline-common all 8.2-6 [69.4 kB] Get: 11 http://deb.debian.org/debian unstable/main amd64 libreadline8t64 amd64 8.2-6 [169 kB] Get: 12 http://deb.debian.org/debian unstable/main amd64 libpython3.13-stdlib amd64 3.13.2-1 [1979 kB] Get: 13 http://deb.debian.org/debian unstable/main amd64 python3.13 amd64 3.13.2-1 [745 kB] Get: 14 http://deb.debian.org/debian unstable/main amd64 libpython3-stdlib amd64 3.13.2-2 [10.1 kB] Get: 15 http://deb.debian.org/debian unstable/main amd64 python3 amd64 3.13.2-2 [28.1 kB] Get: 16 http://deb.debian.org/debian unstable/main amd64 python3-numpy-dev amd64 1:2.2.3+ds-5 [138 kB] Get: 17 http://deb.debian.org/debian unstable/main amd64 libblas3 amd64 3.12.1-2 [160 kB] Get: 18 http://deb.debian.org/debian unstable/main amd64 libgfortran5 amd64 14.2.0-18 [836 kB] Get: 19 http://deb.debian.org/debian unstable/main amd64 liblapack3 amd64 3.12.1-2 [2452 kB] Get: 20 http://deb.debian.org/debian unstable/main amd64 python3-numpy amd64 1:2.2.3+ds-5 [5084 kB] Get: 21 http://deb.debian.org/debian unstable/main amd64 sgml-base all 1.31 [15.4 kB] Get: 22 http://deb.debian.org/debian unstable/main amd64 libproc2-0 amd64 2:4.0.4-7 [64.9 kB] Get: 23 http://deb.debian.org/debian unstable/main amd64 procps amd64 2:4.0.4-7 [878 kB] Get: 24 http://deb.debian.org/debian unstable/main amd64 sensible-utils all 0.0.24 [24.8 kB] Get: 25 http://deb.debian.org/debian unstable/main amd64 bash-completion all 1:2.16.0-7 [319 kB] Get: 26 http://deb.debian.org/debian unstable/main amd64 openssl amd64 3.4.1-1 [1427 kB] Get: 27 http://deb.debian.org/debian unstable/main amd64 ca-certificates all 20241223 [164 kB] Get: 28 http://deb.debian.org/debian unstable/main amd64 libmagic-mgc amd64 1:5.45-3+b1 [314 kB] Get: 29 http://deb.debian.org/debian unstable/main amd64 libmagic1t64 amd64 1:5.45-3+b1 [108 kB] Get: 30 http://deb.debian.org/debian unstable/main amd64 file amd64 1:5.45-3+b1 [43.3 kB] Get: 31 http://deb.debian.org/debian unstable/main amd64 gettext-base amd64 0.23.1-1 [243 kB] Get: 32 http://deb.debian.org/debian unstable/main amd64 libuchardet0 amd64 0.0.8-1+b2 [68.9 kB] Get: 33 http://deb.debian.org/debian unstable/main amd64 groff-base amd64 1.23.0-7 [1185 kB] Get: 34 http://deb.debian.org/debian unstable/main amd64 bsdextrautils amd64 2.40.4-5 [92.4 kB] Get: 35 http://deb.debian.org/debian unstable/main amd64 libpipeline1 amd64 1.5.8-1 [42.0 kB] Get: 36 http://deb.debian.org/debian unstable/main amd64 man-db amd64 2.13.0-1 [1420 kB] Get: 37 http://deb.debian.org/debian unstable/main amd64 libedit2 amd64 3.1-20250104-1 [93.8 kB] Get: 38 http://deb.debian.org/debian unstable/main amd64 libcbor0.10 amd64 0.10.2-2 [28.3 kB] Get: 39 http://deb.debian.org/debian unstable/main amd64 libfido2-1 amd64 1.15.0-1+b1 [78.7 kB] Get: 40 http://deb.debian.org/debian unstable/main amd64 libkrb5support0 amd64 1.21.3-5 [33.0 kB] Get: 41 http://deb.debian.org/debian unstable/main amd64 libcom-err2 amd64 1.47.2-1 [24.0 kB] Get: 42 http://deb.debian.org/debian unstable/main amd64 libk5crypto3 amd64 1.21.3-5 [81.5 kB] Get: 43 http://deb.debian.org/debian unstable/main amd64 libkeyutils1 amd64 1.6.3-4 [9092 B] Get: 44 http://deb.debian.org/debian unstable/main amd64 libkrb5-3 amd64 1.21.3-5 [326 kB] Get: 45 http://deb.debian.org/debian unstable/main amd64 libgssapi-krb5-2 amd64 1.21.3-5 [138 kB] Get: 46 http://deb.debian.org/debian unstable/main amd64 openssh-client amd64 1:9.9p2-1 [970 kB] Get: 47 http://deb.debian.org/debian unstable/main amd64 libtext-charwidth-perl amd64 0.04-11+b4 [9476 B] Get: 48 http://deb.debian.org/debian unstable/main amd64 libtext-wrapi18n-perl all 0.06-10 [8808 B] Get: 49 http://deb.debian.org/debian unstable/main amd64 ucf all 3.0050 [42.7 kB] Get: 50 http://deb.debian.org/debian unstable/main amd64 architecture-properties amd64 0.2.6 [2336 B] Get: 51 http://deb.debian.org/debian unstable/main amd64 m4 amd64 1.4.19-7 [294 kB] Get: 52 http://deb.debian.org/debian unstable/main amd64 autoconf all 2.72-3 [493 kB] Get: 53 http://deb.debian.org/debian unstable/main amd64 autotools-dev all 20220109.1 [51.6 kB] Get: 54 http://deb.debian.org/debian unstable/main amd64 automake all 1:1.17-3 [862 kB] Get: 55 http://deb.debian.org/debian unstable/main amd64 autopoint all 0.23.1-1 [770 kB] Get: 56 http://deb.debian.org/debian unstable/main amd64 chrpath amd64 0.18-1 [13.5 kB] Get: 57 http://deb.debian.org/debian unstable/main amd64 cmake-data all 3.31.6-1 [2268 kB] Get: 58 http://deb.debian.org/debian unstable/main amd64 libicu72 amd64 72.1-6 [9421 kB] Get: 59 http://deb.debian.org/debian unstable/main amd64 libxml2 amd64 2.12.7+dfsg+really2.9.14-0.2+b2 [699 kB] Get: 60 http://deb.debian.org/debian unstable/main amd64 libarchive13t64 amd64 3.7.4-1.1 [349 kB] Get: 61 http://deb.debian.org/debian unstable/main amd64 libbrotli1 amd64 1.1.0-2+b7 [307 kB] Get: 62 http://deb.debian.org/debian unstable/main amd64 libunistring5 amd64 1.3-1 [476 kB] Get: 63 http://deb.debian.org/debian unstable/main amd64 libidn2-0 amd64 2.3.8-1 [109 kB] Get: 64 http://deb.debian.org/debian unstable/main amd64 libsasl2-modules-db amd64 2.1.28+dfsg1-9 [19.8 kB] Get: 65 http://deb.debian.org/debian unstable/main amd64 libsasl2-2 amd64 2.1.28+dfsg1-9 [57.5 kB] Get: 66 http://deb.debian.org/debian unstable/main amd64 libldap2 amd64 2.6.9+dfsg-2 [194 kB] Get: 67 http://deb.debian.org/debian unstable/main amd64 libnghttp2-14 amd64 1.64.0-1 [75.5 kB] Get: 68 http://deb.debian.org/debian unstable/main amd64 libnghttp3-9 amd64 1.8.0-1 [67.7 kB] Get: 69 http://deb.debian.org/debian unstable/main amd64 libpsl5t64 amd64 0.21.2-1.1+b1 [57.2 kB] Get: 70 http://deb.debian.org/debian unstable/main amd64 libp11-kit0 amd64 0.25.5-3 [425 kB] Get: 71 http://deb.debian.org/debian unstable/main amd64 libtasn1-6 amd64 4.20.0-2 [49.9 kB] Get: 72 http://deb.debian.org/debian unstable/main amd64 libgnutls30t64 amd64 3.8.9-2 [1464 kB] Get: 73 http://deb.debian.org/debian unstable/main amd64 librtmp1 amd64 2.4+20151223.gitfa8646d.1-2+b5 [58.8 kB] Get: 74 http://deb.debian.org/debian unstable/main amd64 libssh2-1t64 amd64 1.11.1-1 [245 kB] Get: 75 http://deb.debian.org/debian unstable/main amd64 libcurl4t64 amd64 8.12.1-3 [369 kB] Get: 76 http://deb.debian.org/debian unstable/main amd64 libjsoncpp26 amd64 1.9.6-3 [81.7 kB] Get: 77 http://deb.debian.org/debian unstable/main amd64 librhash1 amd64 1.4.5-1 [132 kB] Get: 78 http://deb.debian.org/debian unstable/main amd64 libuv1t64 amd64 1.50.0-2 [154 kB] Get: 79 http://deb.debian.org/debian unstable/main amd64 cmake amd64 3.31.6-1 [12.0 MB] Get: 80 http://deb.debian.org/debian unstable/main amd64 libdebhelper-perl all 13.24.1 [90.9 kB] Get: 81 http://deb.debian.org/debian unstable/main amd64 libtool all 2.5.4-4 [539 kB] Get: 82 http://deb.debian.org/debian unstable/main amd64 dh-autoreconf all 20 [17.1 kB] Get: 83 http://deb.debian.org/debian unstable/main amd64 libarchive-zip-perl all 1.68-1 [104 kB] Get: 84 http://deb.debian.org/debian unstable/main amd64 libfile-stripnondeterminism-perl all 1.14.1-2 [19.7 kB] Get: 85 http://deb.debian.org/debian unstable/main amd64 dh-strip-nondeterminism all 1.14.1-2 [8620 B] Get: 86 http://deb.debian.org/debian unstable/main amd64 libelf1t64 amd64 0.192-4 [189 kB] Get: 87 http://deb.debian.org/debian unstable/main amd64 dwz amd64 0.15-1+b1 [110 kB] Get: 88 http://deb.debian.org/debian unstable/main amd64 gettext amd64 0.23.1-1 [1680 kB] Get: 89 http://deb.debian.org/debian unstable/main amd64 intltool-debian all 0.35.0+20060710.6 [22.9 kB] Get: 90 http://deb.debian.org/debian unstable/main amd64 po-debconf all 1.0.21+nmu1 [248 kB] Get: 91 http://deb.debian.org/debian unstable/main amd64 debhelper all 13.24.1 [920 kB] Get: 92 http://deb.debian.org/debian unstable/main amd64 dh-python all 6.20250308 [115 kB] Get: 93 http://deb.debian.org/debian unstable/main amd64 xml-core all 0.19 [20.1 kB] Get: 94 http://deb.debian.org/debian unstable/main amd64 docutils-common all 0.21.2+dfsg-2 [128 kB] Get: 95 http://deb.debian.org/debian unstable/main amd64 libz3-4 amd64 4.13.3-1 [8560 kB] Get: 96 http://deb.debian.org/debian unstable/main amd64 libllvm19 amd64 1:19.1.7-1+b1 [26.0 MB] Get: 97 http://deb.debian.org/debian unstable/main amd64 libclang-cpp19 amd64 1:19.1.7-1+b1 [13.2 MB] Get: 98 http://deb.debian.org/debian unstable/main amd64 libclang1-19 amd64 1:19.1.7-1+b1 [7614 kB] Get: 99 http://deb.debian.org/debian unstable/main amd64 libfmt10 amd64 10.1.1+ds1-4 [127 kB] Get: 100 http://deb.debian.org/debian unstable/main amd64 doxygen amd64 1.9.8+ds-2.1 [5017 kB] Get: 101 http://deb.debian.org/debian unstable/main amd64 libpng16-16t64 amd64 1.6.47-1 [282 kB] Get: 102 http://deb.debian.org/debian unstable/main amd64 libfreetype6 amd64 2.13.3+dfsg-1 [452 kB] Get: 103 http://deb.debian.org/debian unstable/main amd64 libfontenc1 amd64 1:1.1.8-1+b2 [23.3 kB] Get: 104 http://deb.debian.org/debian unstable/main amd64 x11-common all 1:7.7+24 [217 kB] Get: 105 http://deb.debian.org/debian unstable/main amd64 xfonts-encodings all 1:1.0.4-2.2 [577 kB] Get: 106 http://deb.debian.org/debian unstable/main amd64 xfonts-utils amd64 1:7.7+7 [93.3 kB] Get: 107 http://deb.debian.org/debian unstable/main amd64 fonts-urw-base35 all 20200910-8 [10.8 MB] Get: 108 http://deb.debian.org/debian unstable/main amd64 fontconfig-config amd64 2.15.0-2.1 [318 kB] Get: 109 http://deb.debian.org/debian unstable/main amd64 libfontconfig1 amd64 2.15.0-2.1 [391 kB] Get: 110 http://deb.debian.org/debian unstable/main amd64 fontconfig amd64 2.15.0-2.1 [463 kB] Get: 111 http://deb.debian.org/debian unstable/main amd64 fonts-lmodern all 2.005-1 [4540 kB] Get: 112 http://deb.debian.org/debian unstable/main amd64 python3-soupsieve all 2.6-1 [38.3 kB] Get: 113 http://deb.debian.org/debian unstable/main amd64 python3-typing-extensions all 4.12.2-2 [73.0 kB] Get: 114 http://deb.debian.org/debian unstable/main amd64 python3-bs4 all 4.13.3-2 [166 kB] Get: 115 http://deb.debian.org/debian unstable/main amd64 python3-pygments all 2.18.0+dfsg-2 [836 kB] Get: 116 http://deb.debian.org/debian unstable/main amd64 python3-defusedxml all 0.7.1-3 [43.4 kB] Get: 117 http://deb.debian.org/debian unstable/main amd64 libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [326 kB] Get: 118 http://deb.debian.org/debian unstable/main amd64 libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [116 kB] Get: 119 http://deb.debian.org/debian unstable/main amd64 libjs-sphinxdoc all 8.1.3-5 [30.5 kB] Get: 120 http://deb.debian.org/debian unstable/main amd64 libjson-perl all 4.10000-1 [87.5 kB] Get: 121 http://deb.debian.org/debian unstable/main amd64 sphinx-common all 8.1.3-5 [617 kB] Get: 122 http://deb.debian.org/debian unstable/main amd64 python3-alabaster all 0.7.16-0.1 [27.9 kB] Get: 123 http://deb.debian.org/debian unstable/main amd64 python-babel-localedata all 2.17.0-1 [6050 kB] Get: 124 http://deb.debian.org/debian unstable/main amd64 python3-babel all 2.17.0-1 [117 kB] Get: 125 http://deb.debian.org/debian unstable/main amd64 python3-roman all 5.0-1 [10.6 kB] Get: 126 http://deb.debian.org/debian unstable/main amd64 python3-docutils all 0.21.2+dfsg-2 [403 kB] Get: 127 http://deb.debian.org/debian unstable/main amd64 python3-imagesize all 1.4.1-1 [6688 B] Get: 128 http://deb.debian.org/debian unstable/main amd64 python3-markupsafe amd64 2.1.5-1+b3 [14.0 kB] Get: 129 http://deb.debian.org/debian unstable/main amd64 python3-jinja2 all 3.1.5-2 [107 kB] Get: 130 http://deb.debian.org/debian unstable/main amd64 python3-packaging all 24.2-1 [55.3 kB] Get: 131 http://deb.debian.org/debian unstable/main amd64 python3-certifi all 2025.1.31+ds-1 [9652 B] Get: 132 http://deb.debian.org/debian unstable/main amd64 python3-charset-normalizer amd64 3.4.1-1+b1 [125 kB] Get: 133 http://deb.debian.org/debian unstable/main amd64 python3-idna all 3.10-1 [42.0 kB] Get: 134 http://deb.debian.org/debian unstable/main amd64 python3-urllib3 all 2.3.0-2 [114 kB] Get: 135 http://deb.debian.org/debian unstable/main amd64 python3-chardet all 5.2.0+dfsg-2 [108 kB] Get: 136 http://deb.debian.org/debian unstable/main amd64 python3-requests all 2.32.3+dfsg-4 [72.1 kB] Get: 137 http://deb.debian.org/debian unstable/main amd64 python3-snowballstemmer all 2.2.0-4 [58.0 kB] Get: 138 http://deb.debian.org/debian unstable/main amd64 python3-sphinx all 8.1.3-5 [468 kB] Get: 139 http://deb.debian.org/debian unstable/main amd64 sphinx-basic-ng all 1.0.0~beta2-1 [13.0 kB] Get: 140 http://deb.debian.org/debian unstable/main amd64 furo all 2024.08.06+dfsg-1 [62.8 kB] Get: 141 http://deb.debian.org/debian unstable/main amd64 libgfortran-14-dev amd64 14.2.0-18 [880 kB] Get: 142 http://deb.debian.org/debian unstable/main amd64 gfortran-14-x86-64-linux-gnu amd64 14.2.0-18 [11.7 MB] Get: 143 http://deb.debian.org/debian unstable/main amd64 gfortran-14 amd64 14.2.0-18 [14.5 kB] Get: 144 http://deb.debian.org/debian unstable/main amd64 libgs-common all 10.04.0~dfsg-2 [148 kB] Get: 145 http://deb.debian.org/debian unstable/main amd64 libgs10-common all 10.04.0~dfsg-2 [475 kB] Get: 146 http://deb.debian.org/debian unstable/main amd64 libavahi-common-data amd64 0.8-16 [112 kB] Get: 147 http://deb.debian.org/debian unstable/main amd64 libavahi-common3 amd64 0.8-16 [44.2 kB] Get: 148 http://deb.debian.org/debian unstable/main amd64 libdbus-1-3 amd64 1.16.2-2 [178 kB] Get: 149 http://deb.debian.org/debian unstable/main amd64 libavahi-client3 amd64 0.8-16 [48.4 kB] Get: 150 http://deb.debian.org/debian unstable/main amd64 libcups2t64 amd64 2.4.10-2+b1 [251 kB] Get: 151 http://deb.debian.org/debian unstable/main amd64 libidn12 amd64 1.42-3 [81.0 kB] Get: 152 http://deb.debian.org/debian unstable/main amd64 libijs-0.35 amd64 0.35-15.2 [14.8 kB] Get: 153 http://deb.debian.org/debian unstable/main amd64 libjbig2dec0 amd64 0.20-1+b3 [65.1 kB] Get: 154 http://deb.debian.org/debian unstable/main amd64 libjpeg62-turbo amd64 1:2.1.5-3.1 [168 kB] Get: 155 http://deb.debian.org/debian unstable/main amd64 liblcms2-2 amd64 2.16-2 [160 kB] Get: 156 http://deb.debian.org/debian unstable/main amd64 libopenjp2-7 amd64 2.5.3-2 [204 kB] Get: 157 http://deb.debian.org/debian unstable/main amd64 libpaper2 amd64 2.2.5-0.3+b1 [16.6 kB] Get: 158 http://deb.debian.org/debian unstable/main amd64 libdeflate0 amd64 1.23-1+b1 [47.5 kB] Get: 159 http://deb.debian.org/debian unstable/main amd64 libjbig0 amd64 2.1-6.1+b2 [32.1 kB] Get: 160 http://deb.debian.org/debian unstable/main amd64 liblerc4 amd64 4.0.0+ds-5 [183 kB] Get: 161 http://deb.debian.org/debian unstable/main amd64 libsharpyuv0 amd64 1.5.0-0.1 [116 kB] Get: 162 http://deb.debian.org/debian unstable/main amd64 libwebp7 amd64 1.5.0-0.1 [318 kB] Get: 163 http://deb.debian.org/debian unstable/main amd64 libtiff6 amd64 4.5.1+git230720-5 [324 kB] Get: 164 http://deb.debian.org/debian unstable/main amd64 libxau6 amd64 1:1.0.11-1 [20.4 kB] Get: 165 http://deb.debian.org/debian unstable/main amd64 libxdmcp6 amd64 1:1.1.5-1 [27.8 kB] Get: 166 http://deb.debian.org/debian unstable/main amd64 libxcb1 amd64 1.17.0-2+b1 [144 kB] Get: 167 http://deb.debian.org/debian unstable/main amd64 libx11-data all 2:1.8.10-2 [337 kB] Get: 168 http://deb.debian.org/debian unstable/main amd64 libx11-6 amd64 2:1.8.10-2 [813 kB] Get: 169 http://deb.debian.org/debian unstable/main amd64 libice6 amd64 2:1.1.1-1 [65.4 kB] Get: 170 http://deb.debian.org/debian unstable/main amd64 libsm6 amd64 2:1.2.4-1 [35.2 kB] Get: 171 http://deb.debian.org/debian unstable/main amd64 libxt6t64 amd64 1:1.2.1-1.2+b2 [188 kB] Get: 172 http://deb.debian.org/debian unstable/main amd64 libgs10 amd64 10.04.0~dfsg-2+b1 [2561 kB] Get: 173 http://deb.debian.org/debian unstable/main amd64 ghostscript amd64 10.04.0~dfsg-2+b1 [50.9 kB] Get: 174 http://deb.debian.org/debian unstable/main amd64 libdav1d7 amd64 1.5.1-1 [559 kB] Get: 175 http://deb.debian.org/debian unstable/main amd64 libheif-plugin-dav1d amd64 1.19.7-1 [11.7 kB] Get: 176 http://deb.debian.org/debian unstable/main amd64 libde265-0 amd64 1.0.15-1+b3 [189 kB] Get: 177 http://deb.debian.org/debian unstable/main amd64 libheif-plugin-libde265 amd64 1.19.7-1 [15.3 kB] Get: 178 http://deb.debian.org/debian unstable/main amd64 libheif1 amd64 1.19.7-1 [520 kB] Get: 179 http://deb.debian.org/debian unstable/main amd64 libgif7 amd64 5.2.2-1+b1 [44.2 kB] Get: 180 http://deb.debian.org/debian unstable/main amd64 libhwy1t64 amd64 1.2.0-2+b2 [676 kB] Get: 181 http://deb.debian.org/debian unstable/main amd64 libimath-3-1-29t64 amd64 3.1.12-1+b3 [45.5 kB] Get: 182 http://deb.debian.org/debian unstable/main amd64 libopenexr-3-1-30 amd64 3.1.13-1 [963 kB] Get: 183 http://deb.debian.org/debian unstable/main amd64 libjxl0.10 amd64 0.10.4-2 [1096 kB] Get: 184 http://deb.debian.org/debian unstable/main amd64 libwebpmux3 amd64 1.5.0-0.1 [126 kB] Get: 185 http://deb.debian.org/debian unstable/main amd64 libwmflite-0.2-7 amd64 0.2.13-1.1+b3 [75.6 kB] Get: 186 http://deb.debian.org/debian unstable/main amd64 libxext6 amd64 2:1.3.4-1+b3 [50.4 kB] Get: 187 http://deb.debian.org/debian unstable/main amd64 libgraphicsmagick-q16-3t64 amd64 1.4+really1.3.45+hg17689-1 [1223 kB] Get: 188 http://deb.debian.org/debian unstable/main amd64 graphicsmagick amd64 1.4+really1.3.45+hg17689-1 [1077 kB] Get: 189 http://deb.debian.org/debian unstable/main amd64 libann0 amd64 1.1.2+doc-9+b1 [25.1 kB] Get: 190 http://deb.debian.org/debian unstable/main amd64 libcdt5 amd64 2.42.4-3 [40.3 kB] Get: 191 http://deb.debian.org/debian unstable/main amd64 libcgraph6 amd64 2.42.4-3 [64.0 kB] Get: 192 http://deb.debian.org/debian unstable/main amd64 libaom3 amd64 3.12.0-1 [1870 kB] Get: 193 http://deb.debian.org/debian unstable/main amd64 libabsl20240722 amd64 20240722.0-1.5 [492 kB] Get: 194 http://deb.debian.org/debian unstable/main amd64 libgav1-1 amd64 0.19.0-3+b1 [353 kB] Get: 195 http://deb.debian.org/debian unstable/main amd64 librav1e0.7 amd64 0.7.1-9+b1 [946 kB] Get: 196 http://deb.debian.org/debian unstable/main amd64 libsvtav1enc2 amd64 2.3.0+dfsg-1 [2489 kB] Get: 197 http://deb.debian.org/debian unstable/main amd64 libyuv0 amd64 0.0.1904.20250204-1 [174 kB] Get: 198 http://deb.debian.org/debian unstable/main amd64 libavif16 amd64 1.2.0-1 [133 kB] Get: 199 http://deb.debian.org/debian unstable/main amd64 libimagequant0 amd64 2.18.0-1+b2 [35.2 kB] Get: 200 http://deb.debian.org/debian unstable/main amd64 libfribidi0 amd64 1.0.16-1 [26.5 kB] Get: 201 http://deb.debian.org/debian unstable/main amd64 libglib2.0-0t64 amd64 2.84.0-1 [1514 kB] Get: 202 http://deb.debian.org/debian unstable/main amd64 libgraphite2-3 amd64 1.3.14-2+b1 [75.4 kB] Get: 203 http://deb.debian.org/debian unstable/main amd64 libharfbuzz0b amd64 10.2.0-1 [479 kB] Get: 204 http://deb.debian.org/debian unstable/main amd64 libraqm0 amd64 0.10.2-1 [13.9 kB] Get: 205 http://deb.debian.org/debian unstable/main amd64 libxpm4 amd64 1:3.5.17-1+b3 [56.2 kB] Get: 206 http://deb.debian.org/debian unstable/main amd64 libgd3 amd64 2.3.3-12+b1 [126 kB] Get: 207 http://deb.debian.org/debian unstable/main amd64 libgts-0.7-5t64 amd64 0.7.6+darcs121130-5.2+b1 [160 kB] Get: 208 http://deb.debian.org/debian unstable/main amd64 libpixman-1-0 amd64 0.44.0-3 [248 kB] Get: 209 http://deb.debian.org/debian unstable/main amd64 libxcb-render0 amd64 1.17.0-2+b1 [115 kB] Get: 210 http://deb.debian.org/debian unstable/main amd64 libxcb-shm0 amd64 1.17.0-2+b1 [105 kB] Get: 211 http://deb.debian.org/debian unstable/main amd64 libxrender1 amd64 1:0.9.10-1.1+b4 [27.8 kB] Get: 212 http://deb.debian.org/debian unstable/main amd64 libcairo2 amd64 1.18.2-2 [535 kB] Get: 213 http://deb.debian.org/debian unstable/main amd64 libltdl7 amd64 2.5.4-4 [416 kB] Get: 214 http://deb.debian.org/debian unstable/main amd64 libthai-data all 0.1.29-2 [168 kB] Get: 215 http://deb.debian.org/debian unstable/main amd64 libdatrie1 amd64 0.2.13-3+b1 [38.1 kB] Get: 216 http://deb.debian.org/debian unstable/main amd64 libthai0 amd64 0.1.29-2+b1 [49.4 kB] Get: 217 http://deb.debian.org/debian unstable/main amd64 libpango-1.0-0 amd64 1.56.1-1 [226 kB] Get: 218 http://deb.debian.org/debian unstable/main amd64 libpangoft2-1.0-0 amd64 1.56.1-1 [55.3 kB] Get: 219 http://deb.debian.org/debian unstable/main amd64 libpangocairo-1.0-0 amd64 1.56.1-1 [35.8 kB] Get: 220 http://deb.debian.org/debian unstable/main amd64 libpathplan4 amd64 2.42.4-3 [42.6 kB] Get: 221 http://deb.debian.org/debian unstable/main amd64 libgvc6 amd64 2.42.4-3 [686 kB] Get: 222 http://deb.debian.org/debian unstable/main amd64 libgvpr2 amd64 2.42.4-3 [192 kB] Get: 223 http://deb.debian.org/debian unstable/main amd64 liblab-gamut1 amd64 2.42.4-3 [198 kB] Get: 224 http://deb.debian.org/debian unstable/main amd64 libxmu6 amd64 2:1.1.3-3+b4 [59.0 kB] Get: 225 http://deb.debian.org/debian unstable/main amd64 libxaw7 amd64 2:1.0.16-1 [212 kB] Get: 226 http://deb.debian.org/debian unstable/main amd64 graphviz amd64 2.42.4-3 [621 kB] Get: 227 http://deb.debian.org/debian unstable/main amd64 libnl-3-200 amd64 3.7.0-1 [59.4 kB] Get: 228 http://deb.debian.org/debian unstable/main amd64 libnl-route-3-200 amd64 3.7.0-1 [182 kB] Get: 229 http://deb.debian.org/debian unstable/main amd64 libibverbs1 amd64 56.0-2 [62.2 kB] Get: 230 http://deb.debian.org/debian unstable/main amd64 ibverbs-providers amd64 56.0-2 [357 kB] Get: 231 http://deb.debian.org/debian unstable/main amd64 libllvm17t64 amd64 1:17.0.6-21+b1 [23.6 MB] Get: 232 http://deb.debian.org/debian unstable/main amd64 libamd-comgr2 amd64 6.0+git20231212.4510c28+dfsg-3+b2 [13.0 MB] Get: 233 http://deb.debian.org/debian unstable/main amd64 libdrm-common all 2.4.124-1 [8180 B] Get: 234 http://deb.debian.org/debian unstable/main amd64 libdrm2 amd64 2.4.124-1 [38.9 kB] Get: 235 http://deb.debian.org/debian unstable/main amd64 libdrm-amdgpu1 amd64 2.4.124-1 [22.4 kB] Get: 236 http://deb.debian.org/debian unstable/main amd64 libnuma1 amd64 2.0.18-1+b1 [22.3 kB] Get: 237 http://deb.debian.org/debian unstable/main amd64 libhsakmt1 amd64 6.2.4+ds-1 [61.1 kB] Get: 238 http://deb.debian.org/debian unstable/main amd64 libhsa-runtime64-1 amd64 6.1.2-3 [535 kB] Get: 239 http://deb.debian.org/debian unstable/main amd64 libamdhip64-5 amd64 5.7.1-5+b1 [8882 kB] Get: 240 http://deb.debian.org/debian unstable/main amd64 libapache-pom-java all 33-2 [5852 B] Get: 241 http://deb.debian.org/debian unstable/main amd64 libblas-dev amd64 3.12.1-2 [170 kB] Get: 242 http://deb.debian.org/debian unstable/main amd64 libboost1.83-dev amd64 1.83.0-4.1+b1 [10.6 MB] Get: 243 http://deb.debian.org/debian unstable/main amd64 libboost-dev amd64 1.83.0.2+b2 [3836 B] Get: 244 http://deb.debian.org/debian unstable/main amd64 libcommons-parent-java all 56-1 [10.8 kB] Get: 245 http://deb.debian.org/debian unstable/main amd64 libcommons-logging-java all 1.3.0-1 [68.6 kB] Get: 246 http://deb.debian.org/debian unstable/main amd64 libevent-2.1-7t64 amd64 2.1.12-stable-10+b1 [182 kB] Get: 247 http://deb.debian.org/debian unstable/main amd64 libevent-core-2.1-7t64 amd64 2.1.12-stable-10+b1 [132 kB] Get: 248 http://deb.debian.org/debian unstable/main amd64 libevent-extra-2.1-7t64 amd64 2.1.12-stable-10+b1 [108 kB] Get: 249 http://deb.debian.org/debian unstable/main amd64 libevent-pthreads-2.1-7t64 amd64 2.1.12-stable-10+b1 [54.3 kB] Get: 250 http://deb.debian.org/debian unstable/main amd64 libevent-openssl-2.1-7t64 amd64 2.1.12-stable-10+b1 [61.1 kB] Get: 251 http://deb.debian.org/debian unstable/main amd64 libevent-dev amd64 2.1.12-stable-10+b1 [305 kB] Get: 252 http://deb.debian.org/debian unstable/main amd64 libexpat1-dev amd64 2.6.4-1 [158 kB] Get: 253 http://deb.debian.org/debian unstable/main amd64 libpsm-infinipath1 amd64 3.3+20.604758e7-6.3 [170 kB] Get: 254 http://deb.debian.org/debian unstable/main amd64 libpsm2-2 amd64 11.2.185-2.1 [181 kB] Get: 255 http://deb.debian.org/debian unstable/main amd64 librdmacm1t64 amd64 56.0-2 [70.2 kB] Get: 256 http://deb.debian.org/debian unstable/main amd64 libfabric1 amd64 1.17.0-3.1 [631 kB] Get: 257 http://deb.debian.org/debian unstable/main amd64 libfftw3-double3 amd64 3.3.10-2+b1 [781 kB] Get: 258 http://deb.debian.org/debian unstable/main amd64 libfftw3-long3 amd64 3.3.10-2+b1 [347 kB] Get: 259 http://deb.debian.org/debian unstable/main amd64 libfftw3-quad3 amd64 3.3.10-2+b1 [618 kB] Get: 260 http://deb.debian.org/debian unstable/main amd64 libfftw3-single3 amd64 3.3.10-2+b1 [809 kB] Get: 261 http://deb.debian.org/debian unstable/main amd64 libfftw3-bin amd64 3.3.10-2+b1 [51.3 kB] Get: 262 http://deb.debian.org/debian unstable/main amd64 libfftw3-dev amd64 3.3.10-2+b1 [2118 kB] Get: 263 http://deb.debian.org/debian unstable/main amd64 libfontbox-java all 1:1.8.16-5 [211 kB] Get: 264 http://deb.debian.org/debian unstable/main amd64 libhwloc15 amd64 2.12.0-1 [164 kB] Get: 265 http://deb.debian.org/debian unstable/main amd64 libnuma-dev amd64 2.0.18-1+b1 [36.6 kB] Get: 266 http://deb.debian.org/debian unstable/main amd64 libltdl-dev amd64 2.5.4-4 [168 kB] Get: 267 http://deb.debian.org/debian unstable/main amd64 libhwloc-dev amd64 2.12.0-1 [255 kB] Get: 268 http://deb.debian.org/debian unstable/main amd64 libpciaccess0 amd64 0.17-3+b3 [51.9 kB] Get: 269 http://deb.debian.org/debian unstable/main amd64 libxnvctrl0 amd64 535.171.04-1+b2 [14.2 kB] Get: 270 http://deb.debian.org/debian unstable/main amd64 ocl-icd-libopencl1 amd64 2.3.2-1+b2 [40.2 kB] Get: 271 http://deb.debian.org/debian unstable/main amd64 libhwloc-plugins amd64 2.12.0-1 [18.1 kB] Get: 272 http://deb.debian.org/debian unstable/main amd64 libibumad3 amd64 56.0-2 [29.8 kB] Get: 273 http://deb.debian.org/debian unstable/main amd64 libibmad5 amd64 56.0-2 [44.3 kB] Get: 274 http://deb.debian.org/debian unstable/main amd64 libnl-3-dev amd64 3.7.0-1 [100 kB] Get: 275 http://deb.debian.org/debian unstable/main amd64 libnl-route-3-dev amd64 3.7.0-1 [200 kB] Get: 276 http://deb.debian.org/debian unstable/main amd64 libibverbs-dev amd64 56.0-2 [655 kB] Get: 277 http://deb.debian.org/debian unstable/main amd64 libjs-jquery-ui all 1.13.2+dfsg-1 [250 kB] Get: 278 http://deb.debian.org/debian unstable/main amd64 libkpathsea6 amd64 2024.20240313.70630+ds-5+b1 [157 kB] Get: 279 http://deb.debian.org/debian unstable/main amd64 liblapack-dev amd64 3.12.1-2 [4998 kB] Get: 280 http://deb.debian.org/debian unstable/main amd64 libmpfi0 amd64 1.5.4+ds-4 [35.5 kB] Get: 281 http://deb.debian.org/debian unstable/main amd64 libmunge2 amd64 0.5.16-1 [19.7 kB] Get: 282 http://deb.debian.org/debian unstable/main amd64 libmuparser2v5 amd64 2.3.4-1+b1 [149 kB] Get: 283 http://deb.debian.org/debian unstable/main amd64 libmuparser-dev amd64 2.3.4-1+b1 [33.6 kB] Get: 284 http://deb.debian.org/debian unstable/main amd64 libpmix2t64 amd64 5.0.6-5 [651 kB] Get: 285 http://deb.debian.org/debian unstable/main amd64 libucx0 amd64 1.18.1+ds-2 [1196 kB] Get: 286 http://deb.debian.org/debian unstable/main amd64 libopenmpi40 amd64 5.0.7-1 [2365 kB] Get: 287 http://deb.debian.org/debian unstable/main amd64 openmpi-common all 5.0.7-1 [97.2 kB] Get: 288 http://deb.debian.org/debian unstable/main amd64 zlib1g-dev amd64 1:1.3.dfsg+really1.3.1-1+b1 [920 kB] Get: 289 http://deb.debian.org/debian unstable/main amd64 libpmix-dev amd64 5.0.6-5 [3961 kB] Get: 290 http://deb.debian.org/debian unstable/main amd64 openmpi-bin amd64 5.0.7-1 [189 kB] Get: 291 http://deb.debian.org/debian unstable/main amd64 libopenmpi-dev amd64 5.0.7-1 [1089 kB] Get: 292 http://deb.debian.org/debian unstable/main amd64 libpaper-utils amd64 2.2.5-0.3+b1 [16.4 kB] Get: 293 http://deb.debian.org/debian unstable/main amd64 libpdfbox-java all 1:1.8.16-5 [5527 kB] Get: 294 http://deb.debian.org/debian unstable/main amd64 libpkgconf3 amd64 1.8.1-4 [36.4 kB] Get: 295 http://deb.debian.org/debian unstable/main amd64 libpotrace0 amd64 1.16-2+b2 [25.6 kB] Get: 296 http://deb.debian.org/debian unstable/main amd64 libptexenc1 amd64 2024.20240313.70630+ds-5+b1 [49.4 kB] Get: 297 http://deb.debian.org/debian unstable/main amd64 libpython3.13 amd64 3.13.2-1 [2151 kB] Get: 298 http://deb.debian.org/debian unstable/main amd64 libpython3.13-dev amd64 3.13.2-1 [5005 kB] Get: 299 http://deb.debian.org/debian unstable/main amd64 libpython3-dev amd64 3.13.2-2 [10.3 kB] Get: 300 http://deb.debian.org/debian unstable/main amd64 libsynctex2 amd64 2024.20240313.70630+ds-5+b1 [63.0 kB] Get: 301 http://deb.debian.org/debian unstable/main amd64 libteckit0 amd64 2.5.12+ds1-1+b1 [341 kB] Get: 302 http://deb.debian.org/debian unstable/main amd64 libtexlua53-5 amd64 2024.20240313.70630+ds-5+b1 [115 kB] Get: 303 http://deb.debian.org/debian unstable/main amd64 libxi6 amd64 2:1.8.2-1 [78.9 kB] Get: 304 http://deb.debian.org/debian unstable/main amd64 libzzip-0-13t64 amd64 0.13.78+dfsg.1-0.1 [59.0 kB] Get: 305 http://deb.debian.org/debian unstable/main amd64 lsb-release all 12.1-1 [5912 B] Get: 306 http://deb.debian.org/debian unstable/main amd64 mpi-default-bin amd64 1.18 [2576 B] Get: 307 http://deb.debian.org/debian unstable/main amd64 mpi-default-dev amd64 1.18 [3372 B] Get: 308 http://deb.debian.org/debian unstable/main amd64 mscgen amd64 0.20-16 [46.8 kB] Get: 309 http://deb.debian.org/debian unstable/main amd64 pkgconf-bin amd64 1.8.1-4 [30.2 kB] Get: 310 http://deb.debian.org/debian unstable/main amd64 pkgconf amd64 1.8.1-4 [26.2 kB] Get: 311 http://deb.debian.org/debian unstable/main amd64 tex-common all 6.19 [29.4 kB] Get: 312 http://deb.debian.org/debian unstable/main amd64 preview-latex-style all 13.2-1 [350 kB] Get: 313 http://deb.debian.org/debian unstable/main amd64 pybind11-dev all 2.13.6-2 [205 kB] Get: 314 http://deb.debian.org/debian unstable/main amd64 python3-autocommand all 2.2.2-3 [13.6 kB] Get: 315 http://deb.debian.org/debian unstable/main amd64 python3.13-dev amd64 3.13.2-1 [507 kB] Get: 316 http://deb.debian.org/debian unstable/main amd64 python3-dev amd64 3.13.2-2 [26.1 kB] Get: 317 http://deb.debian.org/debian unstable/main amd64 python3-more-itertools all 10.6.0-1 [65.3 kB] Get: 318 http://deb.debian.org/debian unstable/main amd64 python3-typeguard all 4.4.2-1 [37.3 kB] Get: 319 http://deb.debian.org/debian unstable/main amd64 python3-inflect all 7.3.1-2 [32.4 kB] Get: 320 http://deb.debian.org/debian unstable/main amd64 python3-iniconfig all 1.1.1-2 [6396 B] Get: 321 http://deb.debian.org/debian unstable/main amd64 python3-jaraco.context all 6.0.1-1 [8276 B] Get: 322 http://deb.debian.org/debian unstable/main amd64 python3-jaraco.functools all 4.1.0-1 [12.0 kB] Get: 323 http://deb.debian.org/debian unstable/main amd64 python3-mpi4py amd64 4.0.3-3 [763 kB] Get: 324 http://deb.debian.org/debian unstable/main amd64 python3-pkg-resources all 75.8.0-1 [222 kB] Get: 325 http://deb.debian.org/debian unstable/main amd64 python3-networkx all 3.2.1-5 [13.0 MB] Get: 326 http://deb.debian.org/debian unstable/main amd64 python3-pluggy all 1.5.0-1 [26.9 kB] Get: 327 http://deb.debian.org/debian unstable/main amd64 python3-pybind11 all 2.13.6-2 [215 kB] Get: 328 http://deb.debian.org/debian unstable/main amd64 python3-pytest all 8.3.5-1 [250 kB] Get: 329 http://deb.debian.org/debian unstable/main amd64 python3-sphinx-argparse all 0.5.2-1 [59.6 kB] Get: 330 http://deb.debian.org/debian unstable/main amd64 python3-sphinx-copybutton all 0.5.2-2 [17.9 kB] Get: 331 http://deb.debian.org/debian unstable/main amd64 python3-sphinx-inline-tabs all 2023.4.21-1 [35.9 kB] Get: 332 http://deb.debian.org/debian unstable/main amd64 python3-sphinxcontrib.autoprogram all 0.1.9-1 [10.6 kB] Get: 333 http://deb.debian.org/debian unstable/main amd64 rdfind amd64 1.6.0-1+b1 [44.7 kB] Get: 334 http://deb.debian.org/debian unstable/main amd64 symlinks amd64 1.4-5+b1 [9692 B] Get: 335 http://deb.debian.org/debian unstable/main amd64 t1utils amd64 1.41-4 [62.1 kB] Get: 336 http://deb.debian.org/debian unstable/main amd64 tex-gyre all 20180621-6 [6209 kB] Get: 337 http://deb.debian.org/debian unstable/main amd64 texlive-binaries amd64 2024.20240313.70630+ds-5+b1 [8504 kB] Get: 338 http://deb.debian.org/debian unstable/main amd64 xdg-utils all 1.2.1-2 [75.8 kB] Get: 339 http://deb.debian.org/debian unstable/main amd64 texlive-base all 2024.20250114-1 [22.8 MB] Get: 340 http://deb.debian.org/debian unstable/main amd64 texlive-fonts-recommended all 2024.20250114-1 [4991 kB] Get: 341 http://deb.debian.org/debian unstable/main amd64 texlive-latex-base all 2024.20250114-1 [1282 kB] Get: 342 http://deb.debian.org/debian unstable/main amd64 texlive-latex-recommended all 2024.20250114-1 [8760 kB] Get: 343 http://deb.debian.org/debian unstable/main amd64 texlive-pictures all 2024.20250114-1 [17.1 MB] Get: 344 http://deb.debian.org/debian unstable/main amd64 texlive-latex-extra all 2024.20250114-1 [24.7 MB] Fetched 396 MB in 8s (50.7 MB/s) Preconfiguring packages ... Selecting previously unselected package poppler-data. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19783 files and directories currently installed.) Preparing to unpack .../poppler-data_0.4.12-1_all.deb ... Unpacking poppler-data (0.4.12-1) ... Selecting previously unselected package libpython3.13-minimal:amd64. Preparing to unpack .../libpython3.13-minimal_3.13.2-1_amd64.deb ... Unpacking libpython3.13-minimal:amd64 (3.13.2-1) ... Selecting previously unselected package libexpat1:amd64. Preparing to unpack .../libexpat1_2.6.4-1_amd64.deb ... Unpacking libexpat1:amd64 (2.6.4-1) ... Selecting previously unselected package python3.13-minimal. Preparing to unpack .../python3.13-minimal_3.13.2-1_amd64.deb ... Unpacking python3.13-minimal (3.13.2-1) ... Setting up libpython3.13-minimal:amd64 (3.13.2-1) ... Setting up libexpat1:amd64 (2.6.4-1) ... Setting up python3.13-minimal (3.13.2-1) ... Selecting previously unselected package python3-minimal. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 20651 files and directories currently installed.) Preparing to unpack .../0-python3-minimal_3.13.2-2_amd64.deb ... Unpacking python3-minimal (3.13.2-2) ... Selecting previously unselected package media-types. Preparing to unpack .../1-media-types_13.0.0_all.deb ... Unpacking media-types (13.0.0) ... Selecting previously unselected package netbase. Preparing to unpack .../2-netbase_6.4_all.deb ... Unpacking netbase (6.4) ... Selecting previously unselected package tzdata. Preparing to unpack .../3-tzdata_2025a-2_all.deb ... Unpacking tzdata (2025a-2) ... Selecting previously unselected package libffi8:amd64. Preparing to unpack .../4-libffi8_3.4.7-1_amd64.deb ... Unpacking libffi8:amd64 (3.4.7-1) ... Selecting previously unselected package readline-common. Preparing to unpack .../5-readline-common_8.2-6_all.deb ... Unpacking readline-common (8.2-6) ... Selecting previously unselected package libreadline8t64:amd64. Preparing to unpack .../6-libreadline8t64_8.2-6_amd64.deb ... Adding 'diversion of /lib/x86_64-linux-gnu/libhistory.so.8 to /lib/x86_64-linux-gnu/libhistory.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libhistory.so.8.2 to /lib/x86_64-linux-gnu/libhistory.so.8.2.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libreadline.so.8 to /lib/x86_64-linux-gnu/libreadline.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libreadline.so.8.2 to /lib/x86_64-linux-gnu/libreadline.so.8.2.usr-is-merged by libreadline8t64' Unpacking libreadline8t64:amd64 (8.2-6) ... Selecting previously unselected package libpython3.13-stdlib:amd64. Preparing to unpack .../7-libpython3.13-stdlib_3.13.2-1_amd64.deb ... Unpacking libpython3.13-stdlib:amd64 (3.13.2-1) ... Selecting previously unselected package python3.13. Preparing to unpack .../8-python3.13_3.13.2-1_amd64.deb ... Unpacking python3.13 (3.13.2-1) ... Selecting previously unselected package libpython3-stdlib:amd64. Preparing to unpack .../9-libpython3-stdlib_3.13.2-2_amd64.deb ... Unpacking libpython3-stdlib:amd64 (3.13.2-2) ... Setting up python3-minimal (3.13.2-2) ... Selecting previously unselected package python3. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 21661 files and directories currently installed.) Preparing to unpack .../000-python3_3.13.2-2_amd64.deb ... Unpacking python3 (3.13.2-2) ... Selecting previously unselected package python3-numpy-dev:amd64. Preparing to unpack .../001-python3-numpy-dev_1%3a2.2.3+ds-5_amd64.deb ... Unpacking python3-numpy-dev:amd64 (1:2.2.3+ds-5) ... Selecting previously unselected package libblas3:amd64. Preparing to unpack .../002-libblas3_3.12.1-2_amd64.deb ... Unpacking libblas3:amd64 (3.12.1-2) ... Selecting previously unselected package libgfortran5:amd64. Preparing to unpack .../003-libgfortran5_14.2.0-18_amd64.deb ... Unpacking libgfortran5:amd64 (14.2.0-18) ... Selecting previously unselected package liblapack3:amd64. Preparing to unpack .../004-liblapack3_3.12.1-2_amd64.deb ... Unpacking liblapack3:amd64 (3.12.1-2) ... Selecting previously unselected package python3-numpy. Preparing to unpack .../005-python3-numpy_1%3a2.2.3+ds-5_amd64.deb ... Unpacking python3-numpy (1:2.2.3+ds-5) ... Selecting previously unselected package sgml-base. Preparing to unpack .../006-sgml-base_1.31_all.deb ... Unpacking sgml-base (1.31) ... Selecting previously unselected package libproc2-0:amd64. Preparing to unpack .../007-libproc2-0_2%3a4.0.4-7_amd64.deb ... Unpacking libproc2-0:amd64 (2:4.0.4-7) ... Selecting previously unselected package procps. Preparing to unpack .../008-procps_2%3a4.0.4-7_amd64.deb ... Unpacking procps (2:4.0.4-7) ... Selecting previously unselected package sensible-utils. Preparing to unpack .../009-sensible-utils_0.0.24_all.deb ... Unpacking sensible-utils (0.0.24) ... Selecting previously unselected package bash-completion. Preparing to unpack .../010-bash-completion_1%3a2.16.0-7_all.deb ... Unpacking bash-completion (1:2.16.0-7) ... Selecting previously unselected package openssl. Preparing to unpack .../011-openssl_3.4.1-1_amd64.deb ... Unpacking openssl (3.4.1-1) ... Selecting previously unselected package ca-certificates. Preparing to unpack .../012-ca-certificates_20241223_all.deb ... Unpacking ca-certificates (20241223) ... Selecting previously unselected package libmagic-mgc. Preparing to unpack .../013-libmagic-mgc_1%3a5.45-3+b1_amd64.deb ... Unpacking libmagic-mgc (1:5.45-3+b1) ... Selecting previously unselected package libmagic1t64:amd64. Preparing to unpack .../014-libmagic1t64_1%3a5.45-3+b1_amd64.deb ... Unpacking libmagic1t64:amd64 (1:5.45-3+b1) ... Selecting previously unselected package file. Preparing to unpack .../015-file_1%3a5.45-3+b1_amd64.deb ... Unpacking file (1:5.45-3+b1) ... Selecting previously unselected package gettext-base. Preparing to unpack .../016-gettext-base_0.23.1-1_amd64.deb ... Unpacking gettext-base (0.23.1-1) ... Selecting previously unselected package libuchardet0:amd64. Preparing to unpack .../017-libuchardet0_0.0.8-1+b2_amd64.deb ... Unpacking libuchardet0:amd64 (0.0.8-1+b2) ... Selecting previously unselected package groff-base. Preparing to unpack .../018-groff-base_1.23.0-7_amd64.deb ... Unpacking groff-base (1.23.0-7) ... Selecting previously unselected package bsdextrautils. Preparing to unpack .../019-bsdextrautils_2.40.4-5_amd64.deb ... Unpacking bsdextrautils (2.40.4-5) ... Selecting previously unselected package libpipeline1:amd64. Preparing to unpack .../020-libpipeline1_1.5.8-1_amd64.deb ... Unpacking libpipeline1:amd64 (1.5.8-1) ... Selecting previously unselected package man-db. Preparing to unpack .../021-man-db_2.13.0-1_amd64.deb ... Unpacking man-db (2.13.0-1) ... Selecting previously unselected package libedit2:amd64. Preparing to unpack .../022-libedit2_3.1-20250104-1_amd64.deb ... Unpacking libedit2:amd64 (3.1-20250104-1) ... Selecting previously unselected package libcbor0.10:amd64. Preparing to unpack .../023-libcbor0.10_0.10.2-2_amd64.deb ... Unpacking libcbor0.10:amd64 (0.10.2-2) ... Selecting previously unselected package libfido2-1:amd64. Preparing to unpack .../024-libfido2-1_1.15.0-1+b1_amd64.deb ... Unpacking libfido2-1:amd64 (1.15.0-1+b1) ... Selecting previously unselected package libkrb5support0:amd64. Preparing to unpack .../025-libkrb5support0_1.21.3-5_amd64.deb ... Unpacking libkrb5support0:amd64 (1.21.3-5) ... Selecting previously unselected package libcom-err2:amd64. Preparing to unpack .../026-libcom-err2_1.47.2-1_amd64.deb ... Unpacking libcom-err2:amd64 (1.47.2-1) ... Selecting previously unselected package libk5crypto3:amd64. Preparing to unpack .../027-libk5crypto3_1.21.3-5_amd64.deb ... Unpacking libk5crypto3:amd64 (1.21.3-5) ... Selecting previously unselected package libkeyutils1:amd64. Preparing to unpack .../028-libkeyutils1_1.6.3-4_amd64.deb ... Unpacking libkeyutils1:amd64 (1.6.3-4) ... Selecting previously unselected package libkrb5-3:amd64. Preparing to unpack .../029-libkrb5-3_1.21.3-5_amd64.deb ... Unpacking libkrb5-3:amd64 (1.21.3-5) ... Selecting previously unselected package libgssapi-krb5-2:amd64. Preparing to unpack .../030-libgssapi-krb5-2_1.21.3-5_amd64.deb ... Unpacking libgssapi-krb5-2:amd64 (1.21.3-5) ... Selecting previously unselected package openssh-client. Preparing to unpack .../031-openssh-client_1%3a9.9p2-1_amd64.deb ... Unpacking openssh-client (1:9.9p2-1) ... Selecting previously unselected package libtext-charwidth-perl:amd64. Preparing to unpack .../032-libtext-charwidth-perl_0.04-11+b4_amd64.deb ... Unpacking libtext-charwidth-perl:amd64 (0.04-11+b4) ... Selecting previously unselected package libtext-wrapi18n-perl. Preparing to unpack .../033-libtext-wrapi18n-perl_0.06-10_all.deb ... Unpacking libtext-wrapi18n-perl (0.06-10) ... Selecting previously unselected package ucf. Preparing to unpack .../034-ucf_3.0050_all.deb ... Moving old data out of the way Unpacking ucf (3.0050) ... Selecting previously unselected package architecture-properties:amd64. Preparing to unpack .../035-architecture-properties_0.2.6_amd64.deb ... Unpacking architecture-properties:amd64 (0.2.6) ... Selecting previously unselected package m4. Preparing to unpack .../036-m4_1.4.19-7_amd64.deb ... Unpacking m4 (1.4.19-7) ... Selecting previously unselected package autoconf. Preparing to unpack .../037-autoconf_2.72-3_all.deb ... Unpacking autoconf (2.72-3) ... Selecting previously unselected package autotools-dev. Preparing to unpack .../038-autotools-dev_20220109.1_all.deb ... Unpacking autotools-dev (20220109.1) ... Selecting previously unselected package automake. Preparing to unpack .../039-automake_1%3a1.17-3_all.deb ... Unpacking automake (1:1.17-3) ... Selecting previously unselected package autopoint. Preparing to unpack .../040-autopoint_0.23.1-1_all.deb ... Unpacking autopoint (0.23.1-1) ... Selecting previously unselected package chrpath. Preparing to unpack .../041-chrpath_0.18-1_amd64.deb ... Unpacking chrpath (0.18-1) ... Selecting previously unselected package cmake-data. Preparing to unpack .../042-cmake-data_3.31.6-1_all.deb ... Unpacking cmake-data (3.31.6-1) ... Selecting previously unselected package libicu72:amd64. Preparing to unpack .../043-libicu72_72.1-6_amd64.deb ... Unpacking libicu72:amd64 (72.1-6) ... Selecting previously unselected package libxml2:amd64. Preparing to unpack .../044-libxml2_2.12.7+dfsg+really2.9.14-0.2+b2_amd64.deb ... Unpacking libxml2:amd64 (2.12.7+dfsg+really2.9.14-0.2+b2) ... Selecting previously unselected package libarchive13t64:amd64. Preparing to unpack .../045-libarchive13t64_3.7.4-1.1_amd64.deb ... Unpacking libarchive13t64:amd64 (3.7.4-1.1) ... Selecting previously unselected package libbrotli1:amd64. Preparing to unpack .../046-libbrotli1_1.1.0-2+b7_amd64.deb ... Unpacking libbrotli1:amd64 (1.1.0-2+b7) ... Selecting previously unselected package libunistring5:amd64. Preparing to unpack .../047-libunistring5_1.3-1_amd64.deb ... Unpacking libunistring5:amd64 (1.3-1) ... Selecting previously unselected package libidn2-0:amd64. Preparing to unpack .../048-libidn2-0_2.3.8-1_amd64.deb ... Unpacking libidn2-0:amd64 (2.3.8-1) ... Selecting previously unselected package libsasl2-modules-db:amd64. Preparing to unpack .../049-libsasl2-modules-db_2.1.28+dfsg1-9_amd64.deb ... Unpacking libsasl2-modules-db:amd64 (2.1.28+dfsg1-9) ... Selecting previously unselected package libsasl2-2:amd64. Preparing to unpack .../050-libsasl2-2_2.1.28+dfsg1-9_amd64.deb ... Unpacking libsasl2-2:amd64 (2.1.28+dfsg1-9) ... Selecting previously unselected package libldap2:amd64. Preparing to unpack .../051-libldap2_2.6.9+dfsg-2_amd64.deb ... Unpacking libldap2:amd64 (2.6.9+dfsg-2) ... Selecting previously unselected package libnghttp2-14:amd64. Preparing to unpack .../052-libnghttp2-14_1.64.0-1_amd64.deb ... Unpacking libnghttp2-14:amd64 (1.64.0-1) ... Selecting previously unselected package libnghttp3-9:amd64. Preparing to unpack .../053-libnghttp3-9_1.8.0-1_amd64.deb ... Unpacking libnghttp3-9:amd64 (1.8.0-1) ... Selecting previously unselected package libpsl5t64:amd64. Preparing to unpack .../054-libpsl5t64_0.21.2-1.1+b1_amd64.deb ... Unpacking libpsl5t64:amd64 (0.21.2-1.1+b1) ... Selecting previously unselected package libp11-kit0:amd64. Preparing to unpack .../055-libp11-kit0_0.25.5-3_amd64.deb ... Unpacking libp11-kit0:amd64 (0.25.5-3) ... Selecting previously unselected package libtasn1-6:amd64. Preparing to unpack .../056-libtasn1-6_4.20.0-2_amd64.deb ... Unpacking libtasn1-6:amd64 (4.20.0-2) ... Selecting previously unselected package libgnutls30t64:amd64. Preparing to unpack .../057-libgnutls30t64_3.8.9-2_amd64.deb ... Unpacking libgnutls30t64:amd64 (3.8.9-2) ... Selecting previously unselected package librtmp1:amd64. Preparing to unpack .../058-librtmp1_2.4+20151223.gitfa8646d.1-2+b5_amd64.deb ... Unpacking librtmp1:amd64 (2.4+20151223.gitfa8646d.1-2+b5) ... Selecting previously unselected package libssh2-1t64:amd64. Preparing to unpack .../059-libssh2-1t64_1.11.1-1_amd64.deb ... Unpacking libssh2-1t64:amd64 (1.11.1-1) ... Selecting previously unselected package libcurl4t64:amd64. Preparing to unpack .../060-libcurl4t64_8.12.1-3_amd64.deb ... Unpacking libcurl4t64:amd64 (8.12.1-3) ... Selecting previously unselected package libjsoncpp26:amd64. Preparing to unpack .../061-libjsoncpp26_1.9.6-3_amd64.deb ... Unpacking libjsoncpp26:amd64 (1.9.6-3) ... Selecting previously unselected package librhash1:amd64. Preparing to unpack .../062-librhash1_1.4.5-1_amd64.deb ... Unpacking librhash1:amd64 (1.4.5-1) ... Selecting previously unselected package libuv1t64:amd64. Preparing to unpack .../063-libuv1t64_1.50.0-2_amd64.deb ... Unpacking libuv1t64:amd64 (1.50.0-2) ... Selecting previously unselected package cmake. Preparing to unpack .../064-cmake_3.31.6-1_amd64.deb ... Unpacking cmake (3.31.6-1) ... Selecting previously unselected package libdebhelper-perl. Preparing to unpack .../065-libdebhelper-perl_13.24.1_all.deb ... Unpacking libdebhelper-perl (13.24.1) ... Selecting previously unselected package libtool. Preparing to unpack .../066-libtool_2.5.4-4_all.deb ... Unpacking libtool (2.5.4-4) ... Selecting previously unselected package dh-autoreconf. Preparing to unpack .../067-dh-autoreconf_20_all.deb ... Unpacking dh-autoreconf (20) ... Selecting previously unselected package libarchive-zip-perl. Preparing to unpack .../068-libarchive-zip-perl_1.68-1_all.deb ... Unpacking libarchive-zip-perl (1.68-1) ... Selecting previously unselected package libfile-stripnondeterminism-perl. Preparing to unpack .../069-libfile-stripnondeterminism-perl_1.14.1-2_all.deb ... Unpacking libfile-stripnondeterminism-perl (1.14.1-2) ... Selecting previously unselected package dh-strip-nondeterminism. Preparing to unpack .../070-dh-strip-nondeterminism_1.14.1-2_all.deb ... Unpacking dh-strip-nondeterminism (1.14.1-2) ... Selecting previously unselected package libelf1t64:amd64. Preparing to unpack .../071-libelf1t64_0.192-4_amd64.deb ... Unpacking libelf1t64:amd64 (0.192-4) ... Selecting previously unselected package dwz. Preparing to unpack .../072-dwz_0.15-1+b1_amd64.deb ... Unpacking dwz (0.15-1+b1) ... Selecting previously unselected package gettext. Preparing to unpack .../073-gettext_0.23.1-1_amd64.deb ... Unpacking gettext (0.23.1-1) ... Selecting previously unselected package intltool-debian. Preparing to unpack .../074-intltool-debian_0.35.0+20060710.6_all.deb ... Unpacking intltool-debian (0.35.0+20060710.6) ... Selecting previously unselected package po-debconf. Preparing to unpack .../075-po-debconf_1.0.21+nmu1_all.deb ... Unpacking po-debconf (1.0.21+nmu1) ... Selecting previously unselected package debhelper. Preparing to unpack .../076-debhelper_13.24.1_all.deb ... Unpacking debhelper (13.24.1) ... Selecting previously unselected package dh-python. Preparing to unpack .../077-dh-python_6.20250308_all.deb ... Unpacking dh-python (6.20250308) ... Selecting previously unselected package xml-core. Preparing to unpack .../078-xml-core_0.19_all.deb ... Unpacking xml-core (0.19) ... Selecting previously unselected package docutils-common. Preparing to unpack .../079-docutils-common_0.21.2+dfsg-2_all.deb ... Unpacking docutils-common (0.21.2+dfsg-2) ... Selecting previously unselected package libz3-4:amd64. Preparing to unpack .../080-libz3-4_4.13.3-1_amd64.deb ... Unpacking libz3-4:amd64 (4.13.3-1) ... Selecting previously unselected package libllvm19:amd64. Preparing to unpack .../081-libllvm19_1%3a19.1.7-1+b1_amd64.deb ... Unpacking libllvm19:amd64 (1:19.1.7-1+b1) ... Selecting previously unselected package libclang-cpp19. Preparing to unpack .../082-libclang-cpp19_1%3a19.1.7-1+b1_amd64.deb ... Unpacking libclang-cpp19 (1:19.1.7-1+b1) ... Selecting previously unselected package libclang1-19. Preparing to unpack .../083-libclang1-19_1%3a19.1.7-1+b1_amd64.deb ... Unpacking libclang1-19 (1:19.1.7-1+b1) ... Selecting previously unselected package libfmt10:amd64. Preparing to unpack .../084-libfmt10_10.1.1+ds1-4_amd64.deb ... Unpacking libfmt10:amd64 (10.1.1+ds1-4) ... Selecting previously unselected package doxygen. Preparing to unpack .../085-doxygen_1.9.8+ds-2.1_amd64.deb ... Unpacking doxygen (1.9.8+ds-2.1) ... Selecting previously unselected package libpng16-16t64:amd64. Preparing to unpack .../086-libpng16-16t64_1.6.47-1_amd64.deb ... Unpacking libpng16-16t64:amd64 (1.6.47-1) ... Selecting previously unselected package libfreetype6:amd64. Preparing to unpack .../087-libfreetype6_2.13.3+dfsg-1_amd64.deb ... Unpacking libfreetype6:amd64 (2.13.3+dfsg-1) ... Selecting previously unselected package libfontenc1:amd64. Preparing to unpack .../088-libfontenc1_1%3a1.1.8-1+b2_amd64.deb ... Unpacking libfontenc1:amd64 (1:1.1.8-1+b2) ... Selecting previously unselected package x11-common. Preparing to unpack .../089-x11-common_1%3a7.7+24_all.deb ... Unpacking x11-common (1:7.7+24) ... Selecting previously unselected package xfonts-encodings. Preparing to unpack .../090-xfonts-encodings_1%3a1.0.4-2.2_all.deb ... Unpacking xfonts-encodings (1:1.0.4-2.2) ... Selecting previously unselected package xfonts-utils. Preparing to unpack .../091-xfonts-utils_1%3a7.7+7_amd64.deb ... Unpacking xfonts-utils (1:7.7+7) ... Selecting previously unselected package fonts-urw-base35. Preparing to unpack .../092-fonts-urw-base35_20200910-8_all.deb ... Unpacking fonts-urw-base35 (20200910-8) ... Selecting previously unselected package fontconfig-config. Preparing to unpack .../093-fontconfig-config_2.15.0-2.1_amd64.deb ... Unpacking fontconfig-config (2.15.0-2.1) ... Selecting previously unselected package libfontconfig1:amd64. Preparing to unpack .../094-libfontconfig1_2.15.0-2.1_amd64.deb ... Unpacking libfontconfig1:amd64 (2.15.0-2.1) ... Selecting previously unselected package fontconfig. Preparing to unpack .../095-fontconfig_2.15.0-2.1_amd64.deb ... Unpacking fontconfig (2.15.0-2.1) ... Selecting previously unselected package fonts-lmodern. Preparing to unpack .../096-fonts-lmodern_2.005-1_all.deb ... Unpacking fonts-lmodern (2.005-1) ... Selecting previously unselected package python3-soupsieve. Preparing to unpack .../097-python3-soupsieve_2.6-1_all.deb ... Unpacking python3-soupsieve (2.6-1) ... Selecting previously unselected package python3-typing-extensions. Preparing to unpack .../098-python3-typing-extensions_4.12.2-2_all.deb ... Unpacking python3-typing-extensions (4.12.2-2) ... Selecting previously unselected package python3-bs4. Preparing to unpack .../099-python3-bs4_4.13.3-2_all.deb ... Unpacking python3-bs4 (4.13.3-2) ... Selecting previously unselected package python3-pygments. Preparing to unpack .../100-python3-pygments_2.18.0+dfsg-2_all.deb ... Unpacking python3-pygments (2.18.0+dfsg-2) ... Selecting previously unselected package python3-defusedxml. Preparing to unpack .../101-python3-defusedxml_0.7.1-3_all.deb ... Unpacking python3-defusedxml (0.7.1-3) ... Selecting previously unselected package libjs-jquery. Preparing to unpack .../102-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... Selecting previously unselected package libjs-underscore. Preparing to unpack .../103-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... Selecting previously unselected package libjs-sphinxdoc. Preparing to unpack .../104-libjs-sphinxdoc_8.1.3-5_all.deb ... Unpacking libjs-sphinxdoc (8.1.3-5) ... Selecting previously unselected package libjson-perl. Preparing to unpack .../105-libjson-perl_4.10000-1_all.deb ... Unpacking libjson-perl (4.10000-1) ... Selecting previously unselected package sphinx-common. Preparing to unpack .../106-sphinx-common_8.1.3-5_all.deb ... Unpacking sphinx-common (8.1.3-5) ... Selecting previously unselected package python3-alabaster. Preparing to unpack .../107-python3-alabaster_0.7.16-0.1_all.deb ... Unpacking python3-alabaster (0.7.16-0.1) ... Selecting previously unselected package python-babel-localedata. Preparing to unpack .../108-python-babel-localedata_2.17.0-1_all.deb ... Unpacking python-babel-localedata (2.17.0-1) ... Selecting previously unselected package python3-babel. Preparing to unpack .../109-python3-babel_2.17.0-1_all.deb ... Unpacking python3-babel (2.17.0-1) ... Selecting previously unselected package python3-roman. Preparing to unpack .../110-python3-roman_5.0-1_all.deb ... Unpacking python3-roman (5.0-1) ... Selecting previously unselected package python3-docutils. Preparing to unpack .../111-python3-docutils_0.21.2+dfsg-2_all.deb ... Unpacking python3-docutils (0.21.2+dfsg-2) ... Selecting previously unselected package python3-imagesize. Preparing to unpack .../112-python3-imagesize_1.4.1-1_all.deb ... Unpacking python3-imagesize (1.4.1-1) ... Selecting previously unselected package python3-markupsafe. Preparing to unpack .../113-python3-markupsafe_2.1.5-1+b3_amd64.deb ... Unpacking python3-markupsafe (2.1.5-1+b3) ... Selecting previously unselected package python3-jinja2. Preparing to unpack .../114-python3-jinja2_3.1.5-2_all.deb ... Unpacking python3-jinja2 (3.1.5-2) ... Selecting previously unselected package python3-packaging. Preparing to unpack .../115-python3-packaging_24.2-1_all.deb ... Unpacking python3-packaging (24.2-1) ... Selecting previously unselected package python3-certifi. Preparing to unpack .../116-python3-certifi_2025.1.31+ds-1_all.deb ... Unpacking python3-certifi (2025.1.31+ds-1) ... Selecting previously unselected package python3-charset-normalizer. Preparing to unpack .../117-python3-charset-normalizer_3.4.1-1+b1_amd64.deb ... Unpacking python3-charset-normalizer (3.4.1-1+b1) ... Selecting previously unselected package python3-idna. Preparing to unpack .../118-python3-idna_3.10-1_all.deb ... Unpacking python3-idna (3.10-1) ... Selecting previously unselected package python3-urllib3. Preparing to unpack .../119-python3-urllib3_2.3.0-2_all.deb ... Unpacking python3-urllib3 (2.3.0-2) ... Selecting previously unselected package python3-chardet. Preparing to unpack .../120-python3-chardet_5.2.0+dfsg-2_all.deb ... Unpacking python3-chardet (5.2.0+dfsg-2) ... Selecting previously unselected package python3-requests. Preparing to unpack .../121-python3-requests_2.32.3+dfsg-4_all.deb ... Unpacking python3-requests (2.32.3+dfsg-4) ... Selecting previously unselected package python3-snowballstemmer. Preparing to unpack .../122-python3-snowballstemmer_2.2.0-4_all.deb ... Unpacking python3-snowballstemmer (2.2.0-4) ... Selecting previously unselected package python3-sphinx. Preparing to unpack .../123-python3-sphinx_8.1.3-5_all.deb ... Unpacking python3-sphinx (8.1.3-5) ... Selecting previously unselected package sphinx-basic-ng. Preparing to unpack .../124-sphinx-basic-ng_1.0.0~beta2-1_all.deb ... Unpacking sphinx-basic-ng (1.0.0~beta2-1) ... Selecting previously unselected package furo. Preparing to unpack .../125-furo_2024.08.06+dfsg-1_all.deb ... Unpacking furo (2024.08.06+dfsg-1) ... Selecting previously unselected package libgfortran-14-dev:amd64. Preparing to unpack .../126-libgfortran-14-dev_14.2.0-18_amd64.deb ... Unpacking libgfortran-14-dev:amd64 (14.2.0-18) ... Selecting previously unselected package gfortran-14-x86-64-linux-gnu. Preparing to unpack .../127-gfortran-14-x86-64-linux-gnu_14.2.0-18_amd64.deb ... Unpacking gfortran-14-x86-64-linux-gnu (14.2.0-18) ... Selecting previously unselected package gfortran-14. Preparing to unpack .../128-gfortran-14_14.2.0-18_amd64.deb ... Unpacking gfortran-14 (14.2.0-18) ... Selecting previously unselected package libgs-common. Preparing to unpack .../129-libgs-common_10.04.0~dfsg-2_all.deb ... Unpacking libgs-common (10.04.0~dfsg-2) ... Selecting previously unselected package libgs10-common. Preparing to unpack .../130-libgs10-common_10.04.0~dfsg-2_all.deb ... Unpacking libgs10-common (10.04.0~dfsg-2) ... Selecting previously unselected package libavahi-common-data:amd64. Preparing to unpack .../131-libavahi-common-data_0.8-16_amd64.deb ... Unpacking libavahi-common-data:amd64 (0.8-16) ... Selecting previously unselected package libavahi-common3:amd64. Preparing to unpack .../132-libavahi-common3_0.8-16_amd64.deb ... Unpacking libavahi-common3:amd64 (0.8-16) ... Selecting previously unselected package libdbus-1-3:amd64. Preparing to unpack .../133-libdbus-1-3_1.16.2-2_amd64.deb ... Unpacking libdbus-1-3:amd64 (1.16.2-2) ... Selecting previously unselected package libavahi-client3:amd64. Preparing to unpack .../134-libavahi-client3_0.8-16_amd64.deb ... Unpacking libavahi-client3:amd64 (0.8-16) ... Selecting previously unselected package libcups2t64:amd64. Preparing to unpack .../135-libcups2t64_2.4.10-2+b1_amd64.deb ... Unpacking libcups2t64:amd64 (2.4.10-2+b1) ... Selecting previously unselected package libidn12:amd64. Preparing to unpack .../136-libidn12_1.42-3_amd64.deb ... Unpacking libidn12:amd64 (1.42-3) ... Selecting previously unselected package libijs-0.35:amd64. Preparing to unpack .../137-libijs-0.35_0.35-15.2_amd64.deb ... Unpacking libijs-0.35:amd64 (0.35-15.2) ... Selecting previously unselected package libjbig2dec0:amd64. Preparing to unpack .../138-libjbig2dec0_0.20-1+b3_amd64.deb ... Unpacking libjbig2dec0:amd64 (0.20-1+b3) ... Selecting previously unselected package libjpeg62-turbo:amd64. Preparing to unpack .../139-libjpeg62-turbo_1%3a2.1.5-3.1_amd64.deb ... Unpacking libjpeg62-turbo:amd64 (1:2.1.5-3.1) ... Selecting previously unselected package liblcms2-2:amd64. Preparing to unpack .../140-liblcms2-2_2.16-2_amd64.deb ... Unpacking liblcms2-2:amd64 (2.16-2) ... Selecting previously unselected package libopenjp2-7:amd64. Preparing to unpack .../141-libopenjp2-7_2.5.3-2_amd64.deb ... Unpacking libopenjp2-7:amd64 (2.5.3-2) ... Selecting previously unselected package libpaper2:amd64. Preparing to unpack .../142-libpaper2_2.2.5-0.3+b1_amd64.deb ... Unpacking libpaper2:amd64 (2.2.5-0.3+b1) ... Selecting previously unselected package libdeflate0:amd64. Preparing to unpack .../143-libdeflate0_1.23-1+b1_amd64.deb ... Unpacking libdeflate0:amd64 (1.23-1+b1) ... Selecting previously unselected package libjbig0:amd64. Preparing to unpack .../144-libjbig0_2.1-6.1+b2_amd64.deb ... Unpacking libjbig0:amd64 (2.1-6.1+b2) ... Selecting previously unselected package liblerc4:amd64. Preparing to unpack .../145-liblerc4_4.0.0+ds-5_amd64.deb ... Unpacking liblerc4:amd64 (4.0.0+ds-5) ... Selecting previously unselected package libsharpyuv0:amd64. Preparing to unpack .../146-libsharpyuv0_1.5.0-0.1_amd64.deb ... Unpacking libsharpyuv0:amd64 (1.5.0-0.1) ... Selecting previously unselected package libwebp7:amd64. Preparing to unpack .../147-libwebp7_1.5.0-0.1_amd64.deb ... Unpacking libwebp7:amd64 (1.5.0-0.1) ... Selecting previously unselected package libtiff6:amd64. Preparing to unpack .../148-libtiff6_4.5.1+git230720-5_amd64.deb ... Unpacking libtiff6:amd64 (4.5.1+git230720-5) ... Selecting previously unselected package libxau6:amd64. Preparing to unpack .../149-libxau6_1%3a1.0.11-1_amd64.deb ... Unpacking libxau6:amd64 (1:1.0.11-1) ... Selecting previously unselected package libxdmcp6:amd64. Preparing to unpack .../150-libxdmcp6_1%3a1.1.5-1_amd64.deb ... Unpacking libxdmcp6:amd64 (1:1.1.5-1) ... Selecting previously unselected package libxcb1:amd64. Preparing to unpack .../151-libxcb1_1.17.0-2+b1_amd64.deb ... Unpacking libxcb1:amd64 (1.17.0-2+b1) ... Selecting previously unselected package libx11-data. Preparing to unpack .../152-libx11-data_2%3a1.8.10-2_all.deb ... Unpacking libx11-data (2:1.8.10-2) ... Selecting previously unselected package libx11-6:amd64. Preparing to unpack .../153-libx11-6_2%3a1.8.10-2_amd64.deb ... Unpacking libx11-6:amd64 (2:1.8.10-2) ... Selecting previously unselected package libice6:amd64. Preparing to unpack .../154-libice6_2%3a1.1.1-1_amd64.deb ... Unpacking libice6:amd64 (2:1.1.1-1) ... Selecting previously unselected package libsm6:amd64. Preparing to unpack .../155-libsm6_2%3a1.2.4-1_amd64.deb ... Unpacking libsm6:amd64 (2:1.2.4-1) ... Selecting previously unselected package libxt6t64:amd64. Preparing to unpack .../156-libxt6t64_1%3a1.2.1-1.2+b2_amd64.deb ... Unpacking libxt6t64:amd64 (1:1.2.1-1.2+b2) ... Selecting previously unselected package libgs10:amd64. Preparing to unpack .../157-libgs10_10.04.0~dfsg-2+b1_amd64.deb ... Unpacking libgs10:amd64 (10.04.0~dfsg-2+b1) ... Selecting previously unselected package ghostscript. Preparing to unpack .../158-ghostscript_10.04.0~dfsg-2+b1_amd64.deb ... Unpacking ghostscript (10.04.0~dfsg-2+b1) ... Selecting previously unselected package libdav1d7:amd64. Preparing to unpack .../159-libdav1d7_1.5.1-1_amd64.deb ... Unpacking libdav1d7:amd64 (1.5.1-1) ... Selecting previously unselected package libheif-plugin-dav1d:amd64. Preparing to unpack .../160-libheif-plugin-dav1d_1.19.7-1_amd64.deb ... Unpacking libheif-plugin-dav1d:amd64 (1.19.7-1) ... Selecting previously unselected package libde265-0:amd64. Preparing to unpack .../161-libde265-0_1.0.15-1+b3_amd64.deb ... Unpacking libde265-0:amd64 (1.0.15-1+b3) ... Selecting previously unselected package libheif-plugin-libde265:amd64. Preparing to unpack .../162-libheif-plugin-libde265_1.19.7-1_amd64.deb ... Unpacking libheif-plugin-libde265:amd64 (1.19.7-1) ... Selecting previously unselected package libheif1:amd64. Preparing to unpack .../163-libheif1_1.19.7-1_amd64.deb ... Unpacking libheif1:amd64 (1.19.7-1) ... Selecting previously unselected package libgif7:amd64. Preparing to unpack .../164-libgif7_5.2.2-1+b1_amd64.deb ... Unpacking libgif7:amd64 (5.2.2-1+b1) ... Selecting previously unselected package libhwy1t64:amd64. Preparing to unpack .../165-libhwy1t64_1.2.0-2+b2_amd64.deb ... Unpacking libhwy1t64:amd64 (1.2.0-2+b2) ... Selecting previously unselected package libimath-3-1-29t64:amd64. Preparing to unpack .../166-libimath-3-1-29t64_3.1.12-1+b3_amd64.deb ... Unpacking libimath-3-1-29t64:amd64 (3.1.12-1+b3) ... Selecting previously unselected package libopenexr-3-1-30:amd64. Preparing to unpack .../167-libopenexr-3-1-30_3.1.13-1_amd64.deb ... Unpacking libopenexr-3-1-30:amd64 (3.1.13-1) ... Selecting previously unselected package libjxl0.10:amd64. Preparing to unpack .../168-libjxl0.10_0.10.4-2_amd64.deb ... Unpacking libjxl0.10:amd64 (0.10.4-2) ... Selecting previously unselected package libwebpmux3:amd64. Preparing to unpack .../169-libwebpmux3_1.5.0-0.1_amd64.deb ... Unpacking libwebpmux3:amd64 (1.5.0-0.1) ... Selecting previously unselected package libwmflite-0.2-7:amd64. Preparing to unpack .../170-libwmflite-0.2-7_0.2.13-1.1+b3_amd64.deb ... Unpacking libwmflite-0.2-7:amd64 (0.2.13-1.1+b3) ... Selecting previously unselected package libxext6:amd64. Preparing to unpack .../171-libxext6_2%3a1.3.4-1+b3_amd64.deb ... Unpacking libxext6:amd64 (2:1.3.4-1+b3) ... Selecting previously unselected package libgraphicsmagick-q16-3t64. Preparing to unpack .../172-libgraphicsmagick-q16-3t64_1.4+really1.3.45+hg17689-1_amd64.deb ... Unpacking libgraphicsmagick-q16-3t64 (1.4+really1.3.45+hg17689-1) ... Selecting previously unselected package graphicsmagick. Preparing to unpack .../173-graphicsmagick_1.4+really1.3.45+hg17689-1_amd64.deb ... Unpacking graphicsmagick (1.4+really1.3.45+hg17689-1) ... Selecting previously unselected package libann0. Preparing to unpack .../174-libann0_1.1.2+doc-9+b1_amd64.deb ... Unpacking libann0 (1.1.2+doc-9+b1) ... Selecting previously unselected package libcdt5:amd64. Preparing to unpack .../175-libcdt5_2.42.4-3_amd64.deb ... Unpacking libcdt5:amd64 (2.42.4-3) ... Selecting previously unselected package libcgraph6:amd64. Preparing to unpack .../176-libcgraph6_2.42.4-3_amd64.deb ... Unpacking libcgraph6:amd64 (2.42.4-3) ... Selecting previously unselected package libaom3:amd64. Preparing to unpack .../177-libaom3_3.12.0-1_amd64.deb ... Unpacking libaom3:amd64 (3.12.0-1) ... Selecting previously unselected package libabsl20240722:amd64. Preparing to unpack .../178-libabsl20240722_20240722.0-1.5_amd64.deb ... Unpacking libabsl20240722:amd64 (20240722.0-1.5) ... Selecting previously unselected package libgav1-1:amd64. Preparing to unpack .../179-libgav1-1_0.19.0-3+b1_amd64.deb ... Unpacking libgav1-1:amd64 (0.19.0-3+b1) ... Selecting previously unselected package librav1e0.7:amd64. Preparing to unpack .../180-librav1e0.7_0.7.1-9+b1_amd64.deb ... Unpacking librav1e0.7:amd64 (0.7.1-9+b1) ... Selecting previously unselected package libsvtav1enc2:amd64. Preparing to unpack .../181-libsvtav1enc2_2.3.0+dfsg-1_amd64.deb ... Unpacking libsvtav1enc2:amd64 (2.3.0+dfsg-1) ... Selecting previously unselected package libyuv0:amd64. Preparing to unpack .../182-libyuv0_0.0.1904.20250204-1_amd64.deb ... Unpacking libyuv0:amd64 (0.0.1904.20250204-1) ... Selecting previously unselected package libavif16:amd64. Preparing to unpack .../183-libavif16_1.2.0-1_amd64.deb ... Unpacking libavif16:amd64 (1.2.0-1) ... Selecting previously unselected package libimagequant0:amd64. Preparing to unpack .../184-libimagequant0_2.18.0-1+b2_amd64.deb ... Unpacking libimagequant0:amd64 (2.18.0-1+b2) ... Selecting previously unselected package libfribidi0:amd64. Preparing to unpack .../185-libfribidi0_1.0.16-1_amd64.deb ... Unpacking libfribidi0:amd64 (1.0.16-1) ... Selecting previously unselected package libglib2.0-0t64:amd64. Preparing to unpack .../186-libglib2.0-0t64_2.84.0-1_amd64.deb ... Unpacking libglib2.0-0t64:amd64 (2.84.0-1) ... Selecting previously unselected package libgraphite2-3:amd64. Preparing to unpack .../187-libgraphite2-3_1.3.14-2+b1_amd64.deb ... Unpacking libgraphite2-3:amd64 (1.3.14-2+b1) ... Selecting previously unselected package libharfbuzz0b:amd64. Preparing to unpack .../188-libharfbuzz0b_10.2.0-1_amd64.deb ... Unpacking libharfbuzz0b:amd64 (10.2.0-1) ... Selecting previously unselected package libraqm0:amd64. Preparing to unpack .../189-libraqm0_0.10.2-1_amd64.deb ... Unpacking libraqm0:amd64 (0.10.2-1) ... Selecting previously unselected package libxpm4:amd64. Preparing to unpack .../190-libxpm4_1%3a3.5.17-1+b3_amd64.deb ... Unpacking libxpm4:amd64 (1:3.5.17-1+b3) ... Selecting previously unselected package libgd3:amd64. Preparing to unpack .../191-libgd3_2.3.3-12+b1_amd64.deb ... Unpacking libgd3:amd64 (2.3.3-12+b1) ... Selecting previously unselected package libgts-0.7-5t64:amd64. Preparing to unpack .../192-libgts-0.7-5t64_0.7.6+darcs121130-5.2+b1_amd64.deb ... Unpacking libgts-0.7-5t64:amd64 (0.7.6+darcs121130-5.2+b1) ... Selecting previously unselected package libpixman-1-0:amd64. Preparing to unpack .../193-libpixman-1-0_0.44.0-3_amd64.deb ... Unpacking libpixman-1-0:amd64 (0.44.0-3) ... Selecting previously unselected package libxcb-render0:amd64. Preparing to unpack .../194-libxcb-render0_1.17.0-2+b1_amd64.deb ... Unpacking libxcb-render0:amd64 (1.17.0-2+b1) ... Selecting previously unselected package libxcb-shm0:amd64. Preparing to unpack .../195-libxcb-shm0_1.17.0-2+b1_amd64.deb ... Unpacking libxcb-shm0:amd64 (1.17.0-2+b1) ... Selecting previously unselected package libxrender1:amd64. Preparing to unpack .../196-libxrender1_1%3a0.9.10-1.1+b4_amd64.deb ... Unpacking libxrender1:amd64 (1:0.9.10-1.1+b4) ... Selecting previously unselected package libcairo2:amd64. Preparing to unpack .../197-libcairo2_1.18.2-2_amd64.deb ... Unpacking libcairo2:amd64 (1.18.2-2) ... Selecting previously unselected package libltdl7:amd64. Preparing to unpack .../198-libltdl7_2.5.4-4_amd64.deb ... Unpacking libltdl7:amd64 (2.5.4-4) ... Selecting previously unselected package libthai-data. Preparing to unpack .../199-libthai-data_0.1.29-2_all.deb ... Unpacking libthai-data (0.1.29-2) ... Selecting previously unselected package libdatrie1:amd64. Preparing to unpack .../200-libdatrie1_0.2.13-3+b1_amd64.deb ... Unpacking libdatrie1:amd64 (0.2.13-3+b1) ... Selecting previously unselected package libthai0:amd64. Preparing to unpack .../201-libthai0_0.1.29-2+b1_amd64.deb ... Unpacking libthai0:amd64 (0.1.29-2+b1) ... Selecting previously unselected package libpango-1.0-0:amd64. Preparing to unpack .../202-libpango-1.0-0_1.56.1-1_amd64.deb ... Unpacking libpango-1.0-0:amd64 (1.56.1-1) ... Selecting previously unselected package libpangoft2-1.0-0:amd64. Preparing to unpack .../203-libpangoft2-1.0-0_1.56.1-1_amd64.deb ... Unpacking libpangoft2-1.0-0:amd64 (1.56.1-1) ... Selecting previously unselected package libpangocairo-1.0-0:amd64. Preparing to unpack .../204-libpangocairo-1.0-0_1.56.1-1_amd64.deb ... Unpacking libpangocairo-1.0-0:amd64 (1.56.1-1) ... Selecting previously unselected package libpathplan4:amd64. Preparing to unpack .../205-libpathplan4_2.42.4-3_amd64.deb ... Unpacking libpathplan4:amd64 (2.42.4-3) ... Selecting previously unselected package libgvc6. Preparing to unpack .../206-libgvc6_2.42.4-3_amd64.deb ... Unpacking libgvc6 (2.42.4-3) ... Selecting previously unselected package libgvpr2:amd64. Preparing to unpack .../207-libgvpr2_2.42.4-3_amd64.deb ... Unpacking libgvpr2:amd64 (2.42.4-3) ... Selecting previously unselected package liblab-gamut1:amd64. Preparing to unpack .../208-liblab-gamut1_2.42.4-3_amd64.deb ... Unpacking liblab-gamut1:amd64 (2.42.4-3) ... Selecting previously unselected package libxmu6:amd64. Preparing to unpack .../209-libxmu6_2%3a1.1.3-3+b4_amd64.deb ... Unpacking libxmu6:amd64 (2:1.1.3-3+b4) ... Selecting previously unselected package libxaw7:amd64. Preparing to unpack .../210-libxaw7_2%3a1.0.16-1_amd64.deb ... Unpacking libxaw7:amd64 (2:1.0.16-1) ... Selecting previously unselected package graphviz. Preparing to unpack .../211-graphviz_2.42.4-3_amd64.deb ... Unpacking graphviz (2.42.4-3) ... Selecting previously unselected package libnl-3-200:amd64. Preparing to unpack .../212-libnl-3-200_3.7.0-1_amd64.deb ... Unpacking libnl-3-200:amd64 (3.7.0-1) ... Selecting previously unselected package libnl-route-3-200:amd64. Preparing to unpack .../213-libnl-route-3-200_3.7.0-1_amd64.deb ... Unpacking libnl-route-3-200:amd64 (3.7.0-1) ... Selecting previously unselected package libibverbs1:amd64. Preparing to unpack .../214-libibverbs1_56.0-2_amd64.deb ... Unpacking libibverbs1:amd64 (56.0-2) ... Selecting previously unselected package ibverbs-providers:amd64. Preparing to unpack .../215-ibverbs-providers_56.0-2_amd64.deb ... Unpacking ibverbs-providers:amd64 (56.0-2) ... Selecting previously unselected package libllvm17t64:amd64. Preparing to unpack .../216-libllvm17t64_1%3a17.0.6-21+b1_amd64.deb ... Unpacking libllvm17t64:amd64 (1:17.0.6-21+b1) ... Selecting previously unselected package libamd-comgr2:amd64. Preparing to unpack .../217-libamd-comgr2_6.0+git20231212.4510c28+dfsg-3+b2_amd64.deb ... Unpacking libamd-comgr2:amd64 (6.0+git20231212.4510c28+dfsg-3+b2) ... Selecting previously unselected package libdrm-common. Preparing to unpack .../218-libdrm-common_2.4.124-1_all.deb ... Unpacking libdrm-common (2.4.124-1) ... Selecting previously unselected package libdrm2:amd64. Preparing to unpack .../219-libdrm2_2.4.124-1_amd64.deb ... Unpacking libdrm2:amd64 (2.4.124-1) ... Selecting previously unselected package libdrm-amdgpu1:amd64. Preparing to unpack .../220-libdrm-amdgpu1_2.4.124-1_amd64.deb ... Unpacking libdrm-amdgpu1:amd64 (2.4.124-1) ... Selecting previously unselected package libnuma1:amd64. Preparing to unpack .../221-libnuma1_2.0.18-1+b1_amd64.deb ... Unpacking libnuma1:amd64 (2.0.18-1+b1) ... Selecting previously unselected package libhsakmt1:amd64. Preparing to unpack .../222-libhsakmt1_6.2.4+ds-1_amd64.deb ... Unpacking libhsakmt1:amd64 (6.2.4+ds-1) ... Selecting previously unselected package libhsa-runtime64-1:amd64. Preparing to unpack .../223-libhsa-runtime64-1_6.1.2-3_amd64.deb ... Unpacking libhsa-runtime64-1:amd64 (6.1.2-3) ... Selecting previously unselected package libamdhip64-5. Preparing to unpack .../224-libamdhip64-5_5.7.1-5+b1_amd64.deb ... Unpacking libamdhip64-5 (5.7.1-5+b1) ... Selecting previously unselected package libapache-pom-java. Preparing to unpack .../225-libapache-pom-java_33-2_all.deb ... Unpacking libapache-pom-java (33-2) ... Selecting previously unselected package libblas-dev:amd64. Preparing to unpack .../226-libblas-dev_3.12.1-2_amd64.deb ... Unpacking libblas-dev:amd64 (3.12.1-2) ... Selecting previously unselected package libboost1.83-dev:amd64. Preparing to unpack .../227-libboost1.83-dev_1.83.0-4.1+b1_amd64.deb ... Unpacking libboost1.83-dev:amd64 (1.83.0-4.1+b1) ... Selecting previously unselected package libboost-dev:amd64. Preparing to unpack .../228-libboost-dev_1.83.0.2+b2_amd64.deb ... Unpacking libboost-dev:amd64 (1.83.0.2+b2) ... Selecting previously unselected package libcommons-parent-java. Preparing to unpack .../229-libcommons-parent-java_56-1_all.deb ... Unpacking libcommons-parent-java (56-1) ... Selecting previously unselected package libcommons-logging-java. Preparing to unpack .../230-libcommons-logging-java_1.3.0-1_all.deb ... Unpacking libcommons-logging-java (1.3.0-1) ... Selecting previously unselected package libevent-2.1-7t64:amd64. Preparing to unpack .../231-libevent-2.1-7t64_2.1.12-stable-10+b1_amd64.deb ... Unpacking libevent-2.1-7t64:amd64 (2.1.12-stable-10+b1) ... Selecting previously unselected package libevent-core-2.1-7t64:amd64. Preparing to unpack .../232-libevent-core-2.1-7t64_2.1.12-stable-10+b1_amd64.deb ... Unpacking libevent-core-2.1-7t64:amd64 (2.1.12-stable-10+b1) ... Selecting previously unselected package libevent-extra-2.1-7t64:amd64. Preparing to unpack .../233-libevent-extra-2.1-7t64_2.1.12-stable-10+b1_amd64.deb ... Unpacking libevent-extra-2.1-7t64:amd64 (2.1.12-stable-10+b1) ... Selecting previously unselected package libevent-pthreads-2.1-7t64:amd64. Preparing to unpack .../234-libevent-pthreads-2.1-7t64_2.1.12-stable-10+b1_amd64.deb ... Unpacking libevent-pthreads-2.1-7t64:amd64 (2.1.12-stable-10+b1) ... Selecting previously unselected package libevent-openssl-2.1-7t64:amd64. Preparing to unpack .../235-libevent-openssl-2.1-7t64_2.1.12-stable-10+b1_amd64.deb ... Unpacking libevent-openssl-2.1-7t64:amd64 (2.1.12-stable-10+b1) ... Selecting previously unselected package libevent-dev. Preparing to unpack .../236-libevent-dev_2.1.12-stable-10+b1_amd64.deb ... Unpacking libevent-dev (2.1.12-stable-10+b1) ... Selecting previously unselected package libexpat1-dev:amd64. Preparing to unpack .../237-libexpat1-dev_2.6.4-1_amd64.deb ... Unpacking libexpat1-dev:amd64 (2.6.4-1) ... Selecting previously unselected package libpsm-infinipath1. Preparing to unpack .../238-libpsm-infinipath1_3.3+20.604758e7-6.3_amd64.deb ... Unpacking libpsm-infinipath1 (3.3+20.604758e7-6.3) ... Selecting previously unselected package libpsm2-2. Preparing to unpack .../239-libpsm2-2_11.2.185-2.1_amd64.deb ... Unpacking libpsm2-2 (11.2.185-2.1) ... Selecting previously unselected package librdmacm1t64:amd64. Preparing to unpack .../240-librdmacm1t64_56.0-2_amd64.deb ... Unpacking librdmacm1t64:amd64 (56.0-2) ... Selecting previously unselected package libfabric1:amd64. Preparing to unpack .../241-libfabric1_1.17.0-3.1_amd64.deb ... Unpacking libfabric1:amd64 (1.17.0-3.1) ... Selecting previously unselected package libfftw3-double3:amd64. Preparing to unpack .../242-libfftw3-double3_3.3.10-2+b1_amd64.deb ... Unpacking libfftw3-double3:amd64 (3.3.10-2+b1) ... Selecting previously unselected package libfftw3-long3:amd64. Preparing to unpack .../243-libfftw3-long3_3.3.10-2+b1_amd64.deb ... Unpacking libfftw3-long3:amd64 (3.3.10-2+b1) ... Selecting previously unselected package libfftw3-quad3:amd64. Preparing to unpack .../244-libfftw3-quad3_3.3.10-2+b1_amd64.deb ... Unpacking libfftw3-quad3:amd64 (3.3.10-2+b1) ... Selecting previously unselected package libfftw3-single3:amd64. Preparing to unpack .../245-libfftw3-single3_3.3.10-2+b1_amd64.deb ... Unpacking libfftw3-single3:amd64 (3.3.10-2+b1) ... Selecting previously unselected package libfftw3-bin. Preparing to unpack .../246-libfftw3-bin_3.3.10-2+b1_amd64.deb ... Unpacking libfftw3-bin (3.3.10-2+b1) ... Selecting previously unselected package libfftw3-dev:amd64. Preparing to unpack .../247-libfftw3-dev_3.3.10-2+b1_amd64.deb ... Unpacking libfftw3-dev:amd64 (3.3.10-2+b1) ... Selecting previously unselected package libfontbox-java. Preparing to unpack .../248-libfontbox-java_1%3a1.8.16-5_all.deb ... Unpacking libfontbox-java (1:1.8.16-5) ... Selecting previously unselected package libhwloc15:amd64. Preparing to unpack .../249-libhwloc15_2.12.0-1_amd64.deb ... Unpacking libhwloc15:amd64 (2.12.0-1) ... Selecting previously unselected package libnuma-dev:amd64. Preparing to unpack .../250-libnuma-dev_2.0.18-1+b1_amd64.deb ... Unpacking libnuma-dev:amd64 (2.0.18-1+b1) ... Selecting previously unselected package libltdl-dev:amd64. Preparing to unpack .../251-libltdl-dev_2.5.4-4_amd64.deb ... Unpacking libltdl-dev:amd64 (2.5.4-4) ... Selecting previously unselected package libhwloc-dev:amd64. Preparing to unpack .../252-libhwloc-dev_2.12.0-1_amd64.deb ... Unpacking libhwloc-dev:amd64 (2.12.0-1) ... Selecting previously unselected package libpciaccess0:amd64. Preparing to unpack .../253-libpciaccess0_0.17-3+b3_amd64.deb ... Unpacking libpciaccess0:amd64 (0.17-3+b3) ... Selecting previously unselected package libxnvctrl0:amd64. Preparing to unpack .../254-libxnvctrl0_535.171.04-1+b2_amd64.deb ... Unpacking libxnvctrl0:amd64 (535.171.04-1+b2) ... Selecting previously unselected package ocl-icd-libopencl1:amd64. Preparing to unpack .../255-ocl-icd-libopencl1_2.3.2-1+b2_amd64.deb ... Unpacking ocl-icd-libopencl1:amd64 (2.3.2-1+b2) ... Selecting previously unselected package libhwloc-plugins:amd64. Preparing to unpack .../256-libhwloc-plugins_2.12.0-1_amd64.deb ... Unpacking libhwloc-plugins:amd64 (2.12.0-1) ... Selecting previously unselected package libibumad3:amd64. Preparing to unpack .../257-libibumad3_56.0-2_amd64.deb ... Unpacking libibumad3:amd64 (56.0-2) ... Selecting previously unselected package libibmad5:amd64. Preparing to unpack .../258-libibmad5_56.0-2_amd64.deb ... Unpacking libibmad5:amd64 (56.0-2) ... Selecting previously unselected package libnl-3-dev:amd64. Preparing to unpack .../259-libnl-3-dev_3.7.0-1_amd64.deb ... Unpacking libnl-3-dev:amd64 (3.7.0-1) ... Selecting previously unselected package libnl-route-3-dev:amd64. Preparing to unpack .../260-libnl-route-3-dev_3.7.0-1_amd64.deb ... Unpacking libnl-route-3-dev:amd64 (3.7.0-1) ... Selecting previously unselected package libibverbs-dev:amd64. Preparing to unpack .../261-libibverbs-dev_56.0-2_amd64.deb ... Unpacking libibverbs-dev:amd64 (56.0-2) ... Selecting previously unselected package libjs-jquery-ui. Preparing to unpack .../262-libjs-jquery-ui_1.13.2+dfsg-1_all.deb ... Unpacking libjs-jquery-ui (1.13.2+dfsg-1) ... Selecting previously unselected package libkpathsea6:amd64. Preparing to unpack .../263-libkpathsea6_2024.20240313.70630+ds-5+b1_amd64.deb ... Unpacking libkpathsea6:amd64 (2024.20240313.70630+ds-5+b1) ... Selecting previously unselected package liblapack-dev:amd64. Preparing to unpack .../264-liblapack-dev_3.12.1-2_amd64.deb ... Unpacking liblapack-dev:amd64 (3.12.1-2) ... Selecting previously unselected package libmpfi0:amd64. Preparing to unpack .../265-libmpfi0_1.5.4+ds-4_amd64.deb ... Unpacking libmpfi0:amd64 (1.5.4+ds-4) ... Selecting previously unselected package libmunge2:amd64. Preparing to unpack .../266-libmunge2_0.5.16-1_amd64.deb ... Unpacking libmunge2:amd64 (0.5.16-1) ... Selecting previously unselected package libmuparser2v5:amd64. Preparing to unpack .../267-libmuparser2v5_2.3.4-1+b1_amd64.deb ... Unpacking libmuparser2v5:amd64 (2.3.4-1+b1) ... Selecting previously unselected package libmuparser-dev:amd64. Preparing to unpack .../268-libmuparser-dev_2.3.4-1+b1_amd64.deb ... Unpacking libmuparser-dev:amd64 (2.3.4-1+b1) ... Selecting previously unselected package libpmix2t64:amd64. Preparing to unpack .../269-libpmix2t64_5.0.6-5_amd64.deb ... Unpacking libpmix2t64:amd64 (5.0.6-5) ... Selecting previously unselected package libucx0:amd64. Preparing to unpack .../270-libucx0_1.18.1+ds-2_amd64.deb ... Unpacking libucx0:amd64 (1.18.1+ds-2) ... Selecting previously unselected package libopenmpi40:amd64. Preparing to unpack .../271-libopenmpi40_5.0.7-1_amd64.deb ... Unpacking libopenmpi40:amd64 (5.0.7-1) ... Selecting previously unselected package openmpi-common. Preparing to unpack .../272-openmpi-common_5.0.7-1_all.deb ... Unpacking openmpi-common (5.0.7-1) ... Selecting previously unselected package zlib1g-dev:amd64. Preparing to unpack .../273-zlib1g-dev_1%3a1.3.dfsg+really1.3.1-1+b1_amd64.deb ... Unpacking zlib1g-dev:amd64 (1:1.3.dfsg+really1.3.1-1+b1) ... Selecting previously unselected package libpmix-dev:amd64. Preparing to unpack .../274-libpmix-dev_5.0.6-5_amd64.deb ... Unpacking libpmix-dev:amd64 (5.0.6-5) ... Selecting previously unselected package openmpi-bin. Preparing to unpack .../275-openmpi-bin_5.0.7-1_amd64.deb ... Unpacking openmpi-bin (5.0.7-1) ... Selecting previously unselected package libopenmpi-dev:amd64. Preparing to unpack .../276-libopenmpi-dev_5.0.7-1_amd64.deb ... Unpacking libopenmpi-dev:amd64 (5.0.7-1) ... Selecting previously unselected package libpaper-utils. Preparing to unpack .../277-libpaper-utils_2.2.5-0.3+b1_amd64.deb ... Unpacking libpaper-utils (2.2.5-0.3+b1) ... Selecting previously unselected package libpdfbox-java. Preparing to unpack .../278-libpdfbox-java_1%3a1.8.16-5_all.deb ... Unpacking libpdfbox-java (1:1.8.16-5) ... Selecting previously unselected package libpkgconf3:amd64. Preparing to unpack .../279-libpkgconf3_1.8.1-4_amd64.deb ... Unpacking libpkgconf3:amd64 (1.8.1-4) ... Selecting previously unselected package libpotrace0:amd64. Preparing to unpack .../280-libpotrace0_1.16-2+b2_amd64.deb ... Unpacking libpotrace0:amd64 (1.16-2+b2) ... Selecting previously unselected package libptexenc1:amd64. Preparing to unpack .../281-libptexenc1_2024.20240313.70630+ds-5+b1_amd64.deb ... Unpacking libptexenc1:amd64 (2024.20240313.70630+ds-5+b1) ... Selecting previously unselected package libpython3.13:amd64. Preparing to unpack .../282-libpython3.13_3.13.2-1_amd64.deb ... Unpacking libpython3.13:amd64 (3.13.2-1) ... Selecting previously unselected package libpython3.13-dev:amd64. Preparing to unpack .../283-libpython3.13-dev_3.13.2-1_amd64.deb ... Unpacking libpython3.13-dev:amd64 (3.13.2-1) ... Selecting previously unselected package libpython3-dev:amd64. Preparing to unpack .../284-libpython3-dev_3.13.2-2_amd64.deb ... Unpacking libpython3-dev:amd64 (3.13.2-2) ... Selecting previously unselected package libsynctex2:amd64. Preparing to unpack .../285-libsynctex2_2024.20240313.70630+ds-5+b1_amd64.deb ... Unpacking libsynctex2:amd64 (2024.20240313.70630+ds-5+b1) ... Selecting previously unselected package libteckit0:amd64. Preparing to unpack .../286-libteckit0_2.5.12+ds1-1+b1_amd64.deb ... Unpacking libteckit0:amd64 (2.5.12+ds1-1+b1) ... Selecting previously unselected package libtexlua53-5:amd64. Preparing to unpack .../287-libtexlua53-5_2024.20240313.70630+ds-5+b1_amd64.deb ... Unpacking libtexlua53-5:amd64 (2024.20240313.70630+ds-5+b1) ... Selecting previously unselected package libxi6:amd64. Preparing to unpack .../288-libxi6_2%3a1.8.2-1_amd64.deb ... Unpacking libxi6:amd64 (2:1.8.2-1) ... Selecting previously unselected package libzzip-0-13t64:amd64. Preparing to unpack .../289-libzzip-0-13t64_0.13.78+dfsg.1-0.1_amd64.deb ... Unpacking libzzip-0-13t64:amd64 (0.13.78+dfsg.1-0.1) ... Selecting previously unselected package lsb-release. Preparing to unpack .../290-lsb-release_12.1-1_all.deb ... Unpacking lsb-release (12.1-1) ... Selecting previously unselected package mpi-default-bin. Preparing to unpack .../291-mpi-default-bin_1.18_amd64.deb ... Unpacking mpi-default-bin (1.18) ... Selecting previously unselected package mpi-default-dev. Preparing to unpack .../292-mpi-default-dev_1.18_amd64.deb ... Unpacking mpi-default-dev (1.18) ... Selecting previously unselected package mscgen. Preparing to unpack .../293-mscgen_0.20-16_amd64.deb ... Unpacking mscgen (0.20-16) ... Selecting previously unselected package pkgconf-bin. Preparing to unpack .../294-pkgconf-bin_1.8.1-4_amd64.deb ... Unpacking pkgconf-bin (1.8.1-4) ... Selecting previously unselected package pkgconf:amd64. Preparing to unpack .../295-pkgconf_1.8.1-4_amd64.deb ... Unpacking pkgconf:amd64 (1.8.1-4) ... Selecting previously unselected package tex-common. Preparing to unpack .../296-tex-common_6.19_all.deb ... Unpacking tex-common (6.19) ... Selecting previously unselected package preview-latex-style. Preparing to unpack .../297-preview-latex-style_13.2-1_all.deb ... Unpacking preview-latex-style (13.2-1) ... Selecting previously unselected package pybind11-dev. Preparing to unpack .../298-pybind11-dev_2.13.6-2_all.deb ... Unpacking pybind11-dev (2.13.6-2) ... Selecting previously unselected package python3-autocommand. Preparing to unpack .../299-python3-autocommand_2.2.2-3_all.deb ... Unpacking python3-autocommand (2.2.2-3) ... Selecting previously unselected package python3.13-dev. Preparing to unpack .../300-python3.13-dev_3.13.2-1_amd64.deb ... Unpacking python3.13-dev (3.13.2-1) ... Selecting previously unselected package python3-dev. Preparing to unpack .../301-python3-dev_3.13.2-2_amd64.deb ... Unpacking python3-dev (3.13.2-2) ... Selecting previously unselected package python3-more-itertools. Preparing to unpack .../302-python3-more-itertools_10.6.0-1_all.deb ... Unpacking python3-more-itertools (10.6.0-1) ... Selecting previously unselected package python3-typeguard. Preparing to unpack .../303-python3-typeguard_4.4.2-1_all.deb ... Unpacking python3-typeguard (4.4.2-1) ... Selecting previously unselected package python3-inflect. Preparing to unpack .../304-python3-inflect_7.3.1-2_all.deb ... Unpacking python3-inflect (7.3.1-2) ... Selecting previously unselected package python3-iniconfig. Preparing to unpack .../305-python3-iniconfig_1.1.1-2_all.deb ... Unpacking python3-iniconfig (1.1.1-2) ... Selecting previously unselected package python3-jaraco.context. Preparing to unpack .../306-python3-jaraco.context_6.0.1-1_all.deb ... Unpacking python3-jaraco.context (6.0.1-1) ... Selecting previously unselected package python3-jaraco.functools. Preparing to unpack .../307-python3-jaraco.functools_4.1.0-1_all.deb ... Unpacking python3-jaraco.functools (4.1.0-1) ... Selecting previously unselected package python3-mpi4py. Preparing to unpack .../308-python3-mpi4py_4.0.3-3_amd64.deb ... Unpacking python3-mpi4py (4.0.3-3) ... Selecting previously unselected package python3-pkg-resources. Preparing to unpack .../309-python3-pkg-resources_75.8.0-1_all.deb ... Unpacking python3-pkg-resources (75.8.0-1) ... Selecting previously unselected package python3-networkx. Preparing to unpack .../310-python3-networkx_3.2.1-5_all.deb ... Unpacking python3-networkx (3.2.1-5) ... Selecting previously unselected package python3-pluggy. Preparing to unpack .../311-python3-pluggy_1.5.0-1_all.deb ... Unpacking python3-pluggy (1.5.0-1) ... Selecting previously unselected package python3-pybind11. Preparing to unpack .../312-python3-pybind11_2.13.6-2_all.deb ... Unpacking python3-pybind11 (2.13.6-2) ... Selecting previously unselected package python3-pytest. Preparing to unpack .../313-python3-pytest_8.3.5-1_all.deb ... Unpacking python3-pytest (8.3.5-1) ... Selecting previously unselected package python3-sphinx-argparse. Preparing to unpack .../314-python3-sphinx-argparse_0.5.2-1_all.deb ... Unpacking python3-sphinx-argparse (0.5.2-1) ... Selecting previously unselected package python3-sphinx-copybutton. Preparing to unpack .../315-python3-sphinx-copybutton_0.5.2-2_all.deb ... Unpacking python3-sphinx-copybutton (0.5.2-2) ... Selecting previously unselected package python3-sphinx-inline-tabs. Preparing to unpack .../316-python3-sphinx-inline-tabs_2023.4.21-1_all.deb ... Unpacking python3-sphinx-inline-tabs (2023.4.21-1) ... Selecting previously unselected package python3-sphinxcontrib.autoprogram. Preparing to unpack .../317-python3-sphinxcontrib.autoprogram_0.1.9-1_all.deb ... Unpacking python3-sphinxcontrib.autoprogram (0.1.9-1) ... Selecting previously unselected package rdfind. Preparing to unpack .../318-rdfind_1.6.0-1+b1_amd64.deb ... Unpacking rdfind (1.6.0-1+b1) ... Selecting previously unselected package symlinks. Preparing to unpack .../319-symlinks_1.4-5+b1_amd64.deb ... Unpacking symlinks (1.4-5+b1) ... Selecting previously unselected package t1utils. Preparing to unpack .../320-t1utils_1.41-4_amd64.deb ... Unpacking t1utils (1.41-4) ... Selecting previously unselected package tex-gyre. Preparing to unpack .../321-tex-gyre_20180621-6_all.deb ... Unpacking tex-gyre (20180621-6) ... Selecting previously unselected package texlive-binaries. Preparing to unpack .../322-texlive-binaries_2024.20240313.70630+ds-5+b1_amd64.deb ... Unpacking texlive-binaries (2024.20240313.70630+ds-5+b1) ... Selecting previously unselected package xdg-utils. Preparing to unpack .../323-xdg-utils_1.2.1-2_all.deb ... Unpacking xdg-utils (1.2.1-2) ... Selecting previously unselected package texlive-base. Preparing to unpack .../324-texlive-base_2024.20250114-1_all.deb ... Unpacking texlive-base (2024.20250114-1) ... Selecting previously unselected package texlive-fonts-recommended. Preparing to unpack .../325-texlive-fonts-recommended_2024.20250114-1_all.deb ... Unpacking texlive-fonts-recommended (2024.20250114-1) ... Selecting previously unselected package texlive-latex-base. Preparing to unpack .../326-texlive-latex-base_2024.20250114-1_all.deb ... Unpacking texlive-latex-base (2024.20250114-1) ... Selecting previously unselected package texlive-latex-recommended. Preparing to unpack .../327-texlive-latex-recommended_2024.20250114-1_all.deb ... Unpacking texlive-latex-recommended (2024.20250114-1) ... Selecting previously unselected package texlive-pictures. Preparing to unpack .../328-texlive-pictures_2024.20250114-1_all.deb ... Unpacking texlive-pictures (2024.20250114-1) ... Selecting previously unselected package texlive-latex-extra. Preparing to unpack .../329-texlive-latex-extra_2024.20250114-1_all.deb ... Unpacking texlive-latex-extra (2024.20250114-1) ... Setting up libhwy1t64:amd64 (1.2.0-2+b2) ... Setting up media-types (13.0.0) ... Setting up libpipeline1:amd64 (1.5.8-1) ... Setting up libgraphite2-3:amd64 (1.3.14-2+b1) ... Setting up liblcms2-2:amd64 (2.16-2) ... Setting up libpixman-1-0:amd64 (0.44.0-3) ... Setting up symlinks (1.4-5+b1) ... Setting up libtext-charwidth-perl:amd64 (0.04-11+b4) ... Setting up libsharpyuv0:amd64 (1.5.0-0.1) ... Setting up libaom3:amd64 (3.12.0-1) ... Setting up libpciaccess0:amd64 (0.17-3+b3) ... Setting up libxau6:amd64 (1:1.0.11-1) ... Setting up libxdmcp6:amd64 (1:1.1.5-1) ... Setting up libkeyutils1:amd64 (1.6.3-4) ... Setting up libboost1.83-dev:amd64 (1.83.0-4.1+b1) ... Setting up libxcb1:amd64 (1.17.0-2+b1) ... Setting up libfftw3-single3:amd64 (3.3.10-2+b1) ... Setting up libicu72:amd64 (72.1-6) ... Setting up liblerc4:amd64 (4.0.0+ds-5) ... Setting up bsdextrautils (2.40.4-5) ... Setting up libwmflite-0.2-7:amd64 (0.2.13-1.1+b3) ... Setting up libdatrie1:amd64 (0.2.13-3+b1) ... Setting up libmagic-mgc (1:5.45-3+b1) ... Setting up libxcb-render0:amd64 (1.17.0-2+b1) ... Setting up libcbor0.10:amd64 (0.10.2-2) ... Setting up libarchive-zip-perl (1.68-1) ... Setting up architecture-properties:amd64 (0.2.6) ... Setting up libijs-0.35:amd64 (0.35-15.2) ... Setting up libdebhelper-perl (13.24.1) ... Setting up libgs-common (10.04.0~dfsg-2) ... Setting up libbrotli1:amd64 (1.1.0-2+b7) ... Setting up libfontbox-java (1:1.8.16-5) ... Setting up libedit2:amd64 (3.1-20250104-1) ... Setting up rdfind (1.6.0-1+b1) ... Setting up liblab-gamut1:amd64 (2.42.4-3) ... Setting up libuv1t64:amd64 (1.50.0-2) ... Setting up libmagic1t64:amd64 (1:5.45-3+b1) ... Setting up x11-common (1:7.7+24) ... invoke-rc.d: could not determine current runlevel Setting up X socket directories... /tmp/.X11-unix /tmp/.ICE-unix. Setting up libnghttp2-14:amd64 (1.64.0-1) ... Setting up libibumad3:amd64 (56.0-2) ... Setting up libdeflate0:amd64 (1.23-1+b1) ... Setting up libfftw3-long3:amd64 (3.3.10-2+b1) ... Setting up gettext-base (0.23.1-1) ... Setting up m4 (1.4.19-7) ... Setting up libevent-2.1-7t64:amd64 (2.1.12-stable-10+b1) ... Setting up libxcb-shm0:amd64 (1.17.0-2+b1) ... Setting up libibmad5:amd64 (56.0-2) ... Setting up libcom-err2:amd64 (1.47.2-1) ... Setting up file (1:5.45-3+b1) ... Setting up libabsl20240722:amd64 (20240722.0-1.5) ... Setting up libtext-wrapi18n-perl (0.06-10) ... Setting up libjbig0:amd64 (2.1-6.1+b2) ... Setting up libelf1t64:amd64 (0.192-4) ... Setting up python-babel-localedata (2.17.0-1) ... Setting up poppler-data (0.4.12-1) ... Setting up libkrb5support0:amd64 (1.21.3-5) ... Setting up libsasl2-modules-db:amd64 (2.1.28+dfsg1-9) ... Setting up tzdata (2025a-2) ... Current default time zone: 'Etc/UTC' Local time is now: Wed Apr 15 20:01:40 UTC 2026. Universal Time is now: Wed Apr 15 20:01:40 UTC 2026. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libfontenc1:amd64 (1:1.1.8-1+b2) ... Setting up autotools-dev (20220109.1) ... Setting up libz3-4:amd64 (4.13.3-1) ... Setting up libblas3:amd64 (3.12.1-2) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/blas/libblas.so.3 to provide /usr/lib/x86_64-linux-gnu/libblas.so.3 (libblas.so.3-x86_64-linux-gnu) in auto mode Setting up libpkgconf3:amd64 (1.8.1-4) ... Setting up libmunge2:amd64 (0.5.16-1) ... Setting up libexpat1-dev:amd64 (2.6.4-1) ... Setting up libjpeg62-turbo:amd64 (1:2.1.5-3.1) ... Setting up libzzip-0-13t64:amd64 (0.13.78+dfsg.1-0.1) ... Setting up libx11-data (2:1.8.10-2) ... Setting up libsvtav1enc2:amd64 (2.3.0+dfsg-1) ... Setting up libjbig2dec0:amd64 (0.20-1+b3) ... Setting up libteckit0:amd64 (2.5.12+ds1-1+b1) ... Setting up libjsoncpp26:amd64 (1.9.6-3) ... Setting up bash-completion (1:2.16.0-7) ... Setting up libpathplan4:amd64 (2.42.4-3) ... Setting up libapache-pom-java (33-2) ... Setting up libavahi-common-data:amd64 (0.8-16) ... Setting up libann0 (1.1.2+doc-9+b1) ... Setting up libdbus-1-3:amd64 (1.16.2-2) ... Setting up xfonts-encodings (1:1.0.4-2.2) ... Setting up libfftw3-quad3:amd64 (3.3.10-2+b1) ... Setting up libfribidi0:amd64 (1.0.16-1) ... Setting up t1utils (1.41-4) ... Setting up libtexlua53-5:amd64 (2024.20240313.70630+ds-5+b1) ... Setting up libimagequant0:amd64 (2.18.0-1+b2) ... Setting up libproc2-0:amd64 (2:4.0.4-7) ... Setting up libunistring5:amd64 (1.3-1) ... Setting up libpng16-16t64:amd64 (1.6.47-1) ... Setting up libhwloc15:amd64 (2.12.0-1) ... Setting up libimath-3-1-29t64:amd64 (3.1.12-1+b3) ... Setting up python3-numpy-dev:amd64 (1:2.2.3+ds-5) ... Setting up libidn12:amd64 (1.42-3) ... Setting up autopoint (0.23.1-1) ... Setting up libmpfi0:amd64 (1.5.4+ds-4) ... Setting up libgav1-1:amd64 (0.19.0-3+b1) ... Setting up pkgconf-bin (1.8.1-4) ... Setting up libk5crypto3:amd64 (1.21.3-5) ... Setting up libltdl7:amd64 (2.5.4-4) ... Setting up libfftw3-double3:amd64 (3.3.10-2+b1) ... Setting up libkpathsea6:amd64 (2024.20240313.70630+ds-5+b1) ... Setting up libsasl2-2:amd64 (2.1.28+dfsg1-9) ... Setting up libgfortran5:amd64 (14.2.0-18) ... Setting up autoconf (2.72-3) ... Setting up libnghttp3-9:amd64 (1.8.0-1) ... Setting up libwebp7:amd64 (1.5.0-0.1) ... Setting up libgif7:amd64 (5.2.2-1+b1) ... Setting up zlib1g-dev:amd64 (1:1.3.dfsg+really1.3.1-1+b1) ... Setting up libffi8:amd64 (3.4.7-1) ... Setting up libnuma1:amd64 (2.0.18-1+b1) ... Setting up dwz (0.15-1+b1) ... Setting up libdav1d7:amd64 (1.5.1-1) ... Setting up sensible-utils (0.0.24) ... Setting up ocl-icd-libopencl1:amd64 (2.3.2-1+b2) ... Setting up libtiff6:amd64 (4.5.1+git230720-5) ... Setting up librav1e0.7:amd64 (0.7.1-9+b1) ... Setting up libuchardet0:amd64 (0.0.8-1+b2) ... Setting up procps (2:4.0.4-7) ... Setting up libjson-perl (4.10000-1) ... Setting up libnl-3-200:amd64 (3.7.0-1) ... Setting up libpsm2-2 (11.2.185-2.1) ... Setting up openmpi-common (5.0.7-1) ... Setting up libtasn1-6:amd64 (4.20.0-2) ... Setting up fonts-lmodern (2.005-1) ... Setting up libopenjp2-7:amd64 (2.5.3-2) ... Setting up libx11-6:amd64 (2:1.8.10-2) ... Setting up libthai-data (0.1.29-2) ... Setting up netbase (6.4) ... Setting up sgml-base (1.31) ... Setting up cmake-data (3.31.6-1) ... Setting up librhash1:amd64 (1.4.5-1) ... Setting up libcdt5:amd64 (2.42.4-3) ... Setting up libkrb5-3:amd64 (1.21.3-5) ... Setting up libcgraph6:amd64 (2.42.4-3) ... Setting up libboost-dev:amd64 (1.83.0.2+b2) ... Setting up libevent-core-2.1-7t64:amd64 (2.1.12-stable-10+b1) ... Setting up libpaper2:amd64 (2.2.5-0.3+b1) ... Setting up libpsm-infinipath1 (3.3+20.604758e7-6.3) ... update-alternatives: using /usr/lib/libpsm1/libpsm_infinipath.so.1.16 to provide /usr/lib/x86_64-linux-gnu/libpsm_infinipath.so.1 (libpsm_infinipath.so.1) in auto mode Setting up libssh2-1t64:amd64 (1.11.1-1) ... Setting up libmuparser2v5:amd64 (2.3.4-1+b1) ... Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... Setting up lsb-release (12.1-1) ... Setting up libfido2-1:amd64 (1.15.0-1+b1) ... Setting up libde265-0:amd64 (1.0.15-1+b3) ... Setting up openssl (3.4.1-1) ... Setting up libwebpmux3:amd64 (1.5.0-0.1) ... Setting up libdrm-common (2.4.124-1) ... Setting up libyuv0:amd64 (0.0.1904.20250204-1) ... Setting up readline-common (8.2-6) ... Setting up libxml2:amd64 (2.12.7+dfsg+really2.9.14-0.2+b2) ... Setting up xdg-utils (1.2.1-2) ... update-alternatives: using /usr/bin/xdg-open to provide /usr/bin/open (open) in auto mode Setting up libldap2:amd64 (2.6.9+dfsg-2) ... Setting up libfmt10:amd64 (10.1.1+ds1-4) ... Setting up chrpath (0.18-1) ... Setting up libblas-dev:amd64 (3.12.1-2) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/blas/libblas.so to provide /usr/lib/x86_64-linux-gnu/libblas.so (libblas.so-x86_64-linux-gnu) in auto mode Setting up libsynctex2:amd64 (2024.20240313.70630+ds-5+b1) ... Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... Setting up libpotrace0:amd64 (1.16-2+b2) ... Setting up automake (1:1.17-3) ... update-alternatives: using /usr/bin/automake-1.17 to provide /usr/bin/automake (automake) in auto mode Setting up libgfortran-14-dev:amd64 (14.2.0-18) ... Setting up libfile-stripnondeterminism-perl (1.14.1-2) ... Setting up libmuparser-dev:amd64 (2.3.4-1+b1) ... Setting up libllvm19:amd64 (1:19.1.7-1+b1) ... Setting up libice6:amd64 (2:1.1.1-1) ... Setting up libavif16:amd64 (1.2.0-1) ... Setting up liblapack3:amd64 (3.12.1-2) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/x86_64-linux-gnu/liblapack.so.3 (liblapack.so.3-x86_64-linux-gnu) in auto mode Setting up gettext (0.23.1-1) ... Setting up libclang1-19 (1:19.1.7-1+b1) ... Setting up libpdfbox-java (1:1.8.16-5) ... Setting up libxpm4:amd64 (1:3.5.17-1+b3) ... Setting up libxrender1:amd64 (1:0.9.10-1.1+b4) ... Setting up libtool (2.5.4-4) ... Setting up libfftw3-bin (3.3.10-2+b1) ... Setting up libevent-pthreads-2.1-7t64:amd64 (2.1.12-stable-10+b1) ... Setting up libevent-openssl-2.1-7t64:amd64 (2.1.12-stable-10+b1) ... Setting up libcommons-parent-java (56-1) ... Setting up libavahi-common3:amd64 (0.8-16) ... Setting up libcommons-logging-java (1.3.0-1) ... Setting up libxext6:amd64 (2:1.3.4-1+b3) ... Setting up libidn2-0:amd64 (2.3.8-1) ... Setting up libpaper-utils (2.2.5-0.3+b1) ... Setting up gfortran-14-x86-64-linux-gnu (14.2.0-18) ... Setting up pkgconf:amd64 (1.8.1-4) ... Setting up intltool-debian (0.35.0+20060710.6) ... Setting up libnuma-dev:amd64 (2.0.18-1+b1) ... Setting up libnl-route-3-200:amd64 (3.7.0-1) ... Setting up libxnvctrl0:amd64 (535.171.04-1+b2) ... Setting up dh-autoreconf (20) ... Setting up libltdl-dev:amd64 (2.5.4-4) ... Setting up libthai0:amd64 (0.1.29-2+b1) ... Setting up ca-certificates (20241223) ... Updating certificates in /etc/ssl/certs... 152 added, 0 removed; done. Setting up libglib2.0-0t64:amd64 (2.84.0-1) ... No schema files found: doing nothing. Setting up libjs-jquery-ui (1.13.2+dfsg-1) ... Setting up libptexenc1:amd64 (2024.20240313.70630+ds-5+b1) ... Setting up libllvm17t64:amd64 (1:17.0.6-21+b1) ... Setting up libfreetype6:amd64 (2.13.3+dfsg-1) ... Setting up libopenexr-3-1-30:amd64 (3.1.13-1) ... Setting up libp11-kit0:amd64 (0.25.5-3) ... Setting up liblapack-dev:amd64 (3.12.1-2) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/lapack/liblapack.so to provide /usr/lib/x86_64-linux-gnu/liblapack.so (liblapack.so-x86_64-linux-gnu) in auto mode Setting up libgssapi-krb5-2:amd64 (1.21.3-5) ... Setting up ucf (3.0050) ... Setting up libjs-sphinxdoc (8.1.3-5) ... Setting up libevent-extra-2.1-7t64:amd64 (2.1.12-stable-10+b1) ... Setting up libreadline8t64:amd64 (8.2-6) ... Setting up dh-strip-nondeterminism (1.14.1-2) ... Setting up libgvpr2:amd64 (2.42.4-3) ... Setting up libdrm2:amd64 (2.4.124-1) ... Setting up libnl-3-dev:amd64 (3.7.0-1) ... Setting up groff-base (1.23.0-7) ... Setting up xml-core (0.19) ... Setting up libharfbuzz0b:amd64 (10.2.0-1) ... Setting up libgts-0.7-5t64:amd64 (0.7.6+darcs121130-5.2+b1) ... Setting up libhwloc-dev:amd64 (2.12.0-1) ... Setting up libamd-comgr2:amd64 (6.0+git20231212.4510c28+dfsg-3+b2) ... Setting up gfortran-14 (14.2.0-18) ... Setting up libsm6:amd64 (2:1.2.4-1) ... Setting up libarchive13t64:amd64 (3.7.4-1.1) ... Setting up libpython3.13-stdlib:amd64 (3.13.2-1) ... Setting up libfftw3-dev:amd64 (3.3.10-2+b1) ... Setting up libavahi-client3:amd64 (0.8-16) ... Setting up libpython3-stdlib:amd64 (3.13.2-2) ... Setting up libclang-cpp19 (1:19.1.7-1+b1) ... Setting up libdrm-amdgpu1:amd64 (2.4.124-1) ... Setting up libjxl0.10:amd64 (0.10.4-2) ... Setting up libpython3.13:amd64 (3.13.2-1) ... Setting up libgnutls30t64:amd64 (3.8.9-2) ... Setting up libibverbs1:amd64 (56.0-2) ... Setting up libxi6:amd64 (2:1.8.2-1) ... Setting up ibverbs-providers:amd64 (56.0-2) ... Setting up python3.13 (3.13.2-1) ... Setting up openssh-client (1:9.9p2-1) ... Setting up po-debconf (1.0.21+nmu1) ... Setting up libpsl5t64:amd64 (0.21.2-1.1+b1) ... Setting up python3 (3.13.2-2) ... Setting up xfonts-utils (1:7.7+7) ... Setting up python3-autocommand (2.2.2-3) ... Setting up libhwloc-plugins:amd64 (2.12.0-1) ... Setting up man-db (2.13.0-1) ... Not building database; man-db/auto-update is not 'true'. Setting up python3-markupsafe (2.1.5-1+b3) ... Setting up tex-common (6.19) ... update-language: texlive-base not installed and configured, doing nothing! Setting up libnl-route-3-dev:amd64 (3.7.0-1) ... Setting up python3-roman (5.0-1) ... Setting up python3-jinja2 (3.1.5-2) ... Setting up python3-pygments (2.18.0+dfsg-2) ... Setting up doxygen (1.9.8+ds-2.1) ... Setting up python3-packaging (24.2-1) ... Setting up python3-chardet (5.2.0+dfsg-2) ... Setting up python3-certifi (2025.1.31+ds-1) ... Setting up librtmp1:amd64 (2.4+20151223.gitfa8646d.1-2+b5) ... Setting up python3-snowballstemmer (2.2.0-4) ... Setting up libraqm0:amd64 (0.10.2-1) ... Setting up libpython3.13-dev:amd64 (3.13.2-1) ... Setting up sphinx-common (8.1.3-5) ... Setting up libxt6t64:amd64 (1:1.2.1-1.2+b2) ... Setting up libevent-dev (2.1.12-stable-10+b1) ... Setting up python3-idna (3.10-1) ... Setting up python3-typing-extensions (4.12.2-2) ... Setting up libpmix2t64:amd64 (5.0.6-5) ... Setting up python3-numpy (1:2.2.3+ds-5) ... Setting up python3-urllib3 (2.3.0-2) ... Setting up python3-pluggy (1.5.0-1) ... Setting up librdmacm1t64:amd64 (56.0-2) ... Setting up libcups2t64:amd64 (2.4.10-2+b1) ... Setting up python3-soupsieve (2.6-1) ... Setting up tex-gyre (20180621-6) ... Setting up libpmix-dev:amd64 (5.0.6-5) ... Setting up libhsakmt1:amd64 (6.2.4+ds-1) ... Setting up python3-imagesize (1.4.1-1) ... Setting up dh-python (6.20250308) ... Setting up python3-more-itertools (10.6.0-1) ... Setting up libfabric1:amd64 (1.17.0-3.1) ... Setting up python3-iniconfig (1.1.1-2) ... Setting up libxmu6:amd64 (2:1.1.3-3+b4) ... Setting up libpython3-dev:amd64 (3.13.2-2) ... Setting up python3-jaraco.functools (4.1.0-1) ... Setting up python3-jaraco.context (6.0.1-1) ... Setting up libcurl4t64:amd64 (8.12.1-3) ... Setting up python3-babel (2.17.0-1) ... update-alternatives: using /usr/bin/pybabel-python3 to provide /usr/bin/pybabel (pybabel) in auto mode Setting up python3-defusedxml (0.7.1-3) ... Setting up python3-charset-normalizer (3.4.1-1+b1) ... Setting up python3.13-dev (3.13.2-1) ... Setting up python3-pytest (8.3.5-1) ... Setting up python3-alabaster (0.7.16-0.1) ... Setting up preview-latex-style (13.2-1) ... Setting up python3-typeguard (4.4.2-1) ... Setting up debhelper (13.24.1) ... Setting up libxaw7:amd64 (2:1.0.16-1) ... Setting up fonts-urw-base35 (20200910-8) ... Setting up libibverbs-dev:amd64 (56.0-2) ... Setting up pybind11-dev (2.13.6-2) ... Setting up python3-bs4 (4.13.3-2) ... Setting up python3-inflect (7.3.1-2) ... Setting up python3-dev (3.13.2-2) ... Setting up python3-requests (2.32.3+dfsg-4) ... Setting up libhsa-runtime64-1:amd64 (6.1.2-3) ... Setting up cmake (3.31.6-1) ... Setting up python3-pybind11 (2.13.6-2) ... Setting up python3-pkg-resources (75.8.0-1) ... Setting up libgs10-common (10.04.0~dfsg-2) ... Setting up fontconfig-config (2.15.0-2.1) ... Setting up python3-networkx (3.2.1-5) ... Setting up libamdhip64-5 (5.7.1-5+b1) ... Setting up libfontconfig1:amd64 (2.15.0-2.1) ... Setting up libgs10:amd64 (10.04.0~dfsg-2+b1) ... Setting up fontconfig (2.15.0-2.1) ... Regenerating fonts cache... done. Setting up libucx0:amd64 (1.18.1+ds-2) ... Setting up libpango-1.0-0:amd64 (1.56.1-1) ... Setting up ghostscript (10.04.0~dfsg-2+b1) ... Setting up libcairo2:amd64 (1.18.2-2) ... Setting up texlive-binaries (2024.20240313.70630+ds-5+b1) ... update-alternatives: using /usr/bin/xdvi-xaw to provide /usr/bin/xdvi.bin (xdvi.bin) in auto mode update-alternatives: using /usr/bin/bibtex.original to provide /usr/bin/bibtex (bibtex) in auto mode Setting up libpangoft2-1.0-0:amd64 (1.56.1-1) ... Setting up texlive-base (2024.20250114-1) ... tl-paper: setting paper size for dvips to a4: /var/lib/texmf/dvips/config/config-paper.ps tl-paper: setting paper size for dvipdfmx to a4: /var/lib/texmf/dvipdfmx/dvipdfmx-paper.cfg tl-paper: setting paper size for xdvi to a4: /var/lib/texmf/xdvi/XDvi-paper tl-paper: setting paper size for pdftex to a4: /var/lib/texmf/tex/generic/tex-ini-files/pdftexconfig.tex Setting up libpangocairo-1.0-0:amd64 (1.56.1-1) ... Setting up libopenmpi40:amd64 (5.0.7-1) ... Setting up texlive-latex-base (2024.20250114-1) ... Setting up texlive-latex-recommended (2024.20250114-1) ... Setting up texlive-pictures (2024.20250114-1) ... Setting up texlive-fonts-recommended (2024.20250114-1) ... Setting up openmpi-bin (5.0.7-1) ... update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/mpiexec.1.gz because associated file /usr/share/man/man1/mpiexec.openmpi.1.gz (of link group mpirun) doesn't exist update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode Setting up mpi-default-bin (1.18) ... Setting up texlive-latex-extra (2024.20250114-1) ... Setting up python3-mpi4py (4.0.3-3) ... Setting up libopenmpi-dev:amd64 (5.0.7-1) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/openmpi/include to provide /usr/include/x86_64-linux-gnu/mpi (mpi-x86_64-linux-gnu) in auto mode Setting up mpi-default-dev (1.18) ... Setting up libheif-plugin-libde265:amd64 (1.19.7-1) ... Setting up libheif1:amd64 (1.19.7-1) ... Setting up libgd3:amd64 (2.3.3-12+b1) ... Setting up libgvc6 (2.42.4-3) ... Setting up libheif-plugin-dav1d:amd64 (1.19.7-1) ... Setting up graphviz (2.42.4-3) ... Setting up libgraphicsmagick-q16-3t64 (1.4+really1.3.45+hg17689-1) ... Setting up mscgen (0.20-16) ... Setting up graphicsmagick (1.4+really1.3.45+hg17689-1) ... Processing triggers for libc-bin (2.41-4) ... Processing triggers for sgml-base (1.31) ... Setting up docutils-common (0.21.2+dfsg-2) ... Processing triggers for sgml-base (1.31) ... Setting up python3-docutils (0.21.2+dfsg-2) ... Setting up python3-sphinx (8.1.3-5) ... Setting up python3-sphinx-copybutton (0.5.2-2) ... Setting up python3-sphinx-argparse (0.5.2-1) ... Setting up sphinx-basic-ng (1.0.0~beta2-1) ... Setting up python3-sphinx-inline-tabs (2023.4.21-1) ... Setting up python3-sphinxcontrib.autoprogram (0.1.9-1) ... Setting up furo (2024.08.06+dfsg-1) ... Processing triggers for ca-certificates (20241223) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. Processing triggers for tex-common (6.19) ... Running updmap-sys. This may take some time... done. Running mktexlsr /var/lib/texmf ... done. Building format(s) --all. This may take some time... done. Reading package lists... Building dependency tree... Reading state information... Reading extended state information... Initializing package states... Writing extended state information... Building tag database... -> Finished parsing the build-deps I: Building the package I: Running cd /build/reproducible-path/gromacs-2025.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../gromacs_2025.1-1_source.changes dpkg-buildpackage: info: source package gromacs dpkg-buildpackage: info: source version 2025.1-1 dpkg-buildpackage: info: source distribution unstable dpkg-buildpackage: info: source changed by Nicholas Breen dpkg-source --before-build . dpkg-buildpackage: info: host architecture amd64 debian/rules clean dh_testdir dh_testroot dh_clean build-basic build-mpi build-manual build/ py3clean admin docs debian/rules binary dh_testdir (mkdir -p build/basic; cd build/basic; cmake \ /build/reproducible-path/gromacs-2025.1 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2025.1-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=OFF -DGMX_INSTALL_LEGACY_API=ON) -- The C compiler identification is GNU 14.2.0 -- The CXX compiler identification is GNU 14.2.0 -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/cc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/c++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found Python3: /usr/bin/python3 (found suitable version "3.13.2", minimum required is "3.9") found components: Interpreter Development Development.Module Development.Embed -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Performing Test CFLAGS_WARN_NO_MISSING_FIELD_INITIALIZERS -- Performing Test CFLAGS_WARN_NO_MISSING_FIELD_INITIALIZERS - Success -- Performing Test CFLAGS_EXCESS_PREC -- Performing Test CFLAGS_EXCESS_PREC - Success -- Performing Test CFLAGS_COPT -- Performing Test CFLAGS_COPT - Success -- Performing Test CFLAGS_NOINLINE -- Performing Test CFLAGS_NOINLINE - Success -- Performing Test CXXFLAGS_WARN_NO_MISSING_FIELD_INITIALIZERS -- Performing Test CXXFLAGS_WARN_NO_MISSING_FIELD_INITIALIZERS - Success -- Performing Test CXXFLAGS_EXCESS_PREC -- Performing Test CXXFLAGS_EXCESS_PREC - Success -- Performing Test CXXFLAGS_COPT -- Performing Test CXXFLAGS_COPT - Success -- Performing Test CXXFLAGS_NOINLINE -- Performing Test CXXFLAGS_NOINLINE - Success -- Looking for include file unistd.h -- Looking for include file unistd.h - found -- Looking for include file pwd.h -- Looking for include file pwd.h - found -- Looking for include file dirent.h -- Looking for include file dirent.h - found -- Looking for include file time.h -- Looking for include file time.h - found -- Looking for include file sys/time.h -- Looking for include file sys/time.h - found -- Looking for include file io.h -- Looking for include file io.h - not found -- Looking for include file sched.h -- Looking for include file sched.h - found -- Looking for include file xmmintrin.h -- Looking for include file xmmintrin.h - found -- Looking for gettimeofday -- Looking for gettimeofday - found -- Looking for sysconf -- Looking for sysconf - found -- Looking for nice -- Looking for nice - found -- Looking for fsync -- Looking for fsync - found -- Looking for _fileno -- Looking for _fileno - not found -- Looking for fileno -- Looking for fileno - found -- Looking for _commit -- Looking for _commit - not found -- Looking for sigaction -- Looking for sigaction - found -- Performing Test HAVE_BUILTIN_CLZ -- Performing Test HAVE_BUILTIN_CLZ - Success -- Performing Test HAVE_BUILTIN_CLZLL -- Performing Test HAVE_BUILTIN_CLZLL - Success -- Looking for clock_gettime in rt -- Looking for clock_gettime in rt - found -- Looking for feenableexcept in m -- Looking for feenableexcept in m - found -- Looking for fedisableexcept in m -- Looking for fedisableexcept in m - found -- Checking for sched.h GNU affinity API -- Performing Test sched_affinity_compile -- Performing Test sched_affinity_compile - Success -- Looking for include file mm_malloc.h -- Looking for include file mm_malloc.h - found -- Looking for include file malloc.h -- Looking for include file malloc.h - found -- Checking for _mm_malloc() -- Checking for _mm_malloc() - supported -- Looking for posix_memalign -- Looking for posix_memalign - found -- Looking for memalign -- Looking for memalign - not found -- Torch not found. Neural network potential support will be disabled. -- Using default binary suffix: "" -- Using default library suffix: "" -- Looking for HWLOC -- Looking for hwloc_topology_init -- Looking for hwloc_topology_init - found -- hwloc version: -- Found HWLOC: /usr/lib/x86_64-linux-gnu/libhwloc.so (found suitable version "2.12.0", minimum required is "1.5") -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Looking for C++ include pthread.h -- Looking for C++ include pthread.h - found -- Performing Test TEST_ATOMICS -- Performing Test TEST_ATOMICS - Success -- Atomic operations found -- Performing Test PTHREAD_SETAFFINITY -- Performing Test PTHREAD_SETAFFINITY - Success -- Found ZLIB: /usr/lib/x86_64-linux-gnu/libz.so (found version "1.3.1") -- Looking for zlibVersion in /usr/lib/x86_64-linux-gnu/libz.so -- Looking for zlibVersion in /usr/lib/x86_64-linux-gnu/libz.so - found -- Performing Test C_msse4_1_FLAG_ACCEPTED -- Performing Test C_msse4_1_FLAG_ACCEPTED - Success -- Performing Test C_msse4_1_COMPILE_WORKS -- Performing Test C_msse4_1_COMPILE_WORKS - Success -- Performing Test CXX_msse4_1_FLAG_ACCEPTED -- Performing Test CXX_msse4_1_FLAG_ACCEPTED - Success -- Performing Test CXX_msse4_1_COMPILE_WORKS -- Performing Test CXX_msse4_1_COMPILE_WORKS - Success -- Enabling SSE4.1 SIMD instructions using CXX flags: -msse4.1 -- Performing Test _callconv___vectorcall -- Performing Test _callconv___vectorcall - Failed -- Performing Test _callconv___regcall -- Performing Test _callconv___regcall - Failed -- Performing Test _callconv_ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported -- Detected build CPU vendor - Intel -- Detected build CPU brand - Intel Core Processor (Haswell) -- Detected build CPU family - 6 -- Detected build CPU model - 60 -- Detected build CPU stepping - 1 -- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello -- Checking for fseeko/ftello - present -- Checking for SIGUSR1 -- Checking for SIGUSR1 - found -- Checking for pipe support -- Checking for system XDR support -- Checking for system XDR support - not present -- Checking for module 'fftw3f' -- Found fftw3f, version 3.3.10 -- Looking for fftwf_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Looking for fftwf_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Looking for fftwf_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Looking for fftwf_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so - not found -- Looking for fftwf_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so - not found -- Looking for fftwf_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Using external FFT library - FFTW3 -- Looking for sgemm_ -- Looking for sgemm_ - not found -- Looking for sgemm_ -- Looking for sgemm_ - found -- Found BLAS: /usr/lib/x86_64-linux-gnu/libblas.so -- Looking for cheev_ -- Looking for cheev_ - not found -- Looking for cheev_ -- Looking for cheev_ - found -- Found LAPACK: /usr/lib/x86_64-linux-gnu/liblapack.so;/usr/lib/x86_64-linux-gnu/libblas.so -- Performing Test HAS_WARNING_EVERYTHING -- Performing Test HAS_WARNING_EVERYTHING - Failed -- Found Python: /usr/bin/python3 (found version "3.13.2") found components: Interpreter -- Performing Test HAVE_NO_DEPRECATED_COPY -- Performing Test HAVE_NO_DEPRECATED_COPY - Success -- Looking for dlopen -- Looking for dlopen - found -- Performing Test HAS_NO_STRINGOP_TRUNCATION -- Performing Test HAS_NO_STRINGOP_TRUNCATION - Success -- Performing Test HAS_WARNING_NO_CAST_FUNCTION_TYPE_STRICT -- Performing Test HAS_WARNING_NO_CAST_FUNCTION_TYPE_STRICT - Success -- Performing Test HAS_NO_UNUSED -- Performing Test HAS_NO_UNUSED - Success -- Performing Test HAS_NO_UNUSED_PARAMETER -- Performing Test HAS_NO_UNUSED_PARAMETER - Success -- Performing Test HAS_NO_MISSING_DECLARATIONS -- Performing Test HAS_NO_MISSING_DECLARATIONS - Success -- Performing Test HAS_NO_NULL_CONVERSIONS -- Performing Test HAS_NO_NULL_CONVERSIONS - Success -- Looking for inttypes.h -- Looking for inttypes.h - found -- Performing Test COMPILER_HAS_HIDDEN_VISIBILITY -- Performing Test COMPILER_HAS_HIDDEN_VISIBILITY - Success -- Performing Test COMPILER_HAS_HIDDEN_INLINE_VISIBILITY -- Performing Test COMPILER_HAS_HIDDEN_INLINE_VISIBILITY - Success -- Performing Test COMPILER_HAS_DEPRECATED_ATTR -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex -- Configuring done (15.5s) -- Generating done (0.8s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.1/build/basic (mkdir -p build/basic-dp; cd build/basic-dp; cmake \ /build/reproducible-path/gromacs-2025.1 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2025.1-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=OFF -DGMX_DOUBLE=ON) -- The C compiler identification is GNU 14.2.0 -- The CXX compiler identification is GNU 14.2.0 -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/cc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/c++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found Python3: /usr/bin/python3 (found suitable version "3.13.2", minimum required is "3.9") found components: Interpreter Development Development.Module Development.Embed -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Performing Test CFLAGS_WARN_NO_MISSING_FIELD_INITIALIZERS -- Performing Test CFLAGS_WARN_NO_MISSING_FIELD_INITIALIZERS - Success -- Performing Test CFLAGS_EXCESS_PREC -- Performing Test CFLAGS_EXCESS_PREC - Success -- Performing Test CFLAGS_COPT -- Performing Test CFLAGS_COPT - Success -- Performing Test CFLAGS_NOINLINE -- Performing Test CFLAGS_NOINLINE - Success -- Performing Test CXXFLAGS_WARN_NO_MISSING_FIELD_INITIALIZERS -- Performing Test CXXFLAGS_WARN_NO_MISSING_FIELD_INITIALIZERS - Success -- Performing Test CXXFLAGS_EXCESS_PREC -- Performing Test CXXFLAGS_EXCESS_PREC - Success -- Performing Test CXXFLAGS_COPT -- Performing Test CXXFLAGS_COPT - Success -- Performing Test CXXFLAGS_NOINLINE -- Performing Test CXXFLAGS_NOINLINE - Success -- Looking for include file unistd.h -- Looking for include file unistd.h - found -- Looking for include file pwd.h -- Looking for include file pwd.h - found -- Looking for include file dirent.h -- Looking for include file dirent.h - found -- Looking for include file time.h -- Looking for include file time.h - found -- Looking for include file sys/time.h -- Looking for include file sys/time.h - found -- Looking for include file io.h -- Looking for include file io.h - not found -- Looking for include file sched.h -- Looking for include file sched.h - found -- Looking for include file xmmintrin.h -- Looking for include file xmmintrin.h - found -- Looking for gettimeofday -- Looking for gettimeofday - found -- Looking for sysconf -- Looking for sysconf - found -- Looking for nice -- Looking for nice - found -- Looking for fsync -- Looking for fsync - found -- Looking for _fileno -- Looking for _fileno - not found -- Looking for fileno -- Looking for fileno - found -- Looking for _commit -- Looking for _commit - not found -- Looking for sigaction -- Looking for sigaction - found -- Performing Test HAVE_BUILTIN_CLZ -- Performing Test HAVE_BUILTIN_CLZ - Success -- Performing Test HAVE_BUILTIN_CLZLL -- Performing Test HAVE_BUILTIN_CLZLL - Success -- Looking for clock_gettime in rt -- Looking for clock_gettime in rt - found -- Looking for feenableexcept in m -- Looking for feenableexcept in m - found -- Looking for fedisableexcept in m -- Looking for fedisableexcept in m - found -- Checking for sched.h GNU affinity API -- Performing Test sched_affinity_compile -- Performing Test sched_affinity_compile - Success -- Looking for include file mm_malloc.h -- Looking for include file mm_malloc.h - found -- Looking for include file malloc.h -- Looking for include file malloc.h - found -- Checking for _mm_malloc() -- Checking for _mm_malloc() - supported -- Looking for posix_memalign -- Looking for posix_memalign - found -- Looking for memalign -- Looking for memalign - not found -- Torch not found. Neural network potential support will be disabled. -- Using default binary suffix: "_d" -- Using default library suffix: "_d" -- Looking for HWLOC -- Looking for hwloc_topology_init -- Looking for hwloc_topology_init - found -- hwloc version: -- Found HWLOC: /usr/lib/x86_64-linux-gnu/libhwloc.so (found suitable version "2.12.0", minimum required is "1.5") -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Looking for C++ include pthread.h -- Looking for C++ include pthread.h - found -- Performing Test TEST_ATOMICS -- Performing Test TEST_ATOMICS - Success -- Atomic operations found -- Performing Test PTHREAD_SETAFFINITY -- Performing Test PTHREAD_SETAFFINITY - Success -- Found ZLIB: /usr/lib/x86_64-linux-gnu/libz.so (found version "1.3.1") -- Looking for zlibVersion in /usr/lib/x86_64-linux-gnu/libz.so -- Looking for zlibVersion in /usr/lib/x86_64-linux-gnu/libz.so - found -- Performing Test C_msse4_1_FLAG_ACCEPTED -- Performing Test C_msse4_1_FLAG_ACCEPTED - Success -- Performing Test C_msse4_1_COMPILE_WORKS -- Performing Test C_msse4_1_COMPILE_WORKS - Success -- Performing Test CXX_msse4_1_FLAG_ACCEPTED -- Performing Test CXX_msse4_1_FLAG_ACCEPTED - Success -- Performing Test CXX_msse4_1_COMPILE_WORKS -- Performing Test CXX_msse4_1_COMPILE_WORKS - Success -- Enabling SSE4.1 SIMD instructions using CXX flags: -msse4.1 -- Performing Test _callconv___vectorcall -- Performing Test _callconv___vectorcall - Failed -- Performing Test _callconv___regcall -- Performing Test _callconv___regcall - Failed -- Performing Test _callconv_ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported -- Detected build CPU vendor - Intel -- Detected build CPU brand - Intel Core Processor (Haswell) -- Detected build CPU family - 6 -- Detected build CPU model - 60 -- Detected build CPU stepping - 1 -- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello -- Checking for fseeko/ftello - present -- Checking for SIGUSR1 -- Checking for SIGUSR1 - found -- Checking for pipe support -- Checking for system XDR support -- Checking for system XDR support - not present -- Checking for module 'fftw3' -- Found fftw3, version 3.3.10 -- Looking for fftw_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3.so - found -- Looking for fftw_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3.so - found -- Looking for fftw_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3.so - found -- Looking for fftw_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3.so - not found -- Looking for fftw_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3.so - not found -- Looking for fftw_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3.so - found -- Using external FFT library - FFTW3 -- Looking for sgemm_ -- Looking for sgemm_ - not found -- Looking for sgemm_ -- Looking for sgemm_ - found -- Found BLAS: /usr/lib/x86_64-linux-gnu/libblas.so -- Looking for cheev_ -- Looking for cheev_ - not found -- Looking for cheev_ -- Looking for cheev_ - found -- Found LAPACK: /usr/lib/x86_64-linux-gnu/liblapack.so;/usr/lib/x86_64-linux-gnu/libblas.so -- Performing Test HAS_WARNING_EVERYTHING -- Performing Test HAS_WARNING_EVERYTHING - Failed -- Found Python: /usr/bin/python3 (found version "3.13.2") found components: Interpreter -- Performing Test HAVE_NO_DEPRECATED_COPY -- Performing Test HAVE_NO_DEPRECATED_COPY - Success -- Looking for dlopen -- Looking for dlopen - found -- Performing Test HAS_NO_STRINGOP_TRUNCATION -- Performing Test HAS_NO_STRINGOP_TRUNCATION - Success -- Performing Test HAS_WARNING_NO_CAST_FUNCTION_TYPE_STRICT -- Performing Test HAS_WARNING_NO_CAST_FUNCTION_TYPE_STRICT - Success -- Performing Test HAS_NO_UNUSED -- Performing Test HAS_NO_UNUSED - Success -- Performing Test HAS_NO_UNUSED_PARAMETER -- Performing Test HAS_NO_UNUSED_PARAMETER - Success -- Performing Test HAS_NO_MISSING_DECLARATIONS -- Performing Test HAS_NO_MISSING_DECLARATIONS - Success -- Performing Test HAS_NO_NULL_CONVERSIONS -- Performing Test HAS_NO_NULL_CONVERSIONS - Success -- Looking for inttypes.h -- Looking for inttypes.h - found -- Performing Test COMPILER_HAS_HIDDEN_VISIBILITY -- Performing Test COMPILER_HAS_HIDDEN_VISIBILITY - Success -- Performing Test COMPILER_HAS_HIDDEN_INLINE_VISIBILITY -- Performing Test COMPILER_HAS_HIDDEN_INLINE_VISIBILITY - Success -- Performing Test COMPILER_HAS_DEPRECATED_ATTR -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex -- Configuring done (14.6s) -- Generating done (0.8s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.1/build/basic-dp (mkdir -p build/mpi; cd build/mpi; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2025.1 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2025.1-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMXAPI=ON -DGMX_PYTHON_PACKAGE=ON) -- The C compiler identification is GNU 14.2.0 -- The CXX compiler identification is GNU 14.2.0 -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/mpicc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/mpicxx - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found Python3: /usr/bin/python3 (found suitable version "3.13.2", minimum required is "3.9") found components: Interpreter Development Development.Module Development.Embed -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Performing Test CFLAGS_WARN_NO_MISSING_FIELD_INITIALIZERS -- Performing Test CFLAGS_WARN_NO_MISSING_FIELD_INITIALIZERS - Success -- Performing Test CFLAGS_EXCESS_PREC -- Performing Test CFLAGS_EXCESS_PREC - Success -- Performing Test CFLAGS_COPT -- Performing Test CFLAGS_COPT - Success -- Performing Test CFLAGS_NOINLINE -- Performing Test CFLAGS_NOINLINE - Success -- Performing Test CXXFLAGS_WARN_NO_MISSING_FIELD_INITIALIZERS -- Performing Test CXXFLAGS_WARN_NO_MISSING_FIELD_INITIALIZERS - Success -- Performing Test CXXFLAGS_EXCESS_PREC -- Performing Test CXXFLAGS_EXCESS_PREC - Success -- Performing Test CXXFLAGS_COPT -- Performing Test CXXFLAGS_COPT - Success -- Performing Test CXXFLAGS_NOINLINE -- Performing Test CXXFLAGS_NOINLINE - Success -- Looking for include file unistd.h -- Looking for include file unistd.h - found -- Looking for include file pwd.h -- Looking for include file pwd.h - found -- Looking for include file dirent.h -- Looking for include file dirent.h - found -- Looking for include file time.h -- Looking for include file time.h - found -- Looking for include file sys/time.h -- Looking for include file sys/time.h - found -- Looking for include file io.h -- Looking for include file io.h - not found -- Looking for include file sched.h -- Looking for include file sched.h - found -- Looking for include file xmmintrin.h -- Looking for include file xmmintrin.h - found -- Looking for gettimeofday -- Looking for gettimeofday - found -- Looking for sysconf -- Looking for sysconf - found -- Looking for nice -- Looking for nice - found -- Looking for fsync -- Looking for fsync - found -- Looking for _fileno -- Looking for _fileno - not found -- Looking for fileno -- Looking for fileno - found -- Looking for _commit -- Looking for _commit - not found -- Looking for sigaction -- Looking for sigaction - found -- Performing Test HAVE_BUILTIN_CLZ -- Performing Test HAVE_BUILTIN_CLZ - Success -- Performing Test HAVE_BUILTIN_CLZLL -- Performing Test HAVE_BUILTIN_CLZLL - Success -- Looking for clock_gettime in rt -- Looking for clock_gettime in rt - found -- Looking for feenableexcept in m -- Looking for feenableexcept in m - found -- Looking for fedisableexcept in m -- Looking for fedisableexcept in m - found -- Checking for sched.h GNU affinity API -- Performing Test sched_affinity_compile -- Performing Test sched_affinity_compile - Success -- Looking for include file mm_malloc.h -- Looking for include file mm_malloc.h - found -- Looking for include file malloc.h -- Looking for include file malloc.h - found -- Checking for _mm_malloc() -- Checking for _mm_malloc() - supported -- Looking for posix_memalign -- Looking for posix_memalign - found -- Looking for memalign -- Looking for memalign - not found -- MPI is not compatible with thread-MPI. Disabling thread-MPI. -- Found MPI_CXX: /usr/bin/mpicxx (found version "3.1") -- Found MPI: TRUE (found version "3.1") found components: CXX -- GROMACS library will use OpenMPI 5.0.7 -- Performing Test HAS_WARNING_NO_OLD_STYLE_CAST -- Performing Test HAS_WARNING_NO_OLD_STYLE_CAST - Success -- Performing Test HAS_WARNING_NO_CAST_QUAL -- Performing Test HAS_WARNING_NO_CAST_QUAL - Success -- Performing Test HAS_WARNING_NO_SUGGEST_OVERRIDE -- Performing Test HAS_WARNING_NO_SUGGEST_OVERRIDE - Success -- Performing Test HAS_WARNING_NO_SUGGEST_DESTRUCTOR_OVERRIDE -- Performing Test HAS_WARNING_NO_SUGGEST_DESTRUCTOR_OVERRIDE - Success -- Performing Test HAS_WARNING_NO_ZERO_AS_NULL_POINTER_CONSTANT -- Performing Test HAS_WARNING_NO_ZERO_AS_NULL_POINTER_CONSTANT - Success -- Torch not found. Neural network potential support will be disabled. -- Using default binary suffix: "_mpi" -- Using default library suffix: "_mpi" -- Looking for HWLOC -- Looking for hwloc_topology_init -- Looking for hwloc_topology_init - found -- hwloc version: -- Found HWLOC: /usr/lib/x86_64-linux-gnu/libhwloc.so (found suitable version "2.12.0", minimum required is "1.5") -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Looking for C++ include pthread.h -- Looking for C++ include pthread.h - found -- Performing Test TEST_ATOMICS -- Performing Test TEST_ATOMICS - Success -- Atomic operations found -- Performing Test PTHREAD_SETAFFINITY -- Performing Test PTHREAD_SETAFFINITY - Success -- Found ZLIB: /usr/lib/x86_64-linux-gnu/libz.so (found version "1.3.1") -- Looking for zlibVersion in /usr/lib/x86_64-linux-gnu/libz.so -- Looking for zlibVersion in /usr/lib/x86_64-linux-gnu/libz.so - found -- Performing Test C_msse4_1_FLAG_ACCEPTED -- Performing Test C_msse4_1_FLAG_ACCEPTED - Success -- Performing Test C_msse4_1_COMPILE_WORKS -- Performing Test C_msse4_1_COMPILE_WORKS - Success -- Performing Test CXX_msse4_1_FLAG_ACCEPTED -- Performing Test CXX_msse4_1_FLAG_ACCEPTED - Success -- Performing Test CXX_msse4_1_COMPILE_WORKS -- Performing Test CXX_msse4_1_COMPILE_WORKS - Success -- Enabling SSE4.1 SIMD instructions using CXX flags: -msse4.1 -- Performing Test _callconv___vectorcall -- Performing Test _callconv___vectorcall - Failed -- Performing Test _callconv___regcall -- Performing Test _callconv___regcall - Failed -- Performing Test _callconv_ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported -- Detected build CPU vendor - Intel -- Detected build CPU brand - Intel Core Processor (Haswell) -- Detected build CPU family - 6 -- Detected build CPU model - 60 -- Detected build CPU stepping - 1 -- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello -- Checking for fseeko/ftello - present -- Checking for SIGUSR1 -- Checking for SIGUSR1 - found -- Checking for pipe support -- Checking for system XDR support -- Checking for system XDR support - not present -- Checking for module 'fftw3f' -- Found fftw3f, version 3.3.10 -- Looking for fftwf_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Looking for fftwf_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Looking for fftwf_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Looking for fftwf_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so - not found -- Looking for fftwf_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so - not found -- Looking for fftwf_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Using external FFT library - FFTW3 -- Looking for sgemm_ -- Looking for sgemm_ - not found -- Looking for sgemm_ -- Looking for sgemm_ - found -- Found BLAS: /usr/lib/x86_64-linux-gnu/libblas.so -- Looking for cheev_ -- Looking for cheev_ - not found -- Looking for cheev_ -- Looking for cheev_ - found -- Found LAPACK: /usr/lib/x86_64-linux-gnu/liblapack.so;/usr/lib/x86_64-linux-gnu/libblas.so -- Performing Test HAS_WARNING_EVERYTHING -- Performing Test HAS_WARNING_EVERYTHING - Failed -- Found Python: /usr/bin/python3 (found version "3.13.2") found components: Interpreter -- Performing Test HAVE_NO_DEPRECATED_COPY -- Performing Test HAVE_NO_DEPRECATED_COPY - Success -- Looking for dlopen -- Looking for dlopen - found -- Performing Test HAS_NO_STRINGOP_TRUNCATION -- Performing Test HAS_NO_STRINGOP_TRUNCATION - Success -- Performing Test HAS_WARNING_NO_CAST_FUNCTION_TYPE_STRICT -- Performing Test HAS_WARNING_NO_CAST_FUNCTION_TYPE_STRICT - Success -- Performing Test HAS_NO_UNUSED -- Performing Test HAS_NO_UNUSED - Success -- Performing Test HAS_NO_UNUSED_PARAMETER -- Performing Test HAS_NO_UNUSED_PARAMETER - Success -- Performing Test HAS_NO_MISSING_DECLARATIONS -- Performing Test HAS_NO_MISSING_DECLARATIONS - Success -- Performing Test HAS_NO_NULL_CONVERSIONS -- Performing Test HAS_NO_NULL_CONVERSIONS - Success -- Looking for inttypes.h -- Looking for inttypes.h - found -- Performing Test COMPILER_HAS_HIDDEN_VISIBILITY -- Performing Test COMPILER_HAS_HIDDEN_VISIBILITY - Success -- Performing Test COMPILER_HAS_HIDDEN_INLINE_VISIBILITY -- Performing Test COMPILER_HAS_HIDDEN_INLINE_VISIBILITY - Success -- Performing Test COMPILER_HAS_DEPRECATED_ATTR -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Performing Test HAS_FLTO -- Performing Test HAS_FLTO - Success -- Configuring Python package for gmxapi version 0.4.0 -- Using /build/reproducible-path/gromacs-2025.1/build/mpi/bin/gmx_mpi from build tree. -- Found pybind11: /usr/include (found version "2.13.6") -- Found Python interpreter: /usr/bin/python3 -- Python site-packages directory is /usr/lib/python./site-packages -- Found Doxygen: /usr/bin/doxygen (found version "1.9.8") found components: doxygen dot -- Performing Test HAVE_NO_IMPLICIT_INT_FLOAT_CONVERSION -- Performing Test HAVE_NO_IMPLICIT_INT_FLOAT_CONVERSION - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex -- Configuring done (46.0s) -- Generating done (3.4s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.1/build/mpi (mkdir -p build/mpi-dp; cd build/mpi-dp; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2025.1 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2025.1-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMX_DOUBLE=ON) -- The C compiler identification is GNU 14.2.0 -- The CXX compiler identification is GNU 14.2.0 -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/mpicc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/mpicxx - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found Python3: /usr/bin/python3 (found suitable version "3.13.2", minimum required is "3.9") found components: Interpreter Development Development.Module Development.Embed -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Performing Test CFLAGS_WARN_NO_MISSING_FIELD_INITIALIZERS -- Performing Test CFLAGS_WARN_NO_MISSING_FIELD_INITIALIZERS - Success -- Performing Test CFLAGS_EXCESS_PREC -- Performing Test CFLAGS_EXCESS_PREC - Success -- Performing Test CFLAGS_COPT -- Performing Test CFLAGS_COPT - Success -- Performing Test CFLAGS_NOINLINE -- Performing Test CFLAGS_NOINLINE - Success -- Performing Test CXXFLAGS_WARN_NO_MISSING_FIELD_INITIALIZERS -- Performing Test CXXFLAGS_WARN_NO_MISSING_FIELD_INITIALIZERS - Success -- Performing Test CXXFLAGS_EXCESS_PREC -- Performing Test CXXFLAGS_EXCESS_PREC - Success -- Performing Test CXXFLAGS_COPT -- Performing Test CXXFLAGS_COPT - Success -- Performing Test CXXFLAGS_NOINLINE -- Performing Test CXXFLAGS_NOINLINE - Success -- Looking for include file unistd.h -- Looking for include file unistd.h - found -- Looking for include file pwd.h -- Looking for include file pwd.h - found -- Looking for include file dirent.h -- Looking for include file dirent.h - found -- Looking for include file time.h -- Looking for include file time.h - found -- Looking for include file sys/time.h -- Looking for include file sys/time.h - found -- Looking for include file io.h -- Looking for include file io.h - not found -- Looking for include file sched.h -- Looking for include file sched.h - found -- Looking for include file xmmintrin.h -- Looking for include file xmmintrin.h - found -- Looking for gettimeofday -- Looking for gettimeofday - found -- Looking for sysconf -- Looking for sysconf - found -- Looking for nice -- Looking for nice - found -- Looking for fsync -- Looking for fsync - found -- Looking for _fileno -- Looking for _fileno - not found -- Looking for fileno -- Looking for fileno - found -- Looking for _commit -- Looking for _commit - not found -- Looking for sigaction -- Looking for sigaction - found -- Performing Test HAVE_BUILTIN_CLZ -- Performing Test HAVE_BUILTIN_CLZ - Success -- Performing Test HAVE_BUILTIN_CLZLL -- Performing Test HAVE_BUILTIN_CLZLL - Success -- Looking for clock_gettime in rt -- Looking for clock_gettime in rt - found -- Looking for feenableexcept in m -- Looking for feenableexcept in m - found -- Looking for fedisableexcept in m -- Looking for fedisableexcept in m - found -- Checking for sched.h GNU affinity API -- Performing Test sched_affinity_compile -- Performing Test sched_affinity_compile - Success -- Looking for include file mm_malloc.h -- Looking for include file mm_malloc.h - found -- Looking for include file malloc.h -- Looking for include file malloc.h - found -- Checking for _mm_malloc() -- Checking for _mm_malloc() - supported -- Looking for posix_memalign -- Looking for posix_memalign - found -- Looking for memalign -- Looking for memalign - not found -- MPI is not compatible with thread-MPI. Disabling thread-MPI. -- Found MPI_CXX: /usr/bin/mpicxx (found version "3.1") -- Found MPI: TRUE (found version "3.1") found components: CXX -- GROMACS library will use OpenMPI 5.0.7 -- Performing Test HAS_WARNING_NO_OLD_STYLE_CAST -- Performing Test HAS_WARNING_NO_OLD_STYLE_CAST - Success -- Performing Test HAS_WARNING_NO_CAST_QUAL -- Performing Test HAS_WARNING_NO_CAST_QUAL - Success -- Performing Test HAS_WARNING_NO_SUGGEST_OVERRIDE -- Performing Test HAS_WARNING_NO_SUGGEST_OVERRIDE - Success -- Performing Test HAS_WARNING_NO_SUGGEST_DESTRUCTOR_OVERRIDE -- Performing Test HAS_WARNING_NO_SUGGEST_DESTRUCTOR_OVERRIDE - Success -- Performing Test HAS_WARNING_NO_ZERO_AS_NULL_POINTER_CONSTANT -- Performing Test HAS_WARNING_NO_ZERO_AS_NULL_POINTER_CONSTANT - Success -- Torch not found. Neural network potential support will be disabled. -- Using default binary suffix: "_mpi_d" -- Using default library suffix: "_mpi_d" -- Looking for HWLOC -- Looking for hwloc_topology_init -- Looking for hwloc_topology_init - found -- hwloc version: -- Found HWLOC: /usr/lib/x86_64-linux-gnu/libhwloc.so (found suitable version "2.12.0", minimum required is "1.5") -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Looking for C++ include pthread.h -- Looking for C++ include pthread.h - found -- Performing Test TEST_ATOMICS -- Performing Test TEST_ATOMICS - Success -- Atomic operations found -- Performing Test PTHREAD_SETAFFINITY -- Performing Test PTHREAD_SETAFFINITY - Success -- Found ZLIB: /usr/lib/x86_64-linux-gnu/libz.so (found version "1.3.1") -- Looking for zlibVersion in /usr/lib/x86_64-linux-gnu/libz.so -- Looking for zlibVersion in /usr/lib/x86_64-linux-gnu/libz.so - found -- Performing Test C_msse4_1_FLAG_ACCEPTED -- Performing Test C_msse4_1_FLAG_ACCEPTED - Success -- Performing Test C_msse4_1_COMPILE_WORKS -- Performing Test C_msse4_1_COMPILE_WORKS - Success -- Performing Test CXX_msse4_1_FLAG_ACCEPTED -- Performing Test CXX_msse4_1_FLAG_ACCEPTED - Success -- Performing Test CXX_msse4_1_COMPILE_WORKS -- Performing Test CXX_msse4_1_COMPILE_WORKS - Success -- Enabling SSE4.1 SIMD instructions using CXX flags: -msse4.1 -- Performing Test _callconv___vectorcall -- Performing Test _callconv___vectorcall - Failed -- Performing Test _callconv___regcall -- Performing Test _callconv___regcall - Failed -- Performing Test _callconv_ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported -- Detected build CPU vendor - Intel -- Detected build CPU brand - Intel Core Processor (Haswell) -- Detected build CPU family - 6 -- Detected build CPU model - 60 -- Detected build CPU stepping - 1 -- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello -- Checking for fseeko/ftello - present -- Checking for SIGUSR1 -- Checking for SIGUSR1 - found -- Checking for pipe support -- Checking for system XDR support -- Checking for system XDR support - not present -- Checking for module 'fftw3' -- Found fftw3, version 3.3.10 -- Looking for fftw_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3.so - found -- Looking for fftw_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3.so - found -- Looking for fftw_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3.so - found -- Looking for fftw_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3.so - not found -- Looking for fftw_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3.so - not found -- Looking for fftw_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3.so - found -- Using external FFT library - FFTW3 -- Looking for sgemm_ -- Looking for sgemm_ - not found -- Looking for sgemm_ -- Looking for sgemm_ - found -- Found BLAS: /usr/lib/x86_64-linux-gnu/libblas.so -- Looking for cheev_ -- Looking for cheev_ - not found -- Looking for cheev_ -- Looking for cheev_ - found -- Found LAPACK: /usr/lib/x86_64-linux-gnu/liblapack.so;/usr/lib/x86_64-linux-gnu/libblas.so -- Performing Test HAS_WARNING_EVERYTHING -- Performing Test HAS_WARNING_EVERYTHING - Failed -- Found Python: /usr/bin/python3 (found version "3.13.2") found components: Interpreter -- Performing Test HAVE_NO_DEPRECATED_COPY -- Performing Test HAVE_NO_DEPRECATED_COPY - Success -- Looking for dlopen -- Looking for dlopen - found -- Performing Test HAS_NO_STRINGOP_TRUNCATION -- Performing Test HAS_NO_STRINGOP_TRUNCATION - Success -- Performing Test HAS_WARNING_NO_CAST_FUNCTION_TYPE_STRICT -- Performing Test HAS_WARNING_NO_CAST_FUNCTION_TYPE_STRICT - Success -- Performing Test HAS_NO_UNUSED -- Performing Test HAS_NO_UNUSED - Success -- Performing Test HAS_NO_UNUSED_PARAMETER -- Performing Test HAS_NO_UNUSED_PARAMETER - Success -- Performing Test HAS_NO_MISSING_DECLARATIONS -- Performing Test HAS_NO_MISSING_DECLARATIONS - Success -- Performing Test HAS_NO_NULL_CONVERSIONS -- Performing Test HAS_NO_NULL_CONVERSIONS - Success -- Looking for inttypes.h -- Looking for inttypes.h - found -- Performing Test COMPILER_HAS_HIDDEN_VISIBILITY -- Performing Test COMPILER_HAS_HIDDEN_VISIBILITY - Success -- Performing Test COMPILER_HAS_HIDDEN_INLINE_VISIBILITY -- Performing Test COMPILER_HAS_HIDDEN_INLINE_VISIBILITY - Success -- Performing Test COMPILER_HAS_DEPRECATED_ATTR -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex -- Configuring done (34.8s) -- Generating done (2.5s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.1/build/mpi-dp touch configure-stamp dh_testdir /usr/bin/make -j42 -C build/basic make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/basic/CMakeFiles /build/reproducible-path/gromacs-2025.1/build/basic//CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parser.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/scanner.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_array.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/lmfit/lmmin.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/errhandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_float.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractoption.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/tmpi_malloc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractsection.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_stdio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/atomic.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/basicoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/lock.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/behaviorcollection.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/pthreads.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoption.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/alltoall.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/p2p_protocol.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoptionmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/barrier.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/options.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/p2p_send_recv.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsassigner.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/bcast.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsection.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsvisitor.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/p2p_wait.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/collective.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/timeunitmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/treesupport.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/profile.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/comm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/reduce.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/event.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/mdrun.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/eigensolver.cpp /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/gmx.cpp /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvar.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwlzh.c make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/energyterm.cpp [ 2%] Built target release-version-info cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/nonbonded_bench.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/reduce_fast.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/gmx_arpack.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwt.c cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/legacymodules.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/coder.c cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvar_neuralnetworkcompute.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/gather.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/scatter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/dict.c cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/fixpoint.c cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/group.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/huffman.c cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/tmpi_init.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/huffmem.c [ 2%] Built target internal_rpc_xdr cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/topology.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvaratoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/list.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abmd.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_alb.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/lz77.c cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/merge_sort.c cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/matrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/sparsematrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/type.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/scan.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/numa_malloc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/mtf.c cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/once.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram_reweight_amd.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/rle.c cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/tng_compress.c cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/vals16.c cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/warnmalloc.c cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/widemuldiv.c cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/xtc2.c cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/xtc3.c cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_meta.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_opes.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_restraint.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_alchlambda.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/tng_io.c cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_angles.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_apath.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_combination.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/md5.c cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_distances.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_gpath.cpp [ 2%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_protein.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_rotations.cpp [ 2%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_torchann.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_volmaps.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvardeps.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvargrid.cpp [ 2%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarparams.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarparse.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_io.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_replicas.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 2%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_system.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_tcl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_volmaps.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvars_memstream.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript_commands.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript_commands_bias.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript_commands_colvar.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvartypes.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/nr_jacobi.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 2%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/output.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/transformationcoordinate.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 2%] Built target scanner make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 6%] Built target thread_mpi make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 8%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidesimulationworkload.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/findallgputasks.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/reportgpuusage.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/resourcedivision.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/taskassignment.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/usergpuids.cpp [ 10%] Built target tng_io_obj /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/checkpointhelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -MF CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/compositesimulatorelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -MF CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o.d -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/computeglobalselement.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/constraintelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -MF CMakeFiles/modularsimulator.dir/domdechelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/domdechelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/energydata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/expandedensembleelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/forceelement.cpp.o -MF CMakeFiles/modularsimulator.dir/forceelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/forceelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -MF CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o.d -o CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/modularsimulator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/mttk.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/nosehooverchains.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -MF CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/pullelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -MF CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/referencetemperaturemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/signallers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/simulatoralgorithm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -MF CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o.d -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/statepropagatordata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/topologyholder.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/trajectoryelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 10%] Built target options make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 10%] Built target taskassignment make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 14%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 16%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.1/build/basic/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/baseversion-gen.cpp.cmakein -D VERSION_OUT=utility/baseversion-gen.cpp -D GMX_SOURCE_DOI= -D GMX_RELEASE_HASH= -D GMX_SOURCE_HASH= -P /build/reproducible-path/gromacs-2025.1/cmake/gmxConfigureVersionInfo.cmake cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cmake -E touch utility/baseversion-gen.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/alignedallocator.cpp.o -MF CMakeFiles/libgromacs.dir/utility/alignedallocator.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/alignedallocator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/any.cpp.o -MF CMakeFiles/libgromacs.dir/utility/any.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/any.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/any.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/basenetwork.cpp.o -MF CMakeFiles/libgromacs.dir/utility/basenetwork.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/basenetwork.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/basenetwork.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/baseversion.cpp.o -MF CMakeFiles/libgromacs.dir/utility/baseversion.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/baseversion.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/baseversion.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/binaryinformation.cpp.o -MF CMakeFiles/libgromacs.dir/utility/binaryinformation.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/binaryinformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/binaryinformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/booltype.cpp.o -MF CMakeFiles/libgromacs.dir/utility/booltype.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/booltype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/booltype.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/compare.cpp.o -MF CMakeFiles/libgromacs.dir/utility/compare.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/compare.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/compare.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/coolstuff.cpp.o -MF CMakeFiles/libgromacs.dir/utility/coolstuff.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/coolstuff.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/coolstuff.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/cstringutil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/cstringutil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/cstringutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/datafilefinder.cpp.o -MF CMakeFiles/libgromacs.dir/utility/datafilefinder.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/datafilefinder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/datafilefinder.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o -MF CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/directoryenumerator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -MF CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/errorcodes.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -MF CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/errorformat.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -MF CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/exceptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/fatalerror.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/fileredirector.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -MF CMakeFiles/libgromacs.dir/utility/filestream.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/filestream.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/futil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/futil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/futil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/futil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/gmxassert.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/gmxomp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/hip_version_information.cpp.o -MF CMakeFiles/libgromacs.dir/utility/hip_version_information.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/hip_version_information.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/hip_version_information.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/ikeyvaluetreeerror.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/init.cpp.o -MF CMakeFiles/libgromacs.dir/utility/init.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/init.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/inmemoryserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/int64_to_int.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/keyvaluetree.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/keyvaluetreemdpwriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/keyvaluetreeserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/keyvaluetreetransform.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/logger.cpp.o -MF CMakeFiles/libgromacs.dir/utility/logger.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/logger.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/logger.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -MF CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/loggerbuilder.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o -MF CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/message_string_collector.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/mpiinfo.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o -MF CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/niceheader.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/path.cpp.o -MF CMakeFiles/libgromacs.dir/utility/path.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/path.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/path.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/physicalnodecommunicator.cpp.o -MF CMakeFiles/libgromacs.dir/utility/physicalnodecommunicator.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/physicalnodecommunicator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/pleasecite.cpp.o -MF CMakeFiles/libgromacs.dir/utility/pleasecite.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/pleasecite.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/pleasecite.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o -MF CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/programcontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/smalloc.cpp.o -MF CMakeFiles/libgromacs.dir/utility/smalloc.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/smalloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/smalloc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o -MF CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/strconvert.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/strdb.cpp.o -MF CMakeFiles/libgromacs.dir/utility/strdb.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/strdb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/strdb.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/stringstream.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/stringutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/sycl_version_information.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/sysinfo.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textreader.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/textreader.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/textwriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -MF CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/txtdump.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/atomdata.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/atomdata.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/atomdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_setup.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_setup.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/benchmark/bench_setup.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_system.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_system.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_system.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/benchmark/bench_system.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/exclusionchecker.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/exclusionchecker.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/exclusionchecker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/exclusionchecker.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/freeenergydispatch.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/freeenergydispatch.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/freeenergydispatch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/freeenergydispatch.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/grid.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/grid.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/grid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/grid.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/gridset.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/gridset.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/gridset.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gridset.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernel_common.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernel_common.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernel_common.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernel_common.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kerneldispatch.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kerneldispatch.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kerneldispatch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kerneldispatch.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_gpu_ref.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_gpu_ref.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_gpu_ref.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_1x1.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_1x1.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_1x1.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_4x4.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_4x4.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_4x4.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_prune.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_prune.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_prune.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_prune.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/nbnxm.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/nbnxm.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/nbnxm_geometry.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/nbnxm_geometry.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm_geometry.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_geometry.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/nbnxm_setup.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/nbnxm_setup.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm_setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_setup.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlist.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlist.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlist_simd_kernel.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlist_simd_kernel.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlist_simd_kernel.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlist_tuning.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlist_tuning.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlist_tuning.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_tuning.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlistparams.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlistparams.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlistparams.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlistparams.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlistset.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlistset.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlistset.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlistset.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlistwork.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlistwork.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlistwork.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlistwork.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairsearch.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairsearch.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairsearch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairsearch.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/prunekerneldispatch.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/prunekerneldispatch.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/prunekerneldispatch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/prunekerneldispatch.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/simd_energy_accumulator.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/simd_energy_accumulator.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/simd_energy_accumulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_energy_accumulator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/simd_prune_kernel.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/simd_prune_kernel.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/simd_prune_kernel.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_prune_kernel.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinehelpcontext.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinehelpcontext.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinehelpcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinehelpcontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinehelpmodule.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinehelpmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinehelpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinehelpwriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlineinit.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlineinit.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlineinit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlineinit.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinemodule.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinemodule.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinemodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinemodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinemodulemanager.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinemodulemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlineoptionsmodule.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlineoptionsmodule.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlineoptionsmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlineoptionsmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlineparser.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlineparser.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlineparser.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlineprogramcontext.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlineprogramcontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/filenm.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/filenm.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/filenm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/filenm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/pargs.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/pargs.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/pargs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/pargs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/shellcompletions.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/shellcompletions.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/shellcompletions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/shellcompletions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/viewit.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/viewit.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/viewit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/viewit.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/atomdistribution.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/atomdistribution.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/atomdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/atomdistribution.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/box.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/box.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/box.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/box.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/cellsizes.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/cellsizes.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/cellsizes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/cellsizes.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/collect.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/collect.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/collect.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/collect.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/computemultibodycutoffs.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/computemultibodycutoffs.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/computemultibodycutoffs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/computemultibodycutoffs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/distribute.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/distribute.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/distribute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/distribute.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/dlb.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/dlb.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/dlb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/dlb.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/dlbtiming.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/dlbtiming.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/dlbtiming.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/dlbtiming.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domainpaircomm.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domainpaircomm.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domainpaircomm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domainpaircomm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_constraints.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_constraints.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_constraints.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_network.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_network.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_network.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_network.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_setup.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_setup.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_setup.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_specatomcomm.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_specatomcomm.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_specatomcomm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_specatomcomm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_vsite.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_vsite.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_vsite.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_vsite.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_zones.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_zones.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_zones.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_zones.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/dump.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/dump.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/dump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/dump.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/ga2la.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/ga2la.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/ga2la.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/ga2la.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/gpuhaloexchange_impl.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/gpuhaloexchange_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/gpuhaloexchange_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/gpuhaloexchange_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/haloexchange.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/haloexchange.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/haloexchange.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/haloexchange.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/haloexchangesetup.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/haloexchangesetup.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/haloexchangesetup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/haloexchangesetup.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localatomset.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localatomset.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localatomset.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localatomset.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localatomsetdata.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localatomsetdata.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localatomsetdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localatomsetdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localatomsetmanager.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localatomsetmanager.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localatomsetmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localtopology.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localtopology.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localtopology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localtopology.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localtopologychecker.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localtopologychecker.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localtopologychecker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localtopologychecker.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/makebondedlinks.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/makebondedlinks.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/makebondedlinks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/makebondedlinks.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/mdsetup.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/mdsetup.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/mdsetup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/mdsetup.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/nsgrid.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/nsgrid.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/nsgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/nsgrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/partition.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/partition.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/partition.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/partition.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/redistribute.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/redistribute.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/redistribute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/redistribute.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/reversetopology.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/reversetopology.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/reversetopology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/reversetopology.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/utility.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/utility.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/utility.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/utility.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/3dtransforms.cpp.o -MF CMakeFiles/libgromacs.dir/math/3dtransforms.cpp.o.d -o CMakeFiles/libgromacs.dir/math/3dtransforms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/3dtransforms.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/coordinatetransformation.cpp.o -MF CMakeFiles/libgromacs.dir/math/coordinatetransformation.cpp.o.d -o CMakeFiles/libgromacs.dir/math/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/coordinatetransformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/densityfit.cpp.o -MF CMakeFiles/libgromacs.dir/math/densityfit.cpp.o.d -o CMakeFiles/libgromacs.dir/math/densityfit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/densityfit.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/densityfittingforce.cpp.o -MF CMakeFiles/libgromacs.dir/math/densityfittingforce.cpp.o.d -o CMakeFiles/libgromacs.dir/math/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/densityfittingforce.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/do_fit.cpp.o -MF CMakeFiles/libgromacs.dir/math/do_fit.cpp.o.d -o CMakeFiles/libgromacs.dir/math/do_fit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/do_fit.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/exponentialmovingaverage.cpp.o -MF CMakeFiles/libgromacs.dir/math/exponentialmovingaverage.cpp.o.d -o CMakeFiles/libgromacs.dir/math/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/exponentialmovingaverage.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/functions.cpp.o -MF CMakeFiles/libgromacs.dir/math/functions.cpp.o.d -o CMakeFiles/libgromacs.dir/math/functions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/functions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/gausstransform.cpp.o -MF CMakeFiles/libgromacs.dir/math/gausstransform.cpp.o.d -o CMakeFiles/libgromacs.dir/math/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/gausstransform.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/invertmatrix.cpp.o -MF CMakeFiles/libgromacs.dir/math/invertmatrix.cpp.o.d -o CMakeFiles/libgromacs.dir/math/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/invertmatrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/matrix.cpp.o -MF CMakeFiles/libgromacs.dir/math/matrix.cpp.o.d -o CMakeFiles/libgromacs.dir/math/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/matrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/neldermead.cpp.o -MF CMakeFiles/libgromacs.dir/math/neldermead.cpp.o.d -o CMakeFiles/libgromacs.dir/math/neldermead.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/neldermead.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/nrjac.cpp.o -MF CMakeFiles/libgromacs.dir/math/nrjac.cpp.o.d -o CMakeFiles/libgromacs.dir/math/nrjac.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/nrjac.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/optimization.cpp.o -MF CMakeFiles/libgromacs.dir/math/optimization.cpp.o.d -o CMakeFiles/libgromacs.dir/math/optimization.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/optimization.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/utilities.cpp.o -MF CMakeFiles/libgromacs.dir/math/utilities.cpp.o.d -o CMakeFiles/libgromacs.dir/math/utilities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/utilities.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/veccompare.cpp.o -MF CMakeFiles/libgromacs.dir/math/veccompare.cpp.o.d -o CMakeFiles/libgromacs.dir/math/veccompare.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/veccompare.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/vecdump.cpp.o -MF CMakeFiles/libgromacs.dir/math/vecdump.cpp.o.d -o CMakeFiles/libgromacs.dir/math/vecdump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/vecdump.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/awh_history.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/awh_history.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/awh_history.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/awh_history.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/checkpointdata.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/checkpointdata.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/commrec.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/commrec.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/commrec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/commrec.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/df_history.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/df_history.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/df_history.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/df_history.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/energyhistory.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/energyhistory.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/energyhistory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/energyhistory.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/forcebuffers.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/forcebuffers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/forcebuffers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/group.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/group.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/group.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/group.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/iforceprovider.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/iforceprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/iforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/iforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/inputrec.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/inputrec.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/inputrec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/inputrec.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/interaction_const.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/interaction_const.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/interaction_const.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/interaction_const.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/md_enums.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/md_enums.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/md_enums.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/md_enums.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/multipletimestepping.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/multipletimestepping.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/multipletimestepping.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/observableshistory.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/observableshistory.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/observableshistory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/observableshistory.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/observablesreducer.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/observablesreducer.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/observablesreducer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/observablesreducer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/state.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/state.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/state.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/state.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/threaded_force_buffer.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/threaded_force_buffer.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/threaded_force_buffer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/threaded_force_buffer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/helpformat.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/helpformat.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/helpformat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/helpformat.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/helpmanager.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/helpmanager.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/helpmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/helptopic.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/helptopic.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/helptopic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/helptopic.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/helpwritercontext.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/helpwritercontext.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/helpwritercontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/rstparser.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/rstparser.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/rstparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/rstparser.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/boxutilities.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/boxutilities.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/boxutilities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/boxutilities.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/com.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/com.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/com.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/com.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/mshift.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/mshift.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/mshift.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/pbc.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/pbc.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/pbc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/pbc_simd.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/pbc_simd.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/pbc_simd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbc_simd.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/pbcenums.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/pbcenums.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbcenums.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/pbcmethods.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/pbcmethods.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/pbcmethods.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbcmethods.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/rmpbc.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/rmpbc.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/rmpbc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/rmpbc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/random/seed.cpp.o -MF CMakeFiles/libgromacs.dir/random/seed.cpp.o.d -o CMakeFiles/libgromacs.dir/random/seed.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/seed.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/random/tabulatednormaldistribution.cpp.o -MF CMakeFiles/libgromacs.dir/random/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/libgromacs.dir/random/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tabulatednormaldistribution.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/restraint/manager.cpp.o -MF CMakeFiles/libgromacs.dir/restraint/manager.cpp.o.d -o CMakeFiles/libgromacs.dir/restraint/manager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/manager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/restraint/restraintmdmodule.cpp.o -MF CMakeFiles/libgromacs.dir/restraint/restraintmdmodule.cpp.o.d -o CMakeFiles/libgromacs.dir/restraint/restraintmdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/restraintmdmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tables/cubicsplinetable.cpp.o -MF CMakeFiles/libgromacs.dir/tables/cubicsplinetable.cpp.o.d -o CMakeFiles/libgromacs.dir/tables/cubicsplinetable.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/cubicsplinetable.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tables/forcetable.cpp.o -MF CMakeFiles/libgromacs.dir/tables/forcetable.cpp.o.d -o CMakeFiles/libgromacs.dir/tables/forcetable.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/forcetable.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tables/quadraticsplinetable.cpp.o -MF CMakeFiles/libgromacs.dir/tables/quadraticsplinetable.cpp.o.d -o CMakeFiles/libgromacs.dir/tables/quadraticsplinetable.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/quadraticsplinetable.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tables/splineutil.cpp.o -MF CMakeFiles/libgromacs.dir/tables/splineutil.cpp.o.d -o CMakeFiles/libgromacs.dir/tables/splineutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/splineutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/timing/cyclecounter.cpp.o -MF CMakeFiles/libgromacs.dir/timing/cyclecounter.cpp.o.d -o CMakeFiles/libgromacs.dir/timing/cyclecounter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/cyclecounter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/timing/wallcycle.cpp.o -MF CMakeFiles/libgromacs.dir/timing/wallcycle.cpp.o.d -o CMakeFiles/libgromacs.dir/timing/wallcycle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/wallcycle.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/timing/walltime_accounting.cpp.o -MF CMakeFiles/libgromacs.dir/timing/walltime_accounting.cpp.o.d -o CMakeFiles/libgromacs.dir/timing/walltime_accounting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/walltime_accounting.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/atomprop.cpp.o -MF CMakeFiles/libgromacs.dir/topology/atomprop.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/atomprop.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/atomprop.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/atoms.cpp.o -MF CMakeFiles/libgromacs.dir/topology/atoms.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/atoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/atoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/atomsbuilder.cpp.o -MF CMakeFiles/libgromacs.dir/topology/atomsbuilder.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/atomsbuilder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/atomsbuilder.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/block.cpp.o -MF CMakeFiles/libgromacs.dir/topology/block.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/block.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/block.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/exclusionblocks.cpp.o -MF CMakeFiles/libgromacs.dir/topology/exclusionblocks.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/exclusionblocks.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/forcefieldparameters.cpp.o -MF CMakeFiles/libgromacs.dir/topology/forcefieldparameters.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/forcefieldparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/forcefieldparameters.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/idef.cpp.o -MF CMakeFiles/libgromacs.dir/topology/idef.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/idef.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/idef.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/ifunc.cpp.o -MF CMakeFiles/libgromacs.dir/topology/ifunc.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/ifunc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/index.cpp.o -MF CMakeFiles/libgromacs.dir/topology/index.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/index.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/index.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/invblock.cpp.o -MF CMakeFiles/libgromacs.dir/topology/invblock.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/invblock.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/invblock.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/mtop_atomloops.cpp.o -MF CMakeFiles/libgromacs.dir/topology/mtop_atomloops.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/mtop_atomloops.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/mtop_atomloops.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/mtop_util.cpp.o -MF CMakeFiles/libgromacs.dir/topology/mtop_util.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/mtop_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/mtop_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/residuetypes.cpp.o -MF CMakeFiles/libgromacs.dir/topology/residuetypes.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/residuetypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/residuetypes.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/symtab.cpp.o -MF CMakeFiles/libgromacs.dir/topology/symtab.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/symtab.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/symtab.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/topology.cpp.o -MF CMakeFiles/libgromacs.dir/topology/topology.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/topology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/topology.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/topsort.cpp.o -MF CMakeFiles/libgromacs.dir/topology/topsort.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/topsort.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/topsort.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectory/energyframe.cpp.o -MF CMakeFiles/libgromacs.dir/trajectory/energyframe.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectory/energyframe.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectory/energyframe.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectory/trajectoryframe.cpp.o -MF CMakeFiles/libgromacs.dir/trajectory/trajectoryframe.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectory/trajectoryframe.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectory/trajectoryframe.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/swap/swapcoords.cpp.o -MF CMakeFiles/libgromacs.dir/swap/swapcoords.cpp.o.d -o CMakeFiles/libgromacs.dir/swap/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/swap/swapcoords.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/essentialdynamics/edsam.cpp.o -MF CMakeFiles/libgromacs.dir/essentialdynamics/edsam.cpp.o.d -o CMakeFiles/libgromacs.dir/essentialdynamics/edsam.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/essentialdynamics/edsam.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/imd/imd.cpp.o -MF CMakeFiles/libgromacs.dir/imd/imd.cpp.o.d -o CMakeFiles/libgromacs.dir/imd/imd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/imd/imd.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/imd/imdsocket.cpp.o -MF CMakeFiles/libgromacs.dir/imd/imdsocket.cpp.o.d -o CMakeFiles/libgromacs.dir/imd/imdsocket.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/imd/imdsocket.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mimic/communicator_stub.cpp.o -MF CMakeFiles/libgromacs.dir/mimic/communicator_stub.cpp.o.d -o CMakeFiles/libgromacs.dir/mimic/communicator_stub.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mimic/communicator_stub.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mimic/utilities.cpp.o -MF CMakeFiles/libgromacs.dir/mimic/utilities.cpp.o.d -o CMakeFiles/libgromacs.dir/mimic/utilities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mimic/utilities.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/anadih.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/anadih.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/anadih.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/anadih.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/angle_correction.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/angle_correction.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/angle_correction.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/angle_correction.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/binsearch.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/binsearch.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/binsearch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/binsearch.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/cluster_methods.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/cluster_methods.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/cluster_methods.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/cluster_methods.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/cmat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/cmat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/cmat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/cmat.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/dens_filter.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/dens_filter.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/dens_filter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/dens_filter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/dlist.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/dlist.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/dlist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/dlist.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/eigio.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/eigio.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/eigio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/eigio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/fitahx.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/fitahx.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/fitahx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/fitahx.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_anaeig.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_anaeig.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_anaeig.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_anaeig.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_analyze.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_analyze.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_analyze.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_analyze.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_angle.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_angle.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_angle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_angle.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_awh.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_awh.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_awh.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_awh.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_bar.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_bar.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_bar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_bar.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_bundle.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_bundle.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_bundle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_bundle.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_chi.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_chi.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_chi.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_cluster.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_cluster.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_cluster.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_cluster.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_clustsize.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_clustsize.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_clustsize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_clustsize.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_confrms.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_confrms.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_confrms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_confrms.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_covar.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_current.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_density.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_densmap.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_densorder.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_densorder.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_densorder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_densorder.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dielectric.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_dielectric.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_dielectric.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_dielectric.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dipoles.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_dipoles.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_dipoles.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_dipoles.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_disre.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_disre.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_disre.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_disre.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dos.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_dos.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_dos.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_dos.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dyecoupl.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_dyecoupl.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_dyecoupl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_dyecoupl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_enemat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_enemat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_enemat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_enemat.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_energy.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_energy.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_energy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_energy.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_filter.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_filter.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_filter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_filter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_gyrate.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_gyrate.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_gyrate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_h2order.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_h2order.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_h2order.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_h2order.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_hbond.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_hbond.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_hbond.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_hbond.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_helix.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_helix.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_helix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_helix.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_helixorient.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_helixorient.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_helixorient.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_helixorient.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_hydorder.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_hydorder.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_hydorder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_hydorder.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_lie.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_lie.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_lie.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_lie.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_make_edi.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_make_edi.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_make_edi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_make_edi.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_mdmat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_mdmat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_mdmat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_mdmat.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_mindist.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_mindist.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_mindist.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmeig.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmeig.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmeig.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_nmeig.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmens.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmens.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmens.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_nmens.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmr.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmr.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_nmr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmtraj.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmtraj.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmtraj.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_nmtraj.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_order.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_order.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_order.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_order.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_polystat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_polystat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_polystat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_polystat.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_potential.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_potential.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_potential.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_potential.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_principal.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_principal.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_principal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_principal.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rama.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rama.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rama.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rama.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rms.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rms.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rms.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rmsdist.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rmsdist.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rmsdist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rmsdist.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rmsf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rmsf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rmsf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rmsf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rotacf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rotacf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rotacf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rotacf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rotmat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rotmat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rotmat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rotmat.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_saltbr.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_saltbr.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_saltbr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_saltbr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_sans.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_sans.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_sans.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_sans.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_saxs.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_saxs.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_saxs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_saxs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_sham.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_sham.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_sham.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_sham.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_sigeps.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_sigeps.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_sigeps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_sigeps.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_sorient.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_sorient.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_sorient.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_sorient.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_spatial.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_spatial.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_spatial.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_spatial.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_spol.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_spol.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_spol.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_spol.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_tcaf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_tcaf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_tcaf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_tcaf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_traj.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_traj.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_traj.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_trjorder.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_trjorder.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_trjorder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_trjorder.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_vanhove.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_vanhove.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_vanhove.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_vanhove.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_velacc.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_velacc.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_velacc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_velacc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_wham.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_wham.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_wham.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_wheel.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_wheel.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_wheel.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wheel.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_xpm2ps.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_xpm2ps.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_xpm2ps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_xpm2ps.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/hxprops.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/hxprops.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/hxprops.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/hxprops.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/nrama.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/nrama.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/nrama.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/nrama.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/nsfactor.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/nsfactor.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/nsfactor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/nsfactor.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/powerspect.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/powerspect.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/powerspect.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/powerspect.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/pp2shift.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/pp2shift.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/pp2shift.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/pp2shift.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/princ.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/princ.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/princ.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/princ.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/sfactor.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/sfactor.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/sfactor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/sfactor.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/thermochemistry.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/thermochemistry.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/thermochemistry.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/thermochemistry.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/add_par.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/add_par.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/add_par.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/add_par.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/calch.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/calch.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/calch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/calch.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/convparm.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/convparm.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/convparm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/convparm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/editconf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/editconf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/editconf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/fflibutil.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/fflibutil.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/fflibutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/fflibutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gen_ad.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gen_ad.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gen_ad.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gen_ad.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gen_maxwell_velocities.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gen_maxwell_velocities.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gen_vsite.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gen_vsite.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gen_vsite.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gen_vsite.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/genconf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/genconf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/genconf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/genconf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/genhydro.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/genhydro.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/genhydro.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/genhydro.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/genion.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/genion.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/genion.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/genion.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/genrestr.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/genrestr.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/genrestr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/genrestr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gmxcpp.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gmxcpp.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gmxcpp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gmxcpp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_atomtype.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_atomtype.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gpp_atomtype.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_bond_atomtype.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gpp_bond_atomtype.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_nextnb.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_nextnb.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_nextnb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gpp_nextnb.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/grompp.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/grompp.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/grompp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/grompp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/h_db.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/h_db.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/h_db.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/h_db.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/hackblock.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/hackblock.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/hackblock.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/hackblock.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/hizzie.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/hizzie.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/hizzie.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/hizzie.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/insert_molecules.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/insert_molecules.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/insert_molecules.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/makeexclusiondistances.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/makeexclusiondistances.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/makeexclusiondistances.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/makeexclusiondistances.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/massrepartitioning.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/massrepartitioning.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/massrepartitioning.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/nm2type.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/nm2type.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/nm2type.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/nm2type.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2gmx.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2gmx.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2top.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2top.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2top.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2top.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/pgutil.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/pgutil.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/pgutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pgutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/readir.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/readir.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/readir.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/readir.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/readpull.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/readpull.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/readpull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/readpull.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/readrot.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/readrot.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/readrot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/readrot.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/resall.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/resall.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/resall.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/resall.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/solvate.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/solvate.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/solvate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/solvate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/specbond.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/specbond.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/specbond.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/specbond.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/ter_db.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/ter_db.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/ter_db.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/ter_db.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/tomorse.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/tomorse.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/tomorse.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tomorse.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/topdirs.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/topdirs.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/topdirs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/topdirs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/topio.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/topio.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/topio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/topio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/toppush.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/toppush.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/toppush.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/toppush.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/topshake.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/topshake.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/topshake.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/topshake.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/toputil.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/toputil.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/toputil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/toputil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/vsite_parm.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/vsite_parm.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/vsite_parm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/vsite_parm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/x2top.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/x2top.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/x2top.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/x2top.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/xlate.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/xlate.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/xlate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/xlate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/autocorr.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/autocorr.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/autocorr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/autocorr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/crosscorr.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/crosscorr.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/crosscorr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/crosscorr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/expfit.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/expfit.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/expfit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/expfit.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/gmx_lmcurve.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/gmx_lmcurve.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/gmx_lmcurve.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/gmx_lmcurve.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/integrate.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/integrate.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/integrate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/integrate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/manyautocorrelation.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/manyautocorrelation.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/manyautocorrelation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/manyautocorrelation.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/polynomials.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/polynomials.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/polynomials.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/polynomials.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/statistics/statistics.cpp.o -MF CMakeFiles/libgromacs.dir/statistics/statistics.cpp.o.d -o CMakeFiles/libgromacs.dir/statistics/statistics.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/statistics/statistics.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/abstractdata.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/abstractdata.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/abstractdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/abstractdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/analysisdata.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/analysisdata.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/analysisdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/arraydata.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/arraydata.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/arraydata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/arraydata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/dataframe.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/dataframe.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/dataframe.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/dataframe.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/datamodule.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/datamodule.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/datamodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/datamodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/datamodulemanager.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/datamodulemanager.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/datamodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/datamodulemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/dataproxy.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/dataproxy.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/dataproxy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/dataproxy.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/datastorage.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/datastorage.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/datastorage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/datastorage.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/average.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/average.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/average.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/average.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/displacement.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/displacement.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/displacement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/displacement.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/frameaverager.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/frameaverager.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/frameaverager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/frameaverager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/histogram.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/histogram.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/histogram.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/lifetime.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/lifetime.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/lifetime.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/plot.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/plot.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/plot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/plot.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/coordinatefile.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/coordinatefile.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/coordinatefile.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/coordinatefile.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/frameconverters/register.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/frameconverters/register.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/frameconverters/register.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/frameconverters/register.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadaptercontainer.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadaptercontainer.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadaptercontainer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/outputselector.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/outputselector.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/outputselector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/outputselector.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setatoms.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setatoms.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setatoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setatoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setforces.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setforces.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setforces.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setforces.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setprecision.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setprecision.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setprecision.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setprecision.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setstarttime.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setstarttime.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setstarttime.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/settimestep.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/settimestep.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/settimestep.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/settimestep.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setvelocities.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setvelocities.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setvelocities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setvelocities.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/requirements.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/requirements.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/requirements.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/analysismodule.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/analysismodule.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/analysismodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/analysismodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/analysissettings.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/analysissettings.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/analysissettings.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/analysissettings.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/cmdlinerunner.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/cmdlinerunner.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/cmdlinerunner.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/angle.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/angle.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/angle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/angle.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/convert_trj.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/convert_trj.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/convert_trj.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/distance.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/distance.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/distance.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/distance.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/dssp.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/dssp.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/dssp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/dssp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/extract_cluster.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/extract_cluster.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/extract_cluster.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/freevolume.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/freevolume.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/freevolume.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/freevolume.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/gyrate.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/gyrate.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/gyrate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/hbond.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/hbond.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/hbond.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/hbond.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/isotope.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/isotope.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/isotope.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/isotope.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/msd.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/msd.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/msd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/msd.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/pairdist.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/pairdist.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/pairdist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/pairdist.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/rdf.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/rdf.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/rdf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/rdf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/sasa.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/sasa.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/sasa.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/sasa.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-sans.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-sans.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-sans.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scattering-debye-sans.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-saxs.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-saxs.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-saxs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scattering-debye-saxs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scattering-debye.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scattering.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scatteringfactors.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scatteringfactors.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scatteringfactors.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scatteringfactors.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/select.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/select.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/select.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/select.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/surfacearea.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/surfacearea.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/surfacearea.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/surfacearea.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/trajectory.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/trajectory.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/trajectory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/trajectory.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/runnercommon.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/runnercommon.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/runnercommon.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/runnercommon.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/topologyinformation.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/topologyinformation.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/topologyinformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/check.cpp.o -MF CMakeFiles/libgromacs.dir/tools/check.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/check.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/check.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/convert_tpr.cpp.o -MF CMakeFiles/libgromacs.dir/tools/convert_tpr.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/convert_tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/convert_tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/dump.cpp.o -MF CMakeFiles/libgromacs.dir/tools/dump.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/dump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/dump.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/eneconv.cpp.o -MF CMakeFiles/libgromacs.dir/tools/eneconv.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/eneconv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/eneconv.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/make_ndx.cpp.o -MF CMakeFiles/libgromacs.dir/tools/make_ndx.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/make_ndx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/make_ndx.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/mk_angndx.cpp.o -MF CMakeFiles/libgromacs.dir/tools/mk_angndx.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/mk_angndx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/mk_angndx.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/pme_error.cpp.o -MF CMakeFiles/libgromacs.dir/tools/pme_error.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/pme_error.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/pme_error.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/report_methods.cpp.o -MF CMakeFiles/libgromacs.dir/tools/report_methods.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/report_methods.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/report_methods.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/trjcat.cpp.o -MF CMakeFiles/libgromacs.dir/tools/trjcat.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/trjcat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/trjcat.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/trjconv.cpp.o -MF CMakeFiles/libgromacs.dir/tools/trjconv.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/trjconv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/trjconv.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/tune_pme.cpp.o -MF CMakeFiles/libgromacs.dir/tools/tune_pme.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/tune_pme.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tune_pme.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/conformation_utilities.cpp.o -MF CMakeFiles/libgromacs.dir/gmxlib/conformation_utilities.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxlib/conformation_utilities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/conformation_utilities.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/network.cpp.o -MF CMakeFiles/libgromacs.dir/gmxlib/network.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxlib/network.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/network.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nrnb.cpp.o -MF CMakeFiles/libgromacs.dir/gmxlib/nrnb.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxlib/nrnb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nrnb.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_free_energy.cpp.o -MF CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_free_energy.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/boxdeformation.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/boxdeformation.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/boxdeformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/broadcaststructs.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/broadcaststructs.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/broadcaststructs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/broadcaststructs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/calc_verletbuf.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/calc_verletbuf.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/calc_verletbuf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/calcmu.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/calcmu.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/calcmu.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/calcmu.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/calcvir.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/calcvir.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/calcvir.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/calcvir.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/checkpointhandler.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/checkpointhandler.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/checkpointhandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/checkpointhandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/compute_io.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/compute_io.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/compute_io.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/compute_io.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/constr.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/constr.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/constr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/constr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/constraint_gpu_helpers.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/constraint_gpu_helpers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/constraint_gpu_helpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/constraint_gpu_helpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/constraintrange.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/constraintrange.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/constraintrange.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/constraintrange.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/coupling.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/coupling.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/coupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/coupling.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/dispersioncorrection.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/dispersioncorrection.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/dispersioncorrection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/dispersioncorrection.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/ebin.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/ebin.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/ebin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/ebin.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/enerdata_utils.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/enerdata_utils.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/enerdata_utils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/enerdata_utils.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/energydrifttracker.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/energydrifttracker.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energydrifttracker.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/energyoutput.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/energyoutput.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energyoutput.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/expanded.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/expanded.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/expanded.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/expanded.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/expanded_internal.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/expanded_internal.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/expanded_internal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/expanded_internal.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/force.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/force.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/force.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/force.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/forcerec.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/forcerec.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/forcerec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/forcerec.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/freeenergyparameters.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/freeenergyparameters.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/freeenergyparameters.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/gmx_omp_nthreads.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/gmx_omp_nthreads.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/gmx_omp_nthreads.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/gmx_omp_nthreads.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/gpuforcereduction_impl_stubs.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/gpuforcereduction_impl_stubs.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/gpuforcereduction_impl_stubs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/gpuforcereduction_impl_stubs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/groupcoord.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/groupcoord.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/groupcoord.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/groupcoord.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/lincs.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/lincs.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/lincs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/lincs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/md_support.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/md_support.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/md_support.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/md_support.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/mdatoms.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/mdatoms.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/mdatoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/mdatoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/mdebin_bar.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/mdebin_bar.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/mdebin_bar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/mdebin_bar.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/mdgraph_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/mdgraph_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/mdgraph_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/mdgraph_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/mdoutf.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/mdoutf.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/mdoutf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/mdoutf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/membed.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/membed.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/membed.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/membed.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/perf_est.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/perf_est.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/perf_est.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/perf_est.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/rbin.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/rbin.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/rbin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/rbin.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/resethandler.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/resethandler.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/resethandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/resethandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/rf_util.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/rf_util.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/rf_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/rf_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/settle.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/settle.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/settle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/settle.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/shake.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/shake.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/shake.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/shake.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/sighandler.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/sighandler.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/sighandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sighandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/sim_util.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/sim_util.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/sim_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/simulationsignal.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/simulationsignal.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/simulationsignal.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/splitter.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/splitter.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/splitter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/splitter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/stat.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/stat.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/stat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/stat.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/stophandler.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/stophandler.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/stophandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/stophandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/tgroup.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/tgroup.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/tgroup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tgroup.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/trajectory_writing.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/trajectory_writing.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/trajectory_writing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/trajectory_writing.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/update.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/update.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/update.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/update_constrain_gpu_impl_stubs.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/update_constrain_gpu_impl_stubs.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/update_constrain_gpu_impl_stubs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update_constrain_gpu_impl_stubs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/update_vv.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/update_vv.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/update_vv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update_vv.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/updategroups.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/updategroups.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/updategroups.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/updategroups.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/updategroupscog.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/updategroupscog.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/updategroupscog.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/vcm.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/vcm.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/vcm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/vcm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/vsite.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/vsite.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/vsite.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/vsite.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/wall.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/wall.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/wall.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/wall.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/wholemoleculetransform.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/wholemoleculetransform.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/wholemoleculetransform.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/electricfield.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/electricfield.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/electricfield.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/electricfield.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/awh.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/awh.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/awh.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/awh.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/bias.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/bias.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/bias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/bias.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biasgrid.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biasgrid.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasgrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biasparams.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biasparams.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biasparams.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasparams.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biassharing.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biassharing.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biassharing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biassharing.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biasstate.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biasstate.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biasstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biaswriter.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biaswriter.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biaswriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biaswriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/coordstate.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/coordstate.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/coordstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/coordstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/correlationgrid.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/correlationgrid.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/correlationgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/correlationgrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/correlationhistory.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/correlationhistory.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/correlationhistory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/correlationhistory.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/correlationtensor.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/correlationtensor.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/correlationtensor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/correlationtensor.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/histogramsize.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/histogramsize.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/histogramsize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/histogramsize.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/pointstate.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/pointstate.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/pointstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/pointstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/read_params.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/read_params.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/read_params.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/read_params.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfitting.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfitting.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfitting.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingamplitudelookup.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingforceprovider.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingforceprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoutputprovider.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoutputprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoutputprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingoutputprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingparameters.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingparameters.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingparameters.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmminputgenerator.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmminputgenerator.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmminputgenerator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmtopologypreprocessor.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmtopologypreprocessor.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmtopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmmtopologypreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmoptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmmoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmm.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmm.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmforceprovider_stub.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmforceprovider_stub.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmforceprovider_stub.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmmforceprovider_stub.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsMDModule.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsMDModule.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsMDModule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarsMDModule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsoptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarsoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarspreprocessor.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarspreprocessor.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarspreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarssimulationsparameters.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarssimulationsparameters.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarssimulationsparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarssimulationsparameters.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsforceprovider.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsforceprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarsforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarproxygromacs.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarproxygromacs.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarproxygromacs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarproxygromacs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedforceprovider.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedforceprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/plumedforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedOptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedOptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/plumedOptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedMDModule.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedMDModule.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedMDModule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/plumedMDModule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotoptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpot.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpot.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpot.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpottopologypreprocessor.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpottopologypreprocessor.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpottopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpottopologypreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotforceprovider_stub.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotforceprovider_stub.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotforceprovider_stub.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotforceprovider_stub.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/bonded.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/bonded.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/bonded.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/bonded.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/disre.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/disre.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/disre.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/disre.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/listed_forces_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/listed_forces_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/listed_forces_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/listed_forces.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/listed_forces.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/listed_forces.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/listed_internal.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/listed_internal.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/listed_internal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_internal.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/manage_threading.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/manage_threading.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/manage_threading.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/manage_threading.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/orires.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/orires.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/orires.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/orires.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/pairs.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/pairs.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/pairs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/pairs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/position_restraints.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/position_restraints.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/position_restraints.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/restcbt.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/restcbt.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/restcbt.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/restcbt.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/calculate_spline_moduli.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/calculate_spline_moduli.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/calculate_spline_moduli.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/calculate_spline_moduli.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/ewald.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/ewald.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/ewald.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/ewald.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/ewald_utils.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/ewald_utils.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/ewald_utils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/ewald_utils.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/long_range_correction.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/long_range_correction.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/long_range_correction.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/long_range_correction.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_gather.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_gather.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_gather.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gather.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_grid.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_grid.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_grid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_grid.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_load_balancing.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_load_balancing.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_load_balancing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_load_balancing.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_only.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_only.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_only.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_only.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_pp.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_pp.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_pp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_redistribute.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_redistribute.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_redistribute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_redistribute.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_solve.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_solve.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_solve.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_solve.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_spline_work.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_spline_work.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_spline_work.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_spline_work.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_spread.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_spread.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_spread.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_spread.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_gpu_program.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_gpu_program.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_gpu_program.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_pp_comm_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_pp_comm_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_pp_comm_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_comm_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_coordinate_receiver_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_coordinate_receiver_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_coordinate_receiver_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_coordinate_receiver_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_force_sender_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_force_sender_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_force_sender_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_force_sender_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_gpu_program_impl.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_gpu_program_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_gpu_program_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/calcgrid.cpp.o -MF CMakeFiles/libgromacs.dir/fft/calcgrid.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/calcgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/calcgrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/fft.cpp.o -MF CMakeFiles/libgromacs.dir/fft/fft.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/fft.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/fft.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/fft5d.cpp.o -MF CMakeFiles/libgromacs.dir/fft/fft5d.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/fft5d.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/fft5d.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/parallel_3dfft.cpp.o -MF CMakeFiles/libgromacs.dir/fft/parallel_3dfft.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/parallel_3dfft.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/parallel_3dfft.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/fft_fftw3.cpp.o -MF CMakeFiles/libgromacs.dir/fft/fft_fftw3.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/fft_fftw3.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/fft_fftw3.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/clfftinitializer.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/clfftinitializer.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/clfftinitializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/device_stream_manager.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/device_stream_manager.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/device_stream_manager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/device_stream_manager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpu_utils.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/gpueventsynchronizer_helpers.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/gpueventsynchronizer_helpers.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/gpueventsynchronizer_helpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer_helpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/hostallocator.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/hostallocator.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/hostallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hostallocator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/nvshmem_utils.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/nvshmem_utils.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/nvshmem_utils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/nvshmem_utils.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/device_context.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/device_context.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/device_context.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/device_context.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/device_stream.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/device_stream.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/device_stream.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/device_stream.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils_impl.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpu_utils_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/pmalloc.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/pmalloc.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/pmalloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/pmalloc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/cpuinfo.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/cpuinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/cpuinfo.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/cpuinfo.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/detecthardware.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/detecthardware.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/detecthardware.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/detecthardware.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/device_management_common.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/device_management_common.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/device_management_common.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_management_common.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/hardwaretopology.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/hardwaretopology.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/hardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/hardwaretopology.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/printhardware.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/printhardware.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/printhardware.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/printhardware.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/identifyavx512fmaunits.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/identifyavx512fmaunits.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/identifyavx512fmaunits.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/identifyavx512fmaunits.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/simd_support.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/simd_support.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/simd_support.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/simd_support.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/device_management.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/device_management.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/device_management.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_management.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/legacymdrunoptions.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/legacymdrunoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/legacymdrunoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/legacysimulator.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/legacysimulator.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/legacysimulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacysimulator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/md.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/md.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/md.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/md.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/mdmodules.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/mdmodules.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/mdmodules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/mdmodules.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/membedholder.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/membedholder.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/membedholder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/membedholder.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/mimic.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/mimic.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/mimic.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/minimize.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/minimize.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/minimize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/minimize.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/replicaexchange.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/replicaexchange.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/replicaexchange.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/rerun.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/rerun.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/rerun.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/rerun.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/runner.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/runner.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/runner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/runner.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/shellfc.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/shellfc.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/shellfc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/shellfc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/simulationcontext.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/simulationcontext.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/simulationcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationcontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/simulationinput.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/simulationinput.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/simulationinput.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinput.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/simulationinputhandle.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/simulationinputhandle.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/simulationinputhandle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinputhandle.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/simulatorbuilder.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/simulatorbuilder.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/simulatorbuilder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/tpi.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/tpi.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/tpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/tpi.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/freeenergy.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/freeenergy.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/freeenergy.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/handlerestart.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/logging.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/mdmodulesnotifiers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/printtime.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/threadaffinity.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/state_propagator_data_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -MF CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -c /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/baseversion-gen.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/confio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/confio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/confio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/confio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/enxio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/enxio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/enxio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/enxio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/espio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/espio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/espio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/espio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/filetypes.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/filetypes.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/filetypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/filetypes.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/g96io.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/g96io.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/g96io.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/g96io.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/gmxfio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/gmxfio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/gmxfio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/gmxfio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/gmxfio_xdr.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/gmxfio_xdr.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/gmxfio_xdr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/gmxfio_xdr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/groio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/groio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/groio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/groio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/h5md.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/h5md.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/h5md.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/h5md_guard.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/h5md_guard.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/h5md_guard.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md_guard.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/h5md_low_level_util.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/h5md_low_level_util.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/h5md_low_level_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md_low_level_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/libxdrf.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/libxdrf.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/libxdrf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/libxdrf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/matio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/matio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/matio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/matio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/md5.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/md5.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/md5.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/md5.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/mrcdensitymap.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/mrcdensitymap.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/mrcdensitymap.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/mrcdensitymapheader.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/mrcdensitymapheader.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/mrcdensitymapheader.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/mrcserializer.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/mrcserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/mrcserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/mtxio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/mtxio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/mtxio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/mtxio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/oenv.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/oenv.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/oenv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/oenv.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/pdbio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/pdbio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/pdbio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/pdbio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/readinp.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/readinp.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/readinp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/readinp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/timecontrol.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/timecontrol.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/timecontrol.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/tngio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/tngio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/tngio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tngio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/tpxio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/tpxio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/tpxio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tpxio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/trrio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/trrio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/trrio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/trrio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/trxio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/trxio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/trxio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/trxio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/warninp.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/warninp.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/warninp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/writeps.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/writeps.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/writeps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/writeps.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/xdrd.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/xtcio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/xtcio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/xtcio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/xtcio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/xvgr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o -MF CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/centerofmass.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/compiler.cpp.o -MF CMakeFiles/libgromacs.dir/selection/compiler.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/compiler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/compiler.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -MF CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o -MF CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/indexutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/mempool.cpp.o -MF CMakeFiles/libgromacs.dir/selection/mempool.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/mempool.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/mempool.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o -MF CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/nbsearch.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/params.cpp.o -MF CMakeFiles/libgromacs.dir/selection/params.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/params.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/params.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/parsetree.cpp.o -MF CMakeFiles/libgromacs.dir/selection/parsetree.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/parsetree.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parsetree.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/poscalc.cpp.o -MF CMakeFiles/libgromacs.dir/selection/poscalc.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/poscalc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/poscalc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/position.cpp.o -MF CMakeFiles/libgromacs.dir/selection/position.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/position.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/position.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/scanner_internal.cpp.o -MF CMakeFiles/libgromacs.dir/selection/scanner_internal.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/scanner_internal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/scanner_internal.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selection.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selection.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selection.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectioncollection.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectioncollection.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectioncollection.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectionoption.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectionoption.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectionoption.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectionoptionbehavior.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectionoptionbehavior.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectionoptionbehavior.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectionoptionbehavior.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectionoptionmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selelem.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selelem.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selelem.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selelem.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selhelp.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selhelp.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selhelp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selhelp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selmethod.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selmethod.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selmethod.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selmethod.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selvalue.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selvalue.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selvalue.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selvalue.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_compare.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_compare.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_compare.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_compare.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_distance.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_distance.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_distance.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_distance.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_insolidangle.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_insolidangle.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_insolidangle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_insolidangle.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_keywords.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_keywords.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_keywords.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_keywords.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_merge.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_merge.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_merge.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_merge.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_permute.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_permute.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_permute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_permute.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_position.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_position.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_position.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_position.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_same.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_same.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_same.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_same.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_simple.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_simple.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_simple.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_simple.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/symrec.cpp.o -MF CMakeFiles/libgromacs.dir/selection/symrec.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/symrec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/symrec.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgromacs.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/libgromacs.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgromacs.so.10 -o ../../lib/libgromacs.so.10.0.0 @CMakeFiles/libgromacs.dir/objects1.rsp /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so -lm /usr/lib/x86_64-linux-gnu/liblapack.so -lm -lm /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -ldl cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgromacs.so.10.0.0 ../../lib/libgromacs.so.10 ../../lib/libgromacs.so make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 95%] Built target libgromacs /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/depend /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/share/template /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/share/template /build/reproducible-path/gromacs-2025.1/build/basic/share/template/CMakeFiles/template.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/share/template && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT share/template/CMakeFiles/template.dir/template.cpp.o -MF CMakeFiles/template.dir/template.cpp.o.d -o CMakeFiles/template.dir/template.cpp.o -c /build/reproducible-path/gromacs-2025.1/share/template/template.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/resourceassignment.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/context.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/box.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/gmxcalculatorcpu.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/exceptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/gmxapi.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/integrator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/interactions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/molecules.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/particlesequencer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/session.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/simulationstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/topologyhelpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/topology.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/virials.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/calculator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/transformations.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/conversions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/convertGmxToNblib.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/util/setup.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx ../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 95%] Built target gmx cd /build/reproducible-path/gromacs-2025.1/build/basic/share/template && /usr/bin/cmake -E cmake_link_script CMakeFiles/template.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/template.dir/link.d CMakeFiles/template.dir/template.cpp.o -o ../../bin/template ../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 95%] Built target template cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gmxapi.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi.so.0 -o ../../lib/libgmxapi.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi.so.0.4.0 ../../lib/libgmxapi.so.0 ../../lib/libgmxapi.so make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 97%] Built target gmxapi cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/nblib.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libnblib_gmx.so.0 -o ../../lib/libnblib_gmx.so.0.1.0 CMakeFiles/nblib.dir/box.cpp.o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o CMakeFiles/nblib.dir/integrator.cpp.o CMakeFiles/nblib.dir/interactions.cpp.o CMakeFiles/nblib.dir/molecules.cpp.o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o CMakeFiles/nblib.dir/particlesequencer.cpp.o CMakeFiles/nblib.dir/particletype.cpp.o CMakeFiles/nblib.dir/simulationstate.cpp.o CMakeFiles/nblib.dir/topologyhelpers.cpp.o CMakeFiles/nblib.dir/topology.cpp.o CMakeFiles/nblib.dir/tpr.cpp.o CMakeFiles/nblib.dir/virials.cpp.o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o CMakeFiles/nblib.dir/util/setup.cpp.o -lm ../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/cmake -E cmake_symlink_library ../../lib/libnblib_gmx.so.0.1.0 ../../lib/libnblib_gmx.so.0 ../../lib/libnblib_gmx.so make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/argon-forces-integration.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/methane-water-integration.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/basic/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [100%] Built target argon-forces-integration cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/methane-water-integration.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/methane-water-integration.dir/link.d "CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o" -o ../../../bin/methane-water-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/basic/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [100%] Built target methane-water-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/basic/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -j42 -C build/basic-dp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/basic-dp/CMakeFiles /build/reproducible-path/gromacs-2025.1/build/basic-dp//CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwlzh.c /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/lmfit/lmmin.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwt.c make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parser.cpp /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr.cpp /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/scanner.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/coder.c cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_array.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/dict.c /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/eigensolver.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_float.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/fixpoint.c make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvar.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/gmx_arpack.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractoption.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/energyterm.cpp /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/huffman.c cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvar_neuralnetworkcompute.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractsection.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/matrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_stdio.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/basicoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/sparsematrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/huffmem.c /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvaratoms.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/mdrun.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/behaviorcollection.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/gmx.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/nonbonded_bench.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/legacymodules.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/lz77.c make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/errhandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoption.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/tmpi_malloc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/merge_sort.c cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/atomic.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abmd.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/lock.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoptionmanager.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 0%] Built target release-version-info cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_alb.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/pthreads.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/options.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram_reweight_amd.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/mtf.c cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/alltoall.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsassigner.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_meta.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/p2p_protocol.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_opes.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsection.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsvisitor.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/timeunitmanager.cpp [ 0%] Built target internal_rpc_xdr cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/treesupport.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/barrier.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/p2p_send_recv.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/rle.c cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_restraint.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_alchlambda.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_angles.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_apath.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/bcast.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_combination.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/p2p_wait.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/tng_compress.c cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_distances.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_gpath.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_protein.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_rotations.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/vals16.c cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/collective.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_torchann.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 0%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_volmaps.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/profile.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/comm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/warnmalloc.c cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/widemuldiv.c cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/xtc2.c cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvardeps.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvargrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarparams.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarparse.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 0%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy.cpp [ 0%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_io.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_replicas.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/reduce.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/event.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/reduce_fast.cpp [ 0%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/gather.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/xtc3.c cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/tng_io.c cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/md5.c cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/scatter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_system.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/group.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/tmpi_init.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_tcl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/topology.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_volmaps.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/list.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/type.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvars_memstream.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/scan.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/numa_malloc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript_commands.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/once.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript_commands_bias.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript_commands_colvar.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvartypes.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/nr_jacobi.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 0%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/output.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/transformationcoordinate.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 0%] Built target scanner make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 4%] Built target thread_mpi make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 6%] Built target tng_io_obj make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 8%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidesimulationworkload.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/findallgputasks.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/checkpointhelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/reportgpuusage.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/resourcedivision.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -MF CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/compositesimulatorelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/taskassignment.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -MF CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o.d -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/computeglobalselement.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/constraintelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -MF CMakeFiles/modularsimulator.dir/domdechelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/domdechelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/energydata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/expandedensembleelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/forceelement.cpp.o -MF CMakeFiles/modularsimulator.dir/forceelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/forceelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -MF CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o.d -o CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/modularsimulator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/mttk.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/nosehooverchains.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -MF CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/pullelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -MF CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/referencetemperaturemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/signallers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/simulatoralgorithm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -MF CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o.d -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/statepropagatordata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/topologyholder.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/trajectoryelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 8%] Built target options make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 8%] Built target taskassignment make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 12%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 14%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.1/build/basic-dp/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/baseversion-gen.cpp.cmakein -D VERSION_OUT=utility/baseversion-gen.cpp -D GMX_SOURCE_DOI= -D GMX_RELEASE_HASH= -D GMX_SOURCE_HASH= -P /build/reproducible-path/gromacs-2025.1/cmake/gmxConfigureVersionInfo.cmake cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cmake -E touch utility/baseversion-gen.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/alignedallocator.cpp.o -MF CMakeFiles/libgromacs.dir/utility/alignedallocator.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/alignedallocator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/any.cpp.o -MF CMakeFiles/libgromacs.dir/utility/any.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/any.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/any.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/basenetwork.cpp.o -MF CMakeFiles/libgromacs.dir/utility/basenetwork.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/basenetwork.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/basenetwork.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/baseversion.cpp.o -MF CMakeFiles/libgromacs.dir/utility/baseversion.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/baseversion.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/baseversion.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/binaryinformation.cpp.o -MF CMakeFiles/libgromacs.dir/utility/binaryinformation.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/binaryinformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/binaryinformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/booltype.cpp.o -MF CMakeFiles/libgromacs.dir/utility/booltype.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/booltype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/booltype.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/compare.cpp.o -MF CMakeFiles/libgromacs.dir/utility/compare.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/compare.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/compare.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/coolstuff.cpp.o -MF CMakeFiles/libgromacs.dir/utility/coolstuff.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/coolstuff.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/coolstuff.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/cstringutil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/cstringutil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/cstringutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/datafilefinder.cpp.o -MF CMakeFiles/libgromacs.dir/utility/datafilefinder.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/datafilefinder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/datafilefinder.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o -MF CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/directoryenumerator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -MF CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/errorcodes.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -MF CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/errorformat.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -MF CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/exceptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/fatalerror.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/fileredirector.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -MF CMakeFiles/libgromacs.dir/utility/filestream.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/filestream.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/futil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/futil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/futil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/futil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/gmxassert.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/gmxomp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/hip_version_information.cpp.o -MF CMakeFiles/libgromacs.dir/utility/hip_version_information.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/hip_version_information.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/hip_version_information.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/ikeyvaluetreeerror.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/init.cpp.o -MF CMakeFiles/libgromacs.dir/utility/init.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/init.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/inmemoryserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/int64_to_int.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/keyvaluetree.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/keyvaluetreemdpwriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/keyvaluetreeserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/keyvaluetreetransform.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/logger.cpp.o -MF CMakeFiles/libgromacs.dir/utility/logger.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/logger.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/logger.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -MF CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/loggerbuilder.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o -MF CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/message_string_collector.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/mpiinfo.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o -MF CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/niceheader.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/path.cpp.o -MF CMakeFiles/libgromacs.dir/utility/path.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/path.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/path.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/physicalnodecommunicator.cpp.o -MF CMakeFiles/libgromacs.dir/utility/physicalnodecommunicator.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/physicalnodecommunicator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/pleasecite.cpp.o -MF CMakeFiles/libgromacs.dir/utility/pleasecite.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/pleasecite.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/pleasecite.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o -MF CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/programcontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/smalloc.cpp.o -MF CMakeFiles/libgromacs.dir/utility/smalloc.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/smalloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/smalloc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o -MF CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/strconvert.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/strdb.cpp.o -MF CMakeFiles/libgromacs.dir/utility/strdb.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/strdb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/strdb.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/stringstream.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/stringutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/sycl_version_information.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/sysinfo.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textreader.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/textreader.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/textwriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -MF CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/txtdump.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/atomdata.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/atomdata.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/atomdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_setup.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_setup.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/benchmark/bench_setup.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_system.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_system.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_system.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/benchmark/bench_system.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/exclusionchecker.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/exclusionchecker.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/exclusionchecker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/exclusionchecker.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/freeenergydispatch.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/freeenergydispatch.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/freeenergydispatch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/freeenergydispatch.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/grid.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/grid.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/grid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/grid.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/gridset.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/gridset.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/gridset.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gridset.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernel_common.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernel_common.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernel_common.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernel_common.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kerneldispatch.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kerneldispatch.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kerneldispatch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kerneldispatch.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_gpu_ref.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_gpu_ref.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_gpu_ref.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_1x1.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_1x1.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_1x1.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_4x4.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_4x4.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_4x4.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_prune.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_prune.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_prune.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_prune.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/nbnxm.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/nbnxm.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/nbnxm_geometry.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/nbnxm_geometry.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm_geometry.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_geometry.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/nbnxm_setup.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/nbnxm_setup.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm_setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_setup.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlist.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlist.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlist_simd_kernel.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlist_simd_kernel.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlist_simd_kernel.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlist_tuning.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlist_tuning.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlist_tuning.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_tuning.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlistparams.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlistparams.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlistparams.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlistparams.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlistset.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlistset.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlistset.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlistset.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlistwork.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlistwork.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlistwork.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlistwork.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairsearch.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairsearch.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairsearch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairsearch.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/prunekerneldispatch.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/prunekerneldispatch.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/prunekerneldispatch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/prunekerneldispatch.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/simd_energy_accumulator.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/simd_energy_accumulator.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/simd_energy_accumulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_energy_accumulator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/simd_prune_kernel.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/simd_prune_kernel.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/simd_prune_kernel.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_prune_kernel.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinehelpcontext.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinehelpcontext.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinehelpcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinehelpcontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinehelpmodule.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinehelpmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinehelpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinehelpwriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlineinit.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlineinit.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlineinit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlineinit.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinemodule.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinemodule.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinemodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinemodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinemodulemanager.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinemodulemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlineoptionsmodule.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlineoptionsmodule.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlineoptionsmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlineoptionsmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlineparser.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlineparser.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlineparser.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlineprogramcontext.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlineprogramcontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/filenm.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/filenm.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/filenm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/filenm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/pargs.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/pargs.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/pargs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/pargs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/shellcompletions.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/shellcompletions.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/shellcompletions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/shellcompletions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/viewit.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/viewit.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/viewit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/viewit.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/atomdistribution.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/atomdistribution.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/atomdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/atomdistribution.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/box.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/box.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/box.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/box.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/cellsizes.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/cellsizes.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/cellsizes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/cellsizes.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/collect.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/collect.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/collect.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/collect.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/computemultibodycutoffs.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/computemultibodycutoffs.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/computemultibodycutoffs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/computemultibodycutoffs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/distribute.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/distribute.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/distribute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/distribute.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/dlb.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/dlb.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/dlb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/dlb.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/dlbtiming.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/dlbtiming.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/dlbtiming.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/dlbtiming.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domainpaircomm.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domainpaircomm.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domainpaircomm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domainpaircomm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_constraints.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_constraints.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_constraints.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_network.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_network.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_network.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_network.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_setup.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_setup.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_setup.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_specatomcomm.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_specatomcomm.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_specatomcomm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_specatomcomm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_vsite.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_vsite.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_vsite.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_vsite.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_zones.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_zones.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_zones.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_zones.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/dump.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/dump.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/dump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/dump.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/ga2la.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/ga2la.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/ga2la.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/ga2la.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/gpuhaloexchange_impl.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/gpuhaloexchange_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/gpuhaloexchange_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/gpuhaloexchange_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/haloexchange.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/haloexchange.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/haloexchange.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/haloexchange.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/haloexchangesetup.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/haloexchangesetup.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/haloexchangesetup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/haloexchangesetup.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localatomset.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localatomset.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localatomset.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localatomset.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localatomsetdata.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localatomsetdata.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localatomsetdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localatomsetdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localatomsetmanager.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localatomsetmanager.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localatomsetmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localtopology.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localtopology.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localtopology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localtopology.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localtopologychecker.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localtopologychecker.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localtopologychecker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localtopologychecker.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/makebondedlinks.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/makebondedlinks.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/makebondedlinks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/makebondedlinks.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/mdsetup.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/mdsetup.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/mdsetup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/mdsetup.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/nsgrid.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/nsgrid.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/nsgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/nsgrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/partition.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/partition.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/partition.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/partition.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/redistribute.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/redistribute.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/redistribute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/redistribute.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/reversetopology.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/reversetopology.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/reversetopology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/reversetopology.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/utility.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/utility.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/utility.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/utility.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/3dtransforms.cpp.o -MF CMakeFiles/libgromacs.dir/math/3dtransforms.cpp.o.d -o CMakeFiles/libgromacs.dir/math/3dtransforms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/3dtransforms.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/coordinatetransformation.cpp.o -MF CMakeFiles/libgromacs.dir/math/coordinatetransformation.cpp.o.d -o CMakeFiles/libgromacs.dir/math/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/coordinatetransformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/densityfit.cpp.o -MF CMakeFiles/libgromacs.dir/math/densityfit.cpp.o.d -o CMakeFiles/libgromacs.dir/math/densityfit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/densityfit.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/densityfittingforce.cpp.o -MF CMakeFiles/libgromacs.dir/math/densityfittingforce.cpp.o.d -o CMakeFiles/libgromacs.dir/math/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/densityfittingforce.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/do_fit.cpp.o -MF CMakeFiles/libgromacs.dir/math/do_fit.cpp.o.d -o CMakeFiles/libgromacs.dir/math/do_fit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/do_fit.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/exponentialmovingaverage.cpp.o -MF CMakeFiles/libgromacs.dir/math/exponentialmovingaverage.cpp.o.d -o CMakeFiles/libgromacs.dir/math/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/exponentialmovingaverage.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/functions.cpp.o -MF CMakeFiles/libgromacs.dir/math/functions.cpp.o.d -o CMakeFiles/libgromacs.dir/math/functions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/functions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/gausstransform.cpp.o -MF CMakeFiles/libgromacs.dir/math/gausstransform.cpp.o.d -o CMakeFiles/libgromacs.dir/math/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/gausstransform.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/invertmatrix.cpp.o -MF CMakeFiles/libgromacs.dir/math/invertmatrix.cpp.o.d -o CMakeFiles/libgromacs.dir/math/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/invertmatrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/matrix.cpp.o -MF CMakeFiles/libgromacs.dir/math/matrix.cpp.o.d -o CMakeFiles/libgromacs.dir/math/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/matrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/neldermead.cpp.o -MF CMakeFiles/libgromacs.dir/math/neldermead.cpp.o.d -o CMakeFiles/libgromacs.dir/math/neldermead.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/neldermead.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/nrjac.cpp.o -MF CMakeFiles/libgromacs.dir/math/nrjac.cpp.o.d -o CMakeFiles/libgromacs.dir/math/nrjac.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/nrjac.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/optimization.cpp.o -MF CMakeFiles/libgromacs.dir/math/optimization.cpp.o.d -o CMakeFiles/libgromacs.dir/math/optimization.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/optimization.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/utilities.cpp.o -MF CMakeFiles/libgromacs.dir/math/utilities.cpp.o.d -o CMakeFiles/libgromacs.dir/math/utilities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/utilities.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/veccompare.cpp.o -MF CMakeFiles/libgromacs.dir/math/veccompare.cpp.o.d -o CMakeFiles/libgromacs.dir/math/veccompare.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/veccompare.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/vecdump.cpp.o -MF CMakeFiles/libgromacs.dir/math/vecdump.cpp.o.d -o CMakeFiles/libgromacs.dir/math/vecdump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/vecdump.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/awh_history.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/awh_history.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/awh_history.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/awh_history.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/checkpointdata.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/checkpointdata.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/commrec.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/commrec.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/commrec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/commrec.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/df_history.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/df_history.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/df_history.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/df_history.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/energyhistory.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/energyhistory.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/energyhistory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/energyhistory.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/forcebuffers.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/forcebuffers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/forcebuffers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/group.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/group.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/group.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/group.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/iforceprovider.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/iforceprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/iforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/iforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/inputrec.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/inputrec.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/inputrec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/inputrec.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/interaction_const.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/interaction_const.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/interaction_const.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/interaction_const.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/md_enums.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/md_enums.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/md_enums.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/md_enums.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/multipletimestepping.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/multipletimestepping.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/multipletimestepping.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/observableshistory.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/observableshistory.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/observableshistory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/observableshistory.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/observablesreducer.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/observablesreducer.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/observablesreducer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/observablesreducer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/state.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/state.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/state.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/state.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/threaded_force_buffer.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/threaded_force_buffer.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/threaded_force_buffer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/threaded_force_buffer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/helpformat.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/helpformat.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/helpformat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/helpformat.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/helpmanager.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/helpmanager.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/helpmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/helptopic.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/helptopic.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/helptopic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/helptopic.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/helpwritercontext.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/helpwritercontext.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/helpwritercontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/rstparser.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/rstparser.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/rstparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/rstparser.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/boxutilities.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/boxutilities.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/boxutilities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/boxutilities.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/com.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/com.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/com.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/com.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/mshift.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/mshift.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/mshift.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/pbc.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/pbc.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/pbc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/pbc_simd.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/pbc_simd.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/pbc_simd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbc_simd.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/pbcenums.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/pbcenums.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbcenums.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/pbcmethods.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/pbcmethods.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/pbcmethods.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbcmethods.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/rmpbc.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/rmpbc.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/rmpbc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/rmpbc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/random/seed.cpp.o -MF CMakeFiles/libgromacs.dir/random/seed.cpp.o.d -o CMakeFiles/libgromacs.dir/random/seed.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/seed.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/random/tabulatednormaldistribution.cpp.o -MF CMakeFiles/libgromacs.dir/random/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/libgromacs.dir/random/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tabulatednormaldistribution.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/restraint/manager.cpp.o -MF CMakeFiles/libgromacs.dir/restraint/manager.cpp.o.d -o CMakeFiles/libgromacs.dir/restraint/manager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/manager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/restraint/restraintmdmodule.cpp.o -MF CMakeFiles/libgromacs.dir/restraint/restraintmdmodule.cpp.o.d -o CMakeFiles/libgromacs.dir/restraint/restraintmdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/restraintmdmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tables/cubicsplinetable.cpp.o -MF CMakeFiles/libgromacs.dir/tables/cubicsplinetable.cpp.o.d -o CMakeFiles/libgromacs.dir/tables/cubicsplinetable.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/cubicsplinetable.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tables/forcetable.cpp.o -MF CMakeFiles/libgromacs.dir/tables/forcetable.cpp.o.d -o CMakeFiles/libgromacs.dir/tables/forcetable.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/forcetable.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tables/quadraticsplinetable.cpp.o -MF CMakeFiles/libgromacs.dir/tables/quadraticsplinetable.cpp.o.d -o CMakeFiles/libgromacs.dir/tables/quadraticsplinetable.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/quadraticsplinetable.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tables/splineutil.cpp.o -MF CMakeFiles/libgromacs.dir/tables/splineutil.cpp.o.d -o CMakeFiles/libgromacs.dir/tables/splineutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/splineutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/timing/cyclecounter.cpp.o -MF CMakeFiles/libgromacs.dir/timing/cyclecounter.cpp.o.d -o CMakeFiles/libgromacs.dir/timing/cyclecounter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/cyclecounter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/timing/wallcycle.cpp.o -MF CMakeFiles/libgromacs.dir/timing/wallcycle.cpp.o.d -o CMakeFiles/libgromacs.dir/timing/wallcycle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/wallcycle.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/timing/walltime_accounting.cpp.o -MF CMakeFiles/libgromacs.dir/timing/walltime_accounting.cpp.o.d -o CMakeFiles/libgromacs.dir/timing/walltime_accounting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/walltime_accounting.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/atomprop.cpp.o -MF CMakeFiles/libgromacs.dir/topology/atomprop.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/atomprop.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/atomprop.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/atoms.cpp.o -MF CMakeFiles/libgromacs.dir/topology/atoms.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/atoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/atoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/atomsbuilder.cpp.o -MF CMakeFiles/libgromacs.dir/topology/atomsbuilder.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/atomsbuilder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/atomsbuilder.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/block.cpp.o -MF CMakeFiles/libgromacs.dir/topology/block.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/block.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/block.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/exclusionblocks.cpp.o -MF CMakeFiles/libgromacs.dir/topology/exclusionblocks.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/exclusionblocks.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/forcefieldparameters.cpp.o -MF CMakeFiles/libgromacs.dir/topology/forcefieldparameters.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/forcefieldparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/forcefieldparameters.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/idef.cpp.o -MF CMakeFiles/libgromacs.dir/topology/idef.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/idef.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/idef.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/ifunc.cpp.o -MF CMakeFiles/libgromacs.dir/topology/ifunc.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/ifunc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/index.cpp.o -MF CMakeFiles/libgromacs.dir/topology/index.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/index.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/index.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/invblock.cpp.o -MF CMakeFiles/libgromacs.dir/topology/invblock.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/invblock.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/invblock.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/mtop_atomloops.cpp.o -MF CMakeFiles/libgromacs.dir/topology/mtop_atomloops.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/mtop_atomloops.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/mtop_atomloops.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/mtop_util.cpp.o -MF CMakeFiles/libgromacs.dir/topology/mtop_util.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/mtop_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/mtop_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/residuetypes.cpp.o -MF CMakeFiles/libgromacs.dir/topology/residuetypes.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/residuetypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/residuetypes.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/symtab.cpp.o -MF CMakeFiles/libgromacs.dir/topology/symtab.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/symtab.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/symtab.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/topology.cpp.o -MF CMakeFiles/libgromacs.dir/topology/topology.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/topology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/topology.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/topsort.cpp.o -MF CMakeFiles/libgromacs.dir/topology/topsort.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/topsort.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/topsort.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectory/energyframe.cpp.o -MF CMakeFiles/libgromacs.dir/trajectory/energyframe.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectory/energyframe.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectory/energyframe.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectory/trajectoryframe.cpp.o -MF CMakeFiles/libgromacs.dir/trajectory/trajectoryframe.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectory/trajectoryframe.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectory/trajectoryframe.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/swap/swapcoords.cpp.o -MF CMakeFiles/libgromacs.dir/swap/swapcoords.cpp.o.d -o CMakeFiles/libgromacs.dir/swap/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/swap/swapcoords.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/essentialdynamics/edsam.cpp.o -MF CMakeFiles/libgromacs.dir/essentialdynamics/edsam.cpp.o.d -o CMakeFiles/libgromacs.dir/essentialdynamics/edsam.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/essentialdynamics/edsam.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/imd/imd.cpp.o -MF CMakeFiles/libgromacs.dir/imd/imd.cpp.o.d -o CMakeFiles/libgromacs.dir/imd/imd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/imd/imd.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/imd/imdsocket.cpp.o -MF CMakeFiles/libgromacs.dir/imd/imdsocket.cpp.o.d -o CMakeFiles/libgromacs.dir/imd/imdsocket.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/imd/imdsocket.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mimic/communicator_stub.cpp.o -MF CMakeFiles/libgromacs.dir/mimic/communicator_stub.cpp.o.d -o CMakeFiles/libgromacs.dir/mimic/communicator_stub.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mimic/communicator_stub.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mimic/utilities.cpp.o -MF CMakeFiles/libgromacs.dir/mimic/utilities.cpp.o.d -o CMakeFiles/libgromacs.dir/mimic/utilities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mimic/utilities.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/anadih.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/anadih.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/anadih.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/anadih.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/angle_correction.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/angle_correction.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/angle_correction.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/angle_correction.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/binsearch.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/binsearch.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/binsearch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/binsearch.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/cluster_methods.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/cluster_methods.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/cluster_methods.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/cluster_methods.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/cmat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/cmat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/cmat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/cmat.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/dens_filter.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/dens_filter.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/dens_filter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/dens_filter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/dlist.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/dlist.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/dlist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/dlist.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/eigio.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/eigio.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/eigio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/eigio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/fitahx.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/fitahx.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/fitahx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/fitahx.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_anaeig.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_anaeig.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_anaeig.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_anaeig.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_analyze.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_analyze.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_analyze.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_analyze.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_angle.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_angle.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_angle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_angle.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_awh.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_awh.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_awh.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_awh.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_bar.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_bar.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_bar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_bar.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_bundle.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_bundle.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_bundle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_bundle.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_chi.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_chi.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_chi.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_cluster.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_cluster.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_cluster.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_cluster.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_clustsize.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_clustsize.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_clustsize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_clustsize.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_confrms.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_confrms.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_confrms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_confrms.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_covar.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_current.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_density.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_densmap.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_densorder.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_densorder.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_densorder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_densorder.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dielectric.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_dielectric.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_dielectric.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_dielectric.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dipoles.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_dipoles.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_dipoles.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_dipoles.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_disre.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_disre.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_disre.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_disre.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dos.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_dos.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_dos.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_dos.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dyecoupl.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_dyecoupl.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_dyecoupl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_dyecoupl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_enemat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_enemat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_enemat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_enemat.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_energy.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_energy.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_energy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_energy.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_filter.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_filter.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_filter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_filter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_gyrate.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_gyrate.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_gyrate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_h2order.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_h2order.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_h2order.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_h2order.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_hbond.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_hbond.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_hbond.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_hbond.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_helix.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_helix.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_helix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_helix.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_helixorient.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_helixorient.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_helixorient.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_helixorient.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_hydorder.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_hydorder.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_hydorder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_hydorder.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_lie.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_lie.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_lie.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_lie.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_make_edi.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_make_edi.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_make_edi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_make_edi.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_mdmat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_mdmat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_mdmat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_mdmat.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_mindist.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_mindist.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_mindist.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmeig.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmeig.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmeig.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_nmeig.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmens.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmens.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmens.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_nmens.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmr.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmr.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_nmr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmtraj.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmtraj.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmtraj.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_nmtraj.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_order.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_order.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_order.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_order.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_polystat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_polystat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_polystat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_polystat.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_potential.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_potential.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_potential.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_potential.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_principal.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_principal.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_principal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_principal.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rama.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rama.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rama.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rama.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rms.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rms.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rms.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rmsdist.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rmsdist.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rmsdist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rmsdist.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rmsf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rmsf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rmsf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rmsf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rotacf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rotacf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rotacf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rotacf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rotmat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rotmat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rotmat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rotmat.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_saltbr.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_saltbr.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_saltbr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_saltbr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_sans.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_sans.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_sans.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_sans.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_saxs.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_saxs.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_saxs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_saxs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_sham.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_sham.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_sham.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_sham.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_sigeps.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_sigeps.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_sigeps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_sigeps.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_sorient.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_sorient.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_sorient.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_sorient.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_spatial.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_spatial.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_spatial.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_spatial.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_spol.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_spol.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_spol.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_spol.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_tcaf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_tcaf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_tcaf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_tcaf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_traj.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_traj.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_traj.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_trjorder.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_trjorder.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_trjorder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_trjorder.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_vanhove.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_vanhove.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_vanhove.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_vanhove.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_velacc.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_velacc.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_velacc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_velacc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_wham.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_wham.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_wham.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_wheel.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_wheel.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_wheel.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wheel.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_xpm2ps.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_xpm2ps.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_xpm2ps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_xpm2ps.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/hxprops.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/hxprops.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/hxprops.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/hxprops.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/nrama.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/nrama.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/nrama.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/nrama.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/nsfactor.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/nsfactor.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/nsfactor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/nsfactor.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/powerspect.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/powerspect.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/powerspect.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/powerspect.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/pp2shift.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/pp2shift.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/pp2shift.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/pp2shift.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/princ.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/princ.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/princ.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/princ.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/sfactor.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/sfactor.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/sfactor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/sfactor.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/thermochemistry.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/thermochemistry.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/thermochemistry.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/thermochemistry.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/add_par.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/add_par.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/add_par.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/add_par.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/calch.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/calch.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/calch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/calch.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/convparm.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/convparm.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/convparm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/convparm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/editconf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/editconf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/editconf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/fflibutil.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/fflibutil.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/fflibutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/fflibutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gen_ad.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gen_ad.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gen_ad.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gen_ad.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gen_maxwell_velocities.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gen_maxwell_velocities.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gen_vsite.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gen_vsite.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gen_vsite.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gen_vsite.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/genconf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/genconf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/genconf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/genconf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/genhydro.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/genhydro.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/genhydro.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/genhydro.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/genion.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/genion.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/genion.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/genion.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/genrestr.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/genrestr.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/genrestr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/genrestr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gmxcpp.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gmxcpp.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gmxcpp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gmxcpp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_atomtype.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_atomtype.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gpp_atomtype.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_bond_atomtype.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gpp_bond_atomtype.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_nextnb.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_nextnb.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_nextnb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gpp_nextnb.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/grompp.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/grompp.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/grompp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/grompp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/h_db.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/h_db.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/h_db.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/h_db.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/hackblock.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/hackblock.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/hackblock.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/hackblock.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/hizzie.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/hizzie.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/hizzie.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/hizzie.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/insert_molecules.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/insert_molecules.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/insert_molecules.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/makeexclusiondistances.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/makeexclusiondistances.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/makeexclusiondistances.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/makeexclusiondistances.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/massrepartitioning.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/massrepartitioning.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/massrepartitioning.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/nm2type.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/nm2type.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/nm2type.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/nm2type.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2gmx.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2gmx.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2top.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2top.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2top.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2top.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/pgutil.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/pgutil.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/pgutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pgutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/readir.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/readir.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/readir.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/readir.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/readpull.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/readpull.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/readpull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/readpull.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/readrot.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/readrot.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/readrot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/readrot.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/resall.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/resall.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/resall.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/resall.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/solvate.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/solvate.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/solvate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/solvate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/specbond.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/specbond.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/specbond.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/specbond.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/ter_db.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/ter_db.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/ter_db.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/ter_db.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/tomorse.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/tomorse.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/tomorse.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tomorse.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/topdirs.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/topdirs.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/topdirs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/topdirs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/topio.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/topio.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/topio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/topio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/toppush.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/toppush.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/toppush.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/toppush.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/topshake.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/topshake.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/topshake.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/topshake.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/toputil.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/toputil.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/toputil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/toputil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/vsite_parm.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/vsite_parm.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/vsite_parm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/vsite_parm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/x2top.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/x2top.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/x2top.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/x2top.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/xlate.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/xlate.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/xlate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/xlate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/autocorr.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/autocorr.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/autocorr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/autocorr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/crosscorr.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/crosscorr.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/crosscorr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/crosscorr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/expfit.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/expfit.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/expfit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/expfit.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/gmx_lmcurve.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/gmx_lmcurve.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/gmx_lmcurve.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/gmx_lmcurve.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/integrate.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/integrate.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/integrate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/integrate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/manyautocorrelation.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/manyautocorrelation.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/manyautocorrelation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/manyautocorrelation.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/polynomials.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/polynomials.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/polynomials.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/polynomials.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/statistics/statistics.cpp.o -MF CMakeFiles/libgromacs.dir/statistics/statistics.cpp.o.d -o CMakeFiles/libgromacs.dir/statistics/statistics.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/statistics/statistics.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/abstractdata.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/abstractdata.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/abstractdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/abstractdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/analysisdata.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/analysisdata.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/analysisdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/arraydata.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/arraydata.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/arraydata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/arraydata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/dataframe.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/dataframe.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/dataframe.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/dataframe.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/datamodule.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/datamodule.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/datamodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/datamodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/datamodulemanager.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/datamodulemanager.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/datamodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/datamodulemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/dataproxy.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/dataproxy.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/dataproxy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/dataproxy.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/datastorage.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/datastorage.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/datastorage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/datastorage.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/average.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/average.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/average.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/average.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/displacement.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/displacement.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/displacement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/displacement.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/frameaverager.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/frameaverager.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/frameaverager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/frameaverager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/histogram.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/histogram.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/histogram.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/lifetime.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/lifetime.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/lifetime.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/plot.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/plot.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/plot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/plot.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/coordinatefile.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/coordinatefile.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/coordinatefile.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/coordinatefile.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/frameconverters/register.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/frameconverters/register.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/frameconverters/register.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/frameconverters/register.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadaptercontainer.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadaptercontainer.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadaptercontainer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/outputselector.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/outputselector.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/outputselector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/outputselector.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setatoms.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setatoms.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setatoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setatoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setforces.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setforces.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setforces.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setforces.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setprecision.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setprecision.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setprecision.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setprecision.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setstarttime.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setstarttime.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setstarttime.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/settimestep.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/settimestep.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/settimestep.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/settimestep.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setvelocities.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setvelocities.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setvelocities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setvelocities.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/requirements.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/requirements.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/requirements.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/analysismodule.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/analysismodule.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/analysismodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/analysismodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/analysissettings.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/analysissettings.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/analysissettings.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/analysissettings.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/cmdlinerunner.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/cmdlinerunner.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/cmdlinerunner.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/angle.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/angle.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/angle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/angle.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/convert_trj.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/convert_trj.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/convert_trj.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/distance.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/distance.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/distance.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/distance.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/dssp.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/dssp.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/dssp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/dssp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/extract_cluster.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/extract_cluster.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/extract_cluster.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/freevolume.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/freevolume.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/freevolume.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/freevolume.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/gyrate.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/gyrate.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/gyrate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/hbond.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/hbond.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/hbond.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/hbond.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/isotope.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/isotope.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/isotope.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/isotope.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/msd.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/msd.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/msd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/msd.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/pairdist.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/pairdist.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/pairdist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/pairdist.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/rdf.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/rdf.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/rdf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/rdf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/sasa.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/sasa.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/sasa.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/sasa.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-sans.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-sans.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-sans.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scattering-debye-sans.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-saxs.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-saxs.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-saxs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scattering-debye-saxs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scattering-debye.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scattering.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scatteringfactors.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scatteringfactors.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scatteringfactors.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scatteringfactors.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/select.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/select.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/select.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/select.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/surfacearea.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/surfacearea.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/surfacearea.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/surfacearea.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/trajectory.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/trajectory.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/trajectory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/trajectory.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/runnercommon.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/runnercommon.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/runnercommon.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/runnercommon.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/topologyinformation.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/topologyinformation.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/topologyinformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/check.cpp.o -MF CMakeFiles/libgromacs.dir/tools/check.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/check.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/check.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/convert_tpr.cpp.o -MF CMakeFiles/libgromacs.dir/tools/convert_tpr.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/convert_tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/convert_tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/dump.cpp.o -MF CMakeFiles/libgromacs.dir/tools/dump.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/dump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/dump.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/eneconv.cpp.o -MF CMakeFiles/libgromacs.dir/tools/eneconv.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/eneconv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/eneconv.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/make_ndx.cpp.o -MF CMakeFiles/libgromacs.dir/tools/make_ndx.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/make_ndx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/make_ndx.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/mk_angndx.cpp.o -MF CMakeFiles/libgromacs.dir/tools/mk_angndx.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/mk_angndx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/mk_angndx.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/pme_error.cpp.o -MF CMakeFiles/libgromacs.dir/tools/pme_error.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/pme_error.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/pme_error.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/report_methods.cpp.o -MF CMakeFiles/libgromacs.dir/tools/report_methods.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/report_methods.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/report_methods.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/trjcat.cpp.o -MF CMakeFiles/libgromacs.dir/tools/trjcat.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/trjcat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/trjcat.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/trjconv.cpp.o -MF CMakeFiles/libgromacs.dir/tools/trjconv.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/trjconv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/trjconv.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/tune_pme.cpp.o -MF CMakeFiles/libgromacs.dir/tools/tune_pme.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/tune_pme.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tune_pme.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/conformation_utilities.cpp.o -MF CMakeFiles/libgromacs.dir/gmxlib/conformation_utilities.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxlib/conformation_utilities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/conformation_utilities.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/network.cpp.o -MF CMakeFiles/libgromacs.dir/gmxlib/network.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxlib/network.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/network.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nrnb.cpp.o -MF CMakeFiles/libgromacs.dir/gmxlib/nrnb.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxlib/nrnb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nrnb.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_free_energy.cpp.o -MF CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_free_energy.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/boxdeformation.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/boxdeformation.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/boxdeformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/broadcaststructs.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/broadcaststructs.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/broadcaststructs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/broadcaststructs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/calc_verletbuf.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/calc_verletbuf.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/calc_verletbuf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/calcmu.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/calcmu.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/calcmu.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/calcmu.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/calcvir.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/calcvir.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/calcvir.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/calcvir.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/checkpointhandler.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/checkpointhandler.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/checkpointhandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/checkpointhandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/compute_io.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/compute_io.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/compute_io.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/compute_io.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/constr.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/constr.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/constr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/constr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/constraint_gpu_helpers.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/constraint_gpu_helpers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/constraint_gpu_helpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/constraint_gpu_helpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/constraintrange.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/constraintrange.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/constraintrange.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/constraintrange.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/coupling.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/coupling.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/coupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/coupling.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/dispersioncorrection.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/dispersioncorrection.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/dispersioncorrection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/dispersioncorrection.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/ebin.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/ebin.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/ebin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/ebin.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/enerdata_utils.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/enerdata_utils.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/enerdata_utils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/enerdata_utils.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/energydrifttracker.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/energydrifttracker.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energydrifttracker.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/energyoutput.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/energyoutput.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energyoutput.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/expanded.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/expanded.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/expanded.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/expanded.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/expanded_internal.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/expanded_internal.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/expanded_internal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/expanded_internal.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/force.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/force.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/force.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/force.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/forcerec.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/forcerec.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/forcerec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/forcerec.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/freeenergyparameters.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/freeenergyparameters.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/freeenergyparameters.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/gmx_omp_nthreads.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/gmx_omp_nthreads.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/gmx_omp_nthreads.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/gmx_omp_nthreads.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/gpuforcereduction_impl_stubs.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/gpuforcereduction_impl_stubs.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/gpuforcereduction_impl_stubs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/gpuforcereduction_impl_stubs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/groupcoord.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/groupcoord.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/groupcoord.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/groupcoord.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/lincs.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/lincs.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/lincs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/lincs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/md_support.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/md_support.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/md_support.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/md_support.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/mdatoms.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/mdatoms.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/mdatoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/mdatoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/mdebin_bar.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/mdebin_bar.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/mdebin_bar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/mdebin_bar.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/mdgraph_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/mdgraph_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/mdgraph_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/mdgraph_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/mdoutf.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/mdoutf.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/mdoutf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/mdoutf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/membed.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/membed.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/membed.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/membed.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/perf_est.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/perf_est.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/perf_est.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/perf_est.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/rbin.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/rbin.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/rbin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/rbin.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/resethandler.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/resethandler.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/resethandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/resethandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/rf_util.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/rf_util.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/rf_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/rf_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/settle.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/settle.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/settle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/settle.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/shake.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/shake.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/shake.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/shake.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/sighandler.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/sighandler.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/sighandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sighandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/sim_util.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/sim_util.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/sim_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/simulationsignal.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/simulationsignal.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/simulationsignal.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/splitter.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/splitter.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/splitter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/splitter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/stat.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/stat.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/stat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/stat.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/stophandler.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/stophandler.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/stophandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/stophandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/tgroup.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/tgroup.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/tgroup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tgroup.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/trajectory_writing.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/trajectory_writing.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/trajectory_writing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/trajectory_writing.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/update.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/update.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/update.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/update_constrain_gpu_impl_stubs.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/update_constrain_gpu_impl_stubs.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/update_constrain_gpu_impl_stubs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update_constrain_gpu_impl_stubs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/update_vv.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/update_vv.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/update_vv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update_vv.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/updategroups.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/updategroups.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/updategroups.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/updategroups.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/updategroupscog.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/updategroupscog.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/updategroupscog.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/vcm.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/vcm.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/vcm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/vcm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/vsite.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/vsite.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/vsite.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/vsite.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/wall.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/wall.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/wall.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/wall.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/wholemoleculetransform.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/wholemoleculetransform.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/wholemoleculetransform.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/electricfield.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/electricfield.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/electricfield.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/electricfield.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/awh.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/awh.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/awh.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/awh.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/bias.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/bias.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/bias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/bias.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biasgrid.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biasgrid.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasgrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biasparams.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biasparams.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biasparams.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasparams.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biassharing.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biassharing.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biassharing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biassharing.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biasstate.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biasstate.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biasstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biaswriter.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biaswriter.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biaswriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biaswriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/coordstate.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/coordstate.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/coordstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/coordstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/correlationgrid.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/correlationgrid.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/correlationgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/correlationgrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/correlationhistory.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/correlationhistory.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/correlationhistory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/correlationhistory.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/correlationtensor.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/correlationtensor.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/correlationtensor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/correlationtensor.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/histogramsize.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/histogramsize.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/histogramsize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/histogramsize.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/pointstate.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/pointstate.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/pointstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/pointstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/read_params.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/read_params.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/read_params.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/read_params.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfitting.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfitting.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfitting.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingamplitudelookup.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingforceprovider.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingforceprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoutputprovider.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoutputprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoutputprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingoutputprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingparameters.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingparameters.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingparameters.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmminputgenerator.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmminputgenerator.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmminputgenerator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmtopologypreprocessor.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmtopologypreprocessor.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmtopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmmtopologypreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmoptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmmoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmm.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmm.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmforceprovider_stub.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmforceprovider_stub.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmforceprovider_stub.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmmforceprovider_stub.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsMDModule.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsMDModule.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsMDModule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarsMDModule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsoptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarsoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarspreprocessor.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarspreprocessor.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarspreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarssimulationsparameters.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarssimulationsparameters.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarssimulationsparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarssimulationsparameters.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsforceprovider.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsforceprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarsforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarproxygromacs.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarproxygromacs.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarproxygromacs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarproxygromacs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedforceprovider.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedforceprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/plumedforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedOptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedOptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/plumedOptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedMDModule.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedMDModule.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedMDModule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/plumedMDModule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotoptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpot.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpot.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpot.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpottopologypreprocessor.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpottopologypreprocessor.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpottopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpottopologypreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotforceprovider_stub.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotforceprovider_stub.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotforceprovider_stub.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotforceprovider_stub.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/bonded.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/bonded.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/bonded.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/bonded.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/disre.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/disre.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/disre.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/disre.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/listed_forces_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/listed_forces_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/listed_forces_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/listed_forces.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/listed_forces.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/listed_forces.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/listed_internal.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/listed_internal.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/listed_internal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_internal.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/manage_threading.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/manage_threading.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/manage_threading.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/manage_threading.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/orires.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/orires.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/orires.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/orires.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/pairs.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/pairs.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/pairs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/pairs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/position_restraints.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/position_restraints.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/position_restraints.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/restcbt.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/restcbt.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/restcbt.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/restcbt.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/calculate_spline_moduli.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/calculate_spline_moduli.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/calculate_spline_moduli.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/calculate_spline_moduli.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/ewald.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/ewald.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/ewald.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/ewald.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/ewald_utils.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/ewald_utils.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/ewald_utils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/ewald_utils.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/long_range_correction.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/long_range_correction.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/long_range_correction.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/long_range_correction.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_gather.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_gather.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_gather.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gather.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_grid.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_grid.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_grid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_grid.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_load_balancing.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_load_balancing.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_load_balancing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_load_balancing.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_only.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_only.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_only.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_only.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_pp.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_pp.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_pp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_redistribute.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_redistribute.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_redistribute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_redistribute.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_solve.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_solve.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_solve.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_solve.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_spline_work.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_spline_work.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_spline_work.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_spline_work.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_spread.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_spread.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_spread.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_spread.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_gpu_program.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_gpu_program.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_gpu_program.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_pp_comm_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_pp_comm_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_pp_comm_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_comm_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_coordinate_receiver_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_coordinate_receiver_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_coordinate_receiver_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_coordinate_receiver_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_force_sender_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_force_sender_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_force_sender_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_force_sender_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_gpu_program_impl.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_gpu_program_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_gpu_program_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/calcgrid.cpp.o -MF CMakeFiles/libgromacs.dir/fft/calcgrid.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/calcgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/calcgrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/fft.cpp.o -MF CMakeFiles/libgromacs.dir/fft/fft.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/fft.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/fft.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/fft5d.cpp.o -MF CMakeFiles/libgromacs.dir/fft/fft5d.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/fft5d.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/fft5d.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/parallel_3dfft.cpp.o -MF CMakeFiles/libgromacs.dir/fft/parallel_3dfft.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/parallel_3dfft.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/parallel_3dfft.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/fft_fftw3.cpp.o -MF CMakeFiles/libgromacs.dir/fft/fft_fftw3.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/fft_fftw3.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/fft_fftw3.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/clfftinitializer.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/clfftinitializer.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/clfftinitializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/device_stream_manager.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/device_stream_manager.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/device_stream_manager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/device_stream_manager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpu_utils.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/gpueventsynchronizer_helpers.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/gpueventsynchronizer_helpers.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/gpueventsynchronizer_helpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer_helpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/hostallocator.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/hostallocator.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/hostallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hostallocator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/nvshmem_utils.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/nvshmem_utils.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/nvshmem_utils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/nvshmem_utils.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/device_context.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/device_context.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/device_context.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/device_context.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/device_stream.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/device_stream.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/device_stream.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/device_stream.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils_impl.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpu_utils_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/pmalloc.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/pmalloc.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/pmalloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/pmalloc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/cpuinfo.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/cpuinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/cpuinfo.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/cpuinfo.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/detecthardware.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/detecthardware.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/detecthardware.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/detecthardware.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/device_management_common.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/device_management_common.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/device_management_common.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_management_common.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/hardwaretopology.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/hardwaretopology.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/hardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/hardwaretopology.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/printhardware.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/printhardware.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/printhardware.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/printhardware.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/identifyavx512fmaunits.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/identifyavx512fmaunits.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/identifyavx512fmaunits.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/identifyavx512fmaunits.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/simd_support.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/simd_support.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/simd_support.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/simd_support.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/device_management.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/device_management.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/device_management.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_management.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/legacymdrunoptions.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/legacymdrunoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/legacymdrunoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/legacysimulator.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/legacysimulator.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/legacysimulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacysimulator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/md.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/md.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/md.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/md.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/mdmodules.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/mdmodules.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/mdmodules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/mdmodules.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/membedholder.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/membedholder.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/membedholder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/membedholder.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/mimic.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/mimic.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/mimic.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/minimize.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/minimize.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/minimize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/minimize.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/replicaexchange.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/replicaexchange.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/replicaexchange.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/rerun.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/rerun.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/rerun.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/rerun.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/runner.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/runner.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/runner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/runner.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/shellfc.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/shellfc.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/shellfc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/shellfc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/simulationcontext.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/simulationcontext.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/simulationcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationcontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/simulationinput.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/simulationinput.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/simulationinput.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinput.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/simulationinputhandle.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/simulationinputhandle.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/simulationinputhandle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinputhandle.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/simulatorbuilder.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/simulatorbuilder.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/simulatorbuilder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/tpi.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/tpi.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/tpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/tpi.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/freeenergy.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/freeenergy.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/freeenergy.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/handlerestart.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/logging.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/mdmodulesnotifiers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/printtime.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/threadaffinity.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/state_propagator_data_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -MF CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -c /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/baseversion-gen.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/confio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/confio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/confio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/confio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/enxio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/enxio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/enxio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/enxio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/espio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/espio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/espio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/espio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/filetypes.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/filetypes.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/filetypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/filetypes.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/g96io.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/g96io.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/g96io.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/g96io.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/gmxfio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/gmxfio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/gmxfio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/gmxfio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/gmxfio_xdr.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/gmxfio_xdr.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/gmxfio_xdr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/gmxfio_xdr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/groio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/groio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/groio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/groio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/h5md.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/h5md.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/h5md.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/h5md_guard.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/h5md_guard.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/h5md_guard.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md_guard.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/h5md_low_level_util.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/h5md_low_level_util.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/h5md_low_level_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md_low_level_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/libxdrf.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/libxdrf.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/libxdrf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/libxdrf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/matio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/matio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/matio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/matio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/md5.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/md5.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/md5.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/md5.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/mrcdensitymap.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/mrcdensitymap.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/mrcdensitymap.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/mrcdensitymapheader.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/mrcdensitymapheader.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/mrcdensitymapheader.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/mrcserializer.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/mrcserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/mrcserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/mtxio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/mtxio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/mtxio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/mtxio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/oenv.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/oenv.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/oenv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/oenv.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/pdbio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/pdbio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/pdbio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/pdbio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/readinp.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/readinp.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/readinp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/readinp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/timecontrol.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/timecontrol.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/timecontrol.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/tngio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/tngio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/tngio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tngio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/tpxio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/tpxio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/tpxio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tpxio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/trrio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/trrio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/trrio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/trrio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/trxio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/trxio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/trxio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/trxio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/warninp.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/warninp.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/warninp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/writeps.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/writeps.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/writeps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/writeps.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/xdrd.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/xtcio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/xtcio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/xtcio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/xtcio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/xvgr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o -MF CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/centerofmass.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/compiler.cpp.o -MF CMakeFiles/libgromacs.dir/selection/compiler.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/compiler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/compiler.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -MF CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o -MF CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/indexutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/mempool.cpp.o -MF CMakeFiles/libgromacs.dir/selection/mempool.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/mempool.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/mempool.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o -MF CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/nbsearch.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/params.cpp.o -MF CMakeFiles/libgromacs.dir/selection/params.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/params.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/params.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/parsetree.cpp.o -MF CMakeFiles/libgromacs.dir/selection/parsetree.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/parsetree.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parsetree.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/poscalc.cpp.o -MF CMakeFiles/libgromacs.dir/selection/poscalc.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/poscalc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/poscalc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/position.cpp.o -MF CMakeFiles/libgromacs.dir/selection/position.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/position.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/position.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/scanner_internal.cpp.o -MF CMakeFiles/libgromacs.dir/selection/scanner_internal.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/scanner_internal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/scanner_internal.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selection.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selection.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selection.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectioncollection.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectioncollection.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectioncollection.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectionoption.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectionoption.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectionoption.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectionoptionbehavior.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectionoptionbehavior.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectionoptionbehavior.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectionoptionbehavior.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectionoptionmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selelem.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selelem.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selelem.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selelem.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selhelp.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selhelp.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selhelp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selhelp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selmethod.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selmethod.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selmethod.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selmethod.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selvalue.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selvalue.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selvalue.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selvalue.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_compare.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_compare.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_compare.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_compare.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_distance.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_distance.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_distance.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_distance.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_insolidangle.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_insolidangle.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_insolidangle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_insolidangle.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_keywords.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_keywords.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_keywords.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_keywords.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_merge.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_merge.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_merge.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_merge.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_permute.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_permute.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_permute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_permute.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_position.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_position.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_position.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_position.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_same.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_same.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_same.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_same.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_simple.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_simple.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_simple.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_simple.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/symrec.cpp.o -MF CMakeFiles/libgromacs.dir/selection/symrec.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/symrec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/symrec.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgromacs.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/libgromacs.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgromacs_d.so.10 -o ../../lib/libgromacs_d.so.10.0.0 @CMakeFiles/libgromacs.dir/objects1.rsp /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so -lm /usr/lib/x86_64-linux-gnu/liblapack.so -lm -lm /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -ldl cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgromacs_d.so.10.0.0 ../../lib/libgromacs_d.so.10 ../../lib/libgromacs_d.so make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 95%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/resourceassignment.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/box.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/context.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/exceptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/gmxcalculatorcpu.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/gmxapi.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/integrator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/interactions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/molecules.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/session.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/particlesequencer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/simulationstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/topologyhelpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/topology.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/virials.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/calculator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/transformations.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/conversions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/convertGmxToNblib.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/util/setup.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_d ../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 95%] Built target gmx cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gmxapi.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi_d.so.0 -o ../../lib/libgmxapi_d.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi_d.so.0.4.0 ../../lib/libgmxapi_d.so.0 ../../lib/libgmxapi_d.so make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 97%] Built target gmxapi cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/nblib.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libnblib_gmx.so.0 -o ../../lib/libnblib_gmx.so.0.1.0 CMakeFiles/nblib.dir/box.cpp.o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o CMakeFiles/nblib.dir/integrator.cpp.o CMakeFiles/nblib.dir/interactions.cpp.o CMakeFiles/nblib.dir/molecules.cpp.o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o CMakeFiles/nblib.dir/particlesequencer.cpp.o CMakeFiles/nblib.dir/particletype.cpp.o CMakeFiles/nblib.dir/simulationstate.cpp.o CMakeFiles/nblib.dir/topologyhelpers.cpp.o CMakeFiles/nblib.dir/topology.cpp.o CMakeFiles/nblib.dir/tpr.cpp.o CMakeFiles/nblib.dir/virials.cpp.o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o CMakeFiles/nblib.dir/util/setup.cpp.o -lm ../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/cmake -E cmake_symlink_library ../../lib/libnblib_gmx.so.0.1.0 ../../lib/libnblib_gmx.so.0 ../../lib/libnblib_gmx.so make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/argon-forces-integration.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/methane-water-integration.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/basic-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [100%] Built target argon-forces-integration cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/methane-water-integration.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/methane-water-integration.dir/link.d "CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o" -o ../../../bin/methane-water-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/basic-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [100%] Built target methane-water-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/basic-dp/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -j42 -C build/basic tests make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/basic/CMakeFiles 78 /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.1/build/basic/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/src/gtest-all.cc make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 0%] Built target energyanalysis [ 0%] Built target scanner [ 0%] Built target internal_rpc_xdr [ 0%] Built target mdrun_objlib [ 0%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend [ 0%] Built target lmfit_objlib [ 5%] Built target thread_mpi [ 5%] Built target release-version-info [ 5%] Built target tng_io_obj make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 5%] Built target options make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 7%] Built target pulling [ 8%] Built target colvars_objlib /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 8%] Built target taskassignment make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 10%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 60%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 62%] Built target nblib [ 62%] Built target gmxapi /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 62%] Built target argon-forces-integration [ 62%] Built target methane-water-integration cd /build/reproducible-path/gromacs-2025.1/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" cd /build/reproducible-path/gromacs-2025.1/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 62%] Built target gtest /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/external/googletest/googlemock /build/reproducible-path/gromacs-2025.1/build/basic/src/external/googletest/googlemock/CMakeFiles/gmock.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/external/googletest/googlemock && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_CAN_STREAM_RESULTS=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -D_GNU_SOURCE=1 -Dgmock_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -MD -MT src/external/googletest/googlemock/CMakeFiles/gmock.dir/src/gmock-all.cc.o -MF CMakeFiles/gmock.dir/src/gmock-all.cc.o.d -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/src/gmock-all.cc cd /build/reproducible-path/gromacs-2025.1/build/basic/src/external/googletest/googlemock && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmock.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gmock.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmock.so.1.13.0 -o ../../../../lib/libgmock.so.1.13.0 "CMakeFiles/gmock.dir/src/gmock-all.cc.o" ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/external/googletest/googlemock && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgmock.so make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 62%] Built target gmock /usr/bin/make -f src/testutils/CMakeFiles/testutils.dir/build.make src/testutils/CMakeFiles/testutils.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/testutils /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/CMakeFiles/testutils.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/testutils/CMakeFiles/testutils.dir/build.make src/testutils/CMakeFiles/testutils.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/cmdlinetest.cpp.o -MF CMakeFiles/testutils.dir/cmdlinetest.cpp.o.d -o CMakeFiles/testutils.dir/cmdlinetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/cmdlinetest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/conftest.cpp.o -MF CMakeFiles/testutils.dir/conftest.cpp.o.d -o CMakeFiles/testutils.dir/conftest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/conftest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/filematchers.cpp.o -MF CMakeFiles/testutils.dir/filematchers.cpp.o.d -o CMakeFiles/testutils.dir/filematchers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/filematchers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/interactivetest.cpp.o -MF CMakeFiles/testutils.dir/interactivetest.cpp.o.d -o CMakeFiles/testutils.dir/interactivetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/interactivetest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/loggertest.cpp.o -MF CMakeFiles/testutils.dir/loggertest.cpp.o.d -o CMakeFiles/testutils.dir/loggertest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/loggertest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/mpi_printer.cpp.o -MF CMakeFiles/testutils.dir/mpi_printer.cpp.o.d -o CMakeFiles/testutils.dir/mpi_printer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/mpi_printer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/mpitest.cpp.o -MF CMakeFiles/testutils.dir/mpitest.cpp.o.d -o CMakeFiles/testutils.dir/mpitest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/mpitest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/refdata.cpp.o -MF CMakeFiles/testutils.dir/refdata.cpp.o.d -o CMakeFiles/testutils.dir/refdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/refdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/refdata_xml.cpp.o -MF CMakeFiles/testutils.dir/refdata_xml.cpp.o.d -o CMakeFiles/testutils.dir/refdata_xml.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/refdata_xml.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/simulationdatabase.cpp.o -MF CMakeFiles/testutils.dir/simulationdatabase.cpp.o.d -o CMakeFiles/testutils.dir/simulationdatabase.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/stdiohelper.cpp.o -MF CMakeFiles/testutils.dir/stdiohelper.cpp.o.d -o CMakeFiles/testutils.dir/stdiohelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/stdiohelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/stringtest.cpp.o -MF CMakeFiles/testutils.dir/stringtest.cpp.o.d -o CMakeFiles/testutils.dir/stringtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/stringtest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/testasserts.cpp.o -MF CMakeFiles/testutils.dir/testasserts.cpp.o.d -o CMakeFiles/testutils.dir/testasserts.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/testasserts.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/testfilemanager.cpp.o -MF CMakeFiles/testutils.dir/testfilemanager.cpp.o.d -o CMakeFiles/testutils.dir/testfilemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/testfilemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/testfileredirector.cpp.o -MF CMakeFiles/testutils.dir/testfileredirector.cpp.o.d -o CMakeFiles/testutils.dir/testfileredirector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/testfileredirector.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/test_device.cpp.o -MF CMakeFiles/testutils.dir/test_device.cpp.o.d -o CMakeFiles/testutils.dir/test_device.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/test_device.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/test_hardware_environment.cpp.o -MF CMakeFiles/testutils.dir/test_hardware_environment.cpp.o.d -o CMakeFiles/testutils.dir/test_hardware_environment.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/test_hardware_environment.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/testinit.cpp.o -MF CMakeFiles/testutils.dir/testinit.cpp.o.d -o CMakeFiles/testutils.dir/testinit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/testinit.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/testmatchers.cpp.o -MF CMakeFiles/testutils.dir/testmatchers.cpp.o.d -o CMakeFiles/testutils.dir/testmatchers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/testmatchers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/testoptions.cpp.o -MF CMakeFiles/testutils.dir/testoptions.cpp.o.d -o CMakeFiles/testutils.dir/testoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/testoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/textblockmatchers.cpp.o -MF CMakeFiles/testutils.dir/textblockmatchers.cpp.o.d -o CMakeFiles/testutils.dir/textblockmatchers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/textblockmatchers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/topologyhelpers.cpp.o -MF CMakeFiles/testutils.dir/topologyhelpers.cpp.o.d -o CMakeFiles/testutils.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/topologyhelpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/tprfilegenerator.cpp.o -MF CMakeFiles/testutils.dir/tprfilegenerator.cpp.o.d -o CMakeFiles/testutils.dir/tprfilegenerator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tprfilegenerator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/trajectoryreader.cpp.o -MF CMakeFiles/testutils.dir/trajectoryreader.cpp.o.d -o CMakeFiles/testutils.dir/trajectoryreader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/trajectoryreader.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/xvgtest.cpp.o -MF CMakeFiles/testutils.dir/xvgtest.cpp.o.d -o CMakeFiles/testutils.dir/xvgtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/xvgtest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o -MF CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o.d -o CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2/tinyxml2.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/cmake -P CMakeFiles/testutils.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils.dir/link.txt --verbose=1 /usr/bin/ar qc ../../lib/libtestutils.a CMakeFiles/testutils.dir/cmdlinetest.cpp.o CMakeFiles/testutils.dir/conftest.cpp.o CMakeFiles/testutils.dir/filematchers.cpp.o CMakeFiles/testutils.dir/interactivetest.cpp.o CMakeFiles/testutils.dir/loggertest.cpp.o CMakeFiles/testutils.dir/mpi_printer.cpp.o CMakeFiles/testutils.dir/mpitest.cpp.o CMakeFiles/testutils.dir/refdata.cpp.o CMakeFiles/testutils.dir/refdata_xml.cpp.o CMakeFiles/testutils.dir/simulationdatabase.cpp.o CMakeFiles/testutils.dir/stdiohelper.cpp.o CMakeFiles/testutils.dir/stringtest.cpp.o CMakeFiles/testutils.dir/testasserts.cpp.o CMakeFiles/testutils.dir/testfilemanager.cpp.o CMakeFiles/testutils.dir/testfileredirector.cpp.o CMakeFiles/testutils.dir/test_device.cpp.o CMakeFiles/testutils.dir/test_hardware_environment.cpp.o CMakeFiles/testutils.dir/testinit.cpp.o CMakeFiles/testutils.dir/testmatchers.cpp.o CMakeFiles/testutils.dir/testoptions.cpp.o CMakeFiles/testutils.dir/textblockmatchers.cpp.o CMakeFiles/testutils.dir/topologyhelpers.cpp.o CMakeFiles/testutils.dir/tprfilegenerator.cpp.o CMakeFiles/testutils.dir/trajectoryreader.cpp.o CMakeFiles/testutils.dir/xvgtest.cpp.o CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o /usr/bin/ranlib ../../lib/libtestutils.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 64%] Built target testutils /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/depend /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/timing/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/testsystems.cpp /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/interactivetest.cpp.o -MF CMakeFiles/testutils-test.dir/interactivetest.cpp.o.d -o CMakeFiles/testutils-test.dir/interactivetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tests/interactivetest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tests/mpitest.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpot.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/naming.cpp.o -MF CMakeFiles/testutils-test.dir/naming.cpp.o.d -o CMakeFiles/testutils-test.dir/naming.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tests/naming.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/arrayref.cpp.o -MF CMakeFiles/utility-test.dir/arrayref.cpp.o.d -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/arrayref.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/calc_verletbuf.cpp /usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/energyreader.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build /usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/awh_setup.cpp /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvars.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/bonded.cpp /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests/mock_helptopic.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedOptions.cpp /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/tests/electricfield.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/exclusions.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/pairlist.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/hashedmap.cpp.o -MF CMakeFiles/domdec-test.dir/hashedmap.cpp.o.d -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests/hashedmap.cpp /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmebsplinetest.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests/haloexchange_mpi.cpp /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/clfftinitializer.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -MF CMakeFiles/hardware-test.dir/cpuinfo.cpp.o.d -o CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests/cpuinfo.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/fft.cpp.o -MF CMakeFiles/fft-test.dir/fft.cpp.o.d -o CMakeFiles/fft-test.dir/fft.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -MF CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o.d -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/arrayrefwithpadding.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -MF CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o.d -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/accessor_policy.cpp /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/enerdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/enerdata.cpp /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -MF CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o.d -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/abstractoptionstorage.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/com.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/exponentialdistribution.cpp /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/manager.cpp.o -MF CMakeFiles/restraintpotential-test.dir/manager.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/manager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/tests/manager.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/tests/usergpuids.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/tests/splinetable.cpp /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/timing.cpp.o -MF CMakeFiles/timing-test.dir/timing.cpp.o.d -o CMakeFiles/timing-test.dir/timing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/tests/timing.cpp /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/tests/pull.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/device_availability.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmmtopologypreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/pairs.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-mpi-test.dir/link.d "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 64%] Built target utility-mpi-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/kernel_test.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extents.cpp.o -MF CMakeFiles/mdspan-test.dir/extents.cpp.o.d -o CMakeFiles/mdspan-test.dir/extents.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/extents.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/booltype.cpp.o -MF CMakeFiles/utility-test.dir/booltype.cpp.o.d -o CMakeFiles/utility-test.dir/booltype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/booltype.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests/hardwaretopology.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpotoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -MF CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o.d -o CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/observablesreducer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/energycomparison.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests/localatomsetmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/device_stream_manager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarsoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/gammadistribution.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/calcvir.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-gpu-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/restraintpotential-test.dir/link.d "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 64%] Built target restraintpotential-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/kernelsetup.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-gpu-test.dir/link.d "CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o" "CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-gpu-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 64%] Built target nbnxm-gpu-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/mshift.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -MF CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/pinnedmemorychecker.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -MF CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/devicetransfers.cpp [ 64%] Built target testutils-mpi-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/device_buffer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extensions.cpp.o -MF CMakeFiles/mdspan-test.dir/extensions.cpp.o.d -o CMakeFiles/mdspan-test.dir/extensions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/extensions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/boxmatrix.cpp.o -MF CMakeFiles/math-test.dir/boxmatrix.cpp.o.d -o CMakeFiles/math-test.dir/boxmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/boxmatrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/bitmask32.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/timing-test.dir/link.d "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 64%] Built target timing-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/bitmask64.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/gpueventsynchronizer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/exclusionblocks.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 64%] Built target plumed_applied_forces-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 64%] Built target applied_forces-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constr.cpp.o -MF CMakeFiles/mdlib-test.dir/constr.cpp.o.d -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/filenameoption.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -MF CMakeFiles/testutils-test.dir/refdata_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tests/refdata_tests.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" /usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 64%] Built target onlinehelp-test-shared cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" /usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 64%] Built target mdrunutility-test-shared cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/layouts.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 64%] Built target pull-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/bitmask128.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/cstringutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -MF CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/hostallocator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias.cpp.o -MF CMakeFiles/awh-test.dir/bias.cpp.o.d -o CMakeFiles/awh-test.dir/bias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/bias.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -DGMX_CP2K=0 -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmmforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmegathertest.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-mpi-test.dir/link.d "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 64%] Built target domdec-mpi-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/taskassignment-test.dir/link.d "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 64%] Built target taskassignment-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesolvetest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests/mockhardwaretopology.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesplinespreadtest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/normaldistribution.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 65%] Built target domdec-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/complex.cpp.o -MF CMakeFiles/math-test.dir/complex.cpp.o.d -o CMakeFiles/math-test.dir/complex.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/complex.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pme.cpp.o -MF CMakeFiles/ewald-test.dir/pme.cpp.o.d -o CMakeFiles/ewald-test.dir/pme.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pme.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -MF CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o.d -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmetestcommon.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/pbc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/mdspan.cpp.o -MF CMakeFiles/mdspan-test.dir/mdspan.cpp.o.d -o CMakeFiles/mdspan-test.dir/mdspan.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/mdspan.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -MF CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/typecasts.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpottopologypreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/seed.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/tabulatednormaldistribution.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constrtestdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o /usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 65%] Built target nblib_test_infrastructure cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/pbcenums.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/position_restraints.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/idef.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/index.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/mtop.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fft-test.dir/link.d "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 65%] Built target fft-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/symtab.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -MF CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o.d -o CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/forcebuffers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tests/testasserts_tests.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biasgrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/multipletimestepping.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -MF CMakeFiles/math-test.dir/coordinatetransformation.cpp.o.d -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/coordinatetransformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/base.cpp.o -MF CMakeFiles/simd-test.dir/base.cpp.o.d -o CMakeFiles/simd-test.dir/base.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/base.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -MF CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o.d -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/bootstrap_loadstore.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/terminationhelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -MF CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o.d -o CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/simd_energy_accumulator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/trajectorycomparison.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpotforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -MF CMakeFiles/nbnxm-test.dir/testsystem.cpp.o.d -o CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/testsystem.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/filenameoptionmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/defaultinitializationallocator.cpp /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/tests/mp11.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/enumerationhelpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/pointers.cpp.o -MF CMakeFiles/compat-test.dir/pointers.cpp.o.d -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/tests/pointers.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 65%] Built target qmmm_applied_forces-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/fixedcapacityvector.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pbcutil-test.dir/link.d "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" [ 65%] Built target pbcutil-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constrtestrunners.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/entropy.cpp.o -MF CMakeFiles/gmxana-test.dir/entropy.cpp.o.d -o CMakeFiles/gmxana-test.dir/entropy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests/entropy.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -MF CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o.d -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests/gmx_chi.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tests/xvgtest_tests.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests/gmx_mindist.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/keyvaluetreeserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/option.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 65%] Built target nonbonded-fep-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests/gmx_traj.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/threefry.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_util.cpp.o -MF CMakeFiles/simd-test.dir/scalar_util.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar_math.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 65%] Built target table-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfit.cpp.o -MF CMakeFiles/math-test.dir/densityfit.cpp.o.d -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/densityfit.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 65%] Built target nbnxm-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/ebin.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nnpot_applied_forces-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 65%] Built target mdspan-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/keyvaluetreetransform.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/convparm.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 [ 66%] Built target nnpot_applied_forces-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/optionsassigner.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/compat-test.dir/link.d "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 66%] Built target compat-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/repeatingsection.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biassharing.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/timeunitmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/device_management.cpp.o -MF CMakeFiles/hardware-test.dir/device_management.cpp.o.d -o CMakeFiles/hardware-test.dir/device_management.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests/device_management.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/dofit.cpp.o -MF CMakeFiles/math-test.dir/dofit.cpp.o.d -o CMakeFiles/math-test.dir/dofit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/dofit.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/editconf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/treesupport.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/genconf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/genion.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/genrestr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/exponentialmovingaverage.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/gen_maxwell_velocities.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 66%] Built target listed_forces-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/energydrifttracker.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 66%] Built target colvars_applied_forces-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp [ 66%] Built target testutils-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/readir.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/solvate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF CMakeFiles/topology-test.dir/topsort.cpp.o.d -o CMakeFiles/topology-test.dir/topsort.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/topsort.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 67%] Built target ewald-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/uniformintdistribution.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_floatingpoint.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 67%] Built target density_fitting_applied_forces-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/energyoutput.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 67%] Built target gmxana-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/topdirs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o CMakeFiles/mdlib-test.dir/expanded.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/expanded.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/freeenergyparameters.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biasstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevin.cpp.o -MF CMakeFiles/mdlib-test.dir/langevin.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/langevin.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/friction_metric.cpp.o -MF CMakeFiles/awh-test.dir/friction_metric.cpp.o.d -o CMakeFiles/awh-test.dir/friction_metric.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/friction_metric.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 67%] Built target hardware-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_floatingpoint_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_integer.cpp.o -MF CMakeFiles/simd-test.dir/simd_integer.cpp.o.d -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_integer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/uniformrealdistribution.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdtypes-test.dir/link.d "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 69%] Built target mdtypes-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/functions.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/listoflists.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/autocorr.cpp.o -MF CMakeFiles/correlations-test.dir/autocorr.cpp.o.d -o CMakeFiles/correlations-test.dir/autocorr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests/autocorr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -MF CMakeFiles/correlations-test.dir/correlationdataset.cpp.o.d -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests/correlationdataset.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/expfit.cpp.o -MF CMakeFiles/correlations-test.dir/expfit.cpp.o.d -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests/expfit.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -MF CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o.d -o CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests/manyautocorrelation.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_math.cpp.o -MF CMakeFiles/simd-test.dir/simd_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_math.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_memory.cpp /usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o /usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 69%] Built target mdrun_test_infrastructure cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/gausstransform.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/densityfittingforce.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_vector_operations.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4.cpp.o -MF CMakeFiles/simd-test.dir/simd4.cpp.o.d -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd4.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd4_floatingpoint.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_math.cpp.o -MF CMakeFiles/simd-test.dir/simd4_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd4_math.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd4_vector_operations.cpp /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/datatest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/logger.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/message_string_collector.cpp.o -MF CMakeFiles/utility-test.dir/message_string_collector.cpp.o.d -o CMakeFiles/utility-test.dir/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/message_string_collector.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/path.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/physicalnodecommunicator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/range.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 70%] Built target topology-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/langevintestdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/langevintestrunners.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/scope_guard.cpp.o -MF CMakeFiles/utility-test.dir/scope_guard.cpp.o.d -o CMakeFiles/utility-test.dir/scope_guard.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/scope_guard.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/mock_datamodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/invertmatrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/matrix.cpp.o -MF CMakeFiles/math-test.dir/matrix.cpp.o.d -o CMakeFiles/math-test.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/matrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/multidimarray.cpp.o -MF CMakeFiles/math-test.dir/multidimarray.cpp.o.d -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/multidimarray.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/strconvert.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/neldermead.cpp.o -MF CMakeFiles/math-test.dir/neldermead.cpp.o.d -o CMakeFiles/math-test.dir/neldermead.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/neldermead.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrog.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/builder.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 71%] Built target correlations-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrogtestdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 71%] Built target random-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/outputadapters.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -MF CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o.d -o CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/optimization.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/paddedvector.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/stringutil.cpp /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/energyterm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -MF CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/legacyenergy.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/template_mp.cpp.o -MF CMakeFiles/utility-test.dir/template_mp.cpp.o.d -o CMakeFiles/utility-test.dir/template_mp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/template_mp.cpp /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/register.cpp.o -MF CMakeFiles/coordinateio-test.dir/register.cpp.o.d -o CMakeFiles/coordinateio-test.dir/register.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/register.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o CMakeFiles/tool-test.dir/dump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/dump.cpp /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/convert-tpr-with-leaks.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/requirements.cpp.o -MF CMakeFiles/coordinateio-test.dir/requirements.cpp.o.d -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/requirements.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxpreprocess-test.dir/link.d "CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 73%] Built target gmxpreprocess-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/parrinellorahman.cpp /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/checkpoint.cpp.o -MF CMakeFiles/fileio-test.dir/checkpoint.cpp.o.d -o CMakeFiles/fileio-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/checkpoint.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/setatoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/setbothtime.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/indexutil.cpp.o -MF CMakeFiles/selection-test.dir/indexutil.cpp.o.d -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/indexutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/nbsearch.cpp.o -MF CMakeFiles/selection-test.dir/nbsearch.cpp.o.d -o CMakeFiles/selection-test.dir/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/nbsearch.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/poscalc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF CMakeFiles/selection-test.dir/selectioncollection.cpp.o.d -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/selectioncollection.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/selectionoption.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/toputils.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/helpwriting.cpp.o -MF CMakeFiles/tool-test.dir/helpwriting.cpp.o.d -o CMakeFiles/tool-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/helpwriting.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/textreader.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 73%] Built target pdb2gmx1-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF CMakeFiles/utility-test.dir/textwriter.cpp.o.d -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/textwriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/make_ndx.cpp.o -MF CMakeFiles/tool-test.dir/make_ndx.cpp.o.d -o CMakeFiles/tool-test.dir/make_ndx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/make_ndx.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 73%] Built target pdb2gmx2-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/report_methods.cpp.o -MF CMakeFiles/tool-test.dir/report_methods.cpp.o.d -o CMakeFiles/tool-test.dir/report_methods.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/report_methods.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/confio.cpp.o -MF CMakeFiles/fileio-test.dir/confio.cpp.o.d -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/confio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filemd5.cpp.o -MF CMakeFiles/fileio-test.dir/filemd5.cpp.o.d -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/filemd5.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filetypes.cpp.o -MF CMakeFiles/fileio-test.dir/filetypes.cpp.o.d -o CMakeFiles/fileio-test.dir/filetypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/filetypes.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/settle.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 73%] Built target energyanalysis-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/settletestdata.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 74%] Built target awh-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/settletestrunners.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/shake.cpp.o -MF CMakeFiles/mdlib-test.dir/shake.cpp.o.d -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/shake.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/matio.cpp.o -MF CMakeFiles/fileio-test.dir/matio.cpp.o.d -o CMakeFiles/fileio-test.dir/matio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/matio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -MF CMakeFiles/fileio-test.dir/mrcserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/mrcserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/setstarttime.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test-with-leaks.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/typetraits.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gpu_utils-test.dir/link.d "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 75%] Built target gpu_utils-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/mrcdensitymap.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test-with-leaks.dir/link.d "CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o" "CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test-with-leaks ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/mrcdensitymapheader.cpp [ 75%] Built target tool-test-with-leaks cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/readinp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/trjconv.cpp.o -MF CMakeFiles/tool-test.dir/trjconv.cpp.o.d -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/trjconv.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/convert-tpr.cpp.o -MF CMakeFiles/tool-test.dir/convert-tpr.cpp.o.d -o CMakeFiles/tool-test.dir/convert-tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/convert-tpr.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -MF CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/compressed_x_output.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/helpwriting.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/timecontrol.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/vectypes.cpp.o -MF CMakeFiles/math-test.dir/vectypes.cpp.o.d -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/vectypes.cpp [ 76%] Built target pdb2gmx3-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/simulationsignal.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -MF CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/outputfiles.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/densityfittingmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF CMakeFiles/fileio-test.dir/tngio.cpp.o.d -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/tngio.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 78%] Built target simd-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/interactiveMD.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -MF CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/checkpoint.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/mimic.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/xvgio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -MF CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/trajectory_writing.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/settimestep.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -MF CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o.d -o CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multiple_time_stepping.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -MF CMakeFiles/mdrun-test.dir/swapcoords.cpp.o.d -o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/swapcoords.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/updategroups.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/updategroupscog.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constrtestrunners_gpu.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -MF CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o.d -o CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/mdgpugraph.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/dispersion_correction.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -MF CMakeFiles/coordinateio-test.dir/testmodule.cpp.o.d -o CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/testmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -MF CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/exactcontinuation.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -MF CMakeFiles/mdrun-io-test.dir/grompp.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/grompp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -MF CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/initialconstraints.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/ewaldsurfaceterm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -MF CMakeFiles/mdrun-test.dir/freezegroups.cpp.o.d -o CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/freezegroups.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/minimize.cpp.o -MF CMakeFiles/minimize-test.dir/minimize.cpp.o.d -o CMakeFiles/minimize-test.dir/minimize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/minimize.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -MF CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o.d -o CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/constantacceleration.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 79%] Built target options-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/termination.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/orires.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/boxdeformation.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/nonbonded_bench.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/tpitest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/normalmodes.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/rerun.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/wholemoleculetransform.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simple_mdrun.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multisim.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multisimtest.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multisimtest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/replicaexchange.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/mimic.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/replicaexchange_equivalence.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multisimtest.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp [ 79%] Built target mdrun-modules-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pmetest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 80%] Built target mdrun-output-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test.dir/link.d "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" [ 80%] Built target tool-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_basic.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_constraints.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/expandedensemble.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/freeenergy.cpp /usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" /usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp [ 80%] Built target analysisdata-test-shared cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_coupling.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pull.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pull_rotation.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulator.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/virtualsites.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/restraint.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 80%] Built target mdrun-single-rank-algorithms-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow/tests/workflow.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/integrator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" [ 80%] Built target coordinateio-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/box.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 80%] Built target mdrun-tpi-test cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/interactions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/particletype.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/pbcholder.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/molecules.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdlib-test.dir/link.d "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/langevin.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrog.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o" "CMakeFiles/mdlib-test.dir/settle.cpp.o" "CMakeFiles/mdlib-test.dir/settletestdata.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/shake.cpp.o" "CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o" "CMakeFiles/mdlib-test.dir/updategroups.cpp.o" "CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o" "CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 83%] Built target mdlib-test cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/nbnxmsetup.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 84%] Built target fileio-test cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/topology.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/virials.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/runner.cpp /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/status.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/gmxcalculator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/stopsignaler.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/system.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/version.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/nbkernelsystem.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 84%] Built target minimize-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/bondtypes.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/gmxcalculator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/simstate.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 84%] Built target mdrun-io-test cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/scope_guard.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 85%] Built target workflow-details-test cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/helpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 [ 87%] Built target utility-test cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/listedtesthelpers.cpp /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/util/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/util/tests/setup.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/util/tests/traits.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 88%] Built target mdrun-test cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 88%] Built target mdrun-multisim-test cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/kernels.cpp /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" [ 88%] Built target mdrun-mpi-pme-test /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/typetests.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp [ 88%] Built target mdrun-non-integrator-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/calculator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/conversions.cpp /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/shiftforces.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/threadaffinity.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/transformations.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 88%] Built target mdrun-multisim-replex-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 88%] Built target mdrun-mpi-test cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build [ 88%] Built target mdrun-coordination-coupling-test make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 88%] Built target mdrun-coordination-basic-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlineparser.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 88%] Built target nblib-tpr-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/filenm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/pargs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests/helpformat.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/analysisdata.cpp [ 88%] Built target mdrun-coordination-constraints-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests/helpmanager.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 88%] Built target nblib-util-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests/helpwritercontext.cpp /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/moduletest.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/arraydata.cpp [ 88%] Built target selection-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/angle.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/average.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF CMakeFiles/analysisdata-test.dir/histogram.cpp.o.d -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/histogram.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/distance.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/dssp.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 88%] Built target mdrun-simulator-comparison-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 88%] Built target mdrun-rotation-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.cpp [ 88%] Built target gmxapi-test cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/gyrate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/hbond.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/msd.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/lifetime.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integration-test.dir/link.d "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 88%] Built target nblib-integration-test [ 88%] Built target nblib-integrator-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/pairdist.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/rdf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/sasa.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/select.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/scattering.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/surfacearea.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 88%] Built target mdrunutility-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trajectory.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/unionfind.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 88%] Built target mdrun-vsites-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 89%] Built target onlinehelp-test [ 91%] Built target mdrunutility-mpi-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 92%] Built target mdrun-fep-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 93%] Built target mdrun-multisim-replex-equivalence-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 [ 93%] Built target plumed_md-test /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 94%] Built target commandline-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 94%] Built target mdrun-pull-test /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 96%] Built target math-test cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-setup-test.dir/link.d "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 97%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 97%] Built target nblib-tests cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 97%] Built target analysisdata-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 98%] Built target trajectoryanalysis-test /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [100%] Built target nblib-listed-forces-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/CMakeFiles/tests.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'CMakeFiles/tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [100%] Built target tests make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/basic/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' (cd build/basic; LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.1/build/basic/lib ctest -V) UpdateCTestConfiguration from :/build/reproducible-path/gromacs-2025.1/build/basic/DartConfiguration.tcl Parse Config file:/build/reproducible-path/gromacs-2025.1/build/basic/DartConfiguration.tcl UpdateCTestConfiguration from :/build/reproducible-path/gromacs-2025.1/build/basic/DartConfiguration.tcl Parse Config file:/build/reproducible-path/gromacs-2025.1/build/basic/DartConfiguration.tcl Test project /build/reproducible-path/gromacs-2025.1/build/basic Constructing a list of tests Done constructing a list of tests Updating test list for fixtures Added 0 tests to meet fixture requirements Checking test dependency graph... Checking test dependency graph end test 1 Start 1: GmxapiExternalInterfaceTests 1: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/gmxapi-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/GmxapiExternalInterfaceTests.xml" 1: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests 1: Test timeout computed to be: 600 1: [==========] Running 9 tests from 1 test suite. 1: [----------] Global test environment set-up. 1: [----------] 9 tests from GmxApiTest 1: [ RUN ] GmxApiTest.ApiRunnerRestrainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: 1: NOTE 1 [file spc_and_methane.top, line 33]: 1: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 1: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 1: the time step of 2.0e-03 ps. 1: Maybe you forgot to change the constraints mdp option. 1: 1: Number of degrees of freedom in T-Coupling group System is 18.00 1: 1: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: 1: You are using a plain Coulomb cut-off, which might produce artifacts. 1: You might want to consider using PME electrostatics. 1: 1: 1: 1: There were 2 NOTEs 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: 1: Using 1 MPI thread 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. 1: Setting the LD random seed to -8804362 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: 1: Generated 331705 of the 331705 1-4 parameter combinations 1: 1: Excluding 2 bonded neighbours molecule type 'SOL' 1: 1: Excluding 3 bonded neighbours molecule type 'methane' 1: 1: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 1: 1: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 1: 1: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 1: 1: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 1: 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data 1: 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 0.025 0.013 198.7 1: (ns/day) (hour/ns) 1: Performance: 40.236 0.596 1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (266 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: 1: NOTE 1 [file spc_and_methane.top, line 33]: 1: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 1: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 1: the time step of 2.0e-03 ps. 1: Maybe you forgot to change the constraints mdp option. 1: 1: Number of degrees of freedom in T-Coupling group System is 18.00 1: 1: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: 1: You are using a plain Coulomb cut-off, which might produce artifacts. 1: You might want to consider using PME electrostatics. 1: 1: 1: 1: There were 2 NOTEs 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: 1: Using 1 MPI thread 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. 1: Setting the LD random seed to -210026497 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: 1: Generated 331705 of the 331705 1-4 parameter combinations 1: 1: Excluding 2 bonded neighbours molecule type 'SOL' 1: 1: Excluding 3 bonded neighbours molecule type 'methane' 1: 1: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 1: 1: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 1: 1: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 1: 1: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 1: 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data 1: 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 0.023 0.012 199.0 1: (ns/day) (hour/ns) 1: Performance: 43.208 0.555 1: [ OK ] GmxApiTest.RunnerBasicMD (296 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: 1: NOTE 1 [file spc_and_methane.top, line 33]: 1: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 1: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 1: the time step of 2.0e-03 ps. 1: Maybe you forgot to change the constraints mdp option. 1: 1: Number of degrees of freedom in T-Coupling group System is 18.00 1: 1: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: 1: You are using a plain Coulomb cut-off, which might produce artifacts. 1: You might want to consider using PME electrostatics. 1: 1: 1: 1: There were 2 NOTEs 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: 1: Using 1 MPI thread 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 20 steps, 0.0 ps. 1: 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: 1: Setting the LD random seed to -810057985 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: 1: Generated 331705 of the 331705 1-4 parameter combinations 1: 1: Excluding 2 bonded neighbours molecule type 'SOL' 1: 1: Excluding 3 bonded neighbours molecule type 'methane' 1: 1: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 1: 1: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 1: 1: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 1: 1: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 1: 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data 1: 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 0.022 0.011 198.8 1: (ns/day) (hour/ns) 1: Performance: 322.847 0.074 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: 1: Using 1 MPI thread 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 20 steps, 0.0 ps. 1: 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 0.016 0.008 198.7 1: (ns/day) (hour/ns) 1: Performance: 432.420 0.056 1: [ OK ] GmxApiTest.RunnerReinitialize (278 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: 1: NOTE 1 [file spc_and_methane.top, line 33]: 1: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 1: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 1: the time step of 2.0e-03 ps. 1: Maybe you forgot to change the constraints mdp option. 1: 1: Number of degrees of freedom in T-Coupling group System is 18.00 1: 1: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: 1: You are using a plain Coulomb cut-off, which might produce artifacts. 1: You might want to consider using PME electrostatics. 1: 1: 1: 1: There were 2 NOTEs 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: 1: Using 1 MPI thread 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. 1: Setting the LD random seed to -4229125 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: 1: Generated 331705 of the 331705 1-4 parameter combinations 1: 1: Excluding 2 bonded neighbours molecule type 'SOL' 1: 1: Excluding 3 bonded neighbours molecule type 'methane' 1: 1: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 1: 1: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 1: 1: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 1: 1: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 1: 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data 1: 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 0.018 0.009 198.6 1: (ns/day) (hour/ns) 1: Performance: 55.174 0.435 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Setting nsteps to 4 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: 1: Using 1 MPI thread 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 1: Input file: 1: Run start step 0 1: Run start time 0 ps 1: Step to be made during run 2 1: Runtime for the run 0.00390625 ps 1: Run end step 2 1: Run end time 0.00390625 ps 1: 1: 1: Output file: 1: Run start step 0 1: Run start time 0 ps 1: Step to be made during run 4 1: Runtime for the run 0.0078125 ps 1: Run end step 4 1: Run end time 0.0078125 ps 1: 1: 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 0.015 0.008 199.4 1: (ns/day) (hour/ns) 1: Performance: 66.334 0.362 1: 1: [ OK ] GmxApiTest.RunnerChainedMD (286 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient 1: Generating 1-4 interactions: fudge = 0.5 1: 1: NOTE 1 [file spc_and_methane.top, line 33]: 1: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 1: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 1: the time step of 2.0e-03 ps. 1: Maybe you forgot to change the constraints mdp option. 1: 1: Number of degrees of freedom in T-Coupling group System is 18.00 1: 1: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: 1: You are using a plain Coulomb cut-off, which might produce artifacts. 1: You might want to consider using PME electrostatics. 1: 1: 1: 1: There were 2 NOTEs 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 1: 1: Using 1 MPI thread 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. 1: Setting the LD random seed to -110780417 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: 1: Generated 331705 of the 331705 1-4 parameter combinations 1: 1: Excluding 2 bonded neighbours molecule type 'SOL' 1: 1: Excluding 3 bonded neighbours molecule type 'methane' 1: 1: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 1: 1: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 1: 1: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 1: 1: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 1: 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data 1: 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 0.018 0.009 199.1 1: (ns/day) (hour/ns) 1: Performance: 92.820 0.259 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 1: 1: 1: Using 1 MPI thread 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 0.020 0.010 199.2 1: (ns/day) (hour/ns) 1: Performance: 33.985 0.706 1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (305 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: 1: NOTE 1 [file spc_and_methane.top, line 33]: 1: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 1: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 1: the time step of 2.0e-03 ps. 1: Maybe you forgot to change the constraints mdp option. 1: 1: Number of degrees of freedom in T-Coupling group System is 18.00 1: 1: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: 1: You are using a plain Coulomb cut-off, which might produce artifacts. 1: You might want to consider using PME electrostatics. 1: 1: 1: 1: There were 2 NOTEs 1: Setting the LD random seed to 736247803 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: 1: Generated 331705 of the 331705 1-4 parameter combinations 1: 1: Excluding 2 bonded neighbours molecule type 'SOL' 1: 1: Excluding 3 bonded neighbours molecule type 'methane' 1: 1: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 1: 1: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 1: 1: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 1: 1: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 1: 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data 1: [ OK ] GmxApiTest.SystemConstruction (221 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) 1: [----------] 9 tests from GmxApiTest (1654 ms total) 1: 1: [----------] Global test environment tear-down 1: [==========] 9 tests from 1 test suite ran. (1692 ms total) 1: [ PASSED ] 9 tests. 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 1.71 sec test 2 Start 2: GmxapiInternalInterfaceTests 2: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/workflow-details-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/GmxapiInternalInterfaceTests.xml" 2: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/workflow/tests 2: Test timeout computed to be: 600 2: [==========] Running 2 tests from 1 test suite. 2: [----------] Global test environment set-up. 2: [----------] 2 tests from GmxApiTest 2: [ RUN ] GmxApiTest.BuildApiWorkflowImpl 2: Generating 1-4 interactions: fudge = 0.5 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: 2: There were 2 NOTEs 2: Setting the LD random seed to -1118906449 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data 2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (219 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: 2: There were 2 NOTEs 2: Setting the LD random seed to -17924113 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data 2: [ OK ] GmxApiTest.CreateApiWorkflow (200 ms) 2: [----------] 2 tests from GmxApiTest (420 ms total) 2: 2: [----------] Global test environment tear-down 2: [==========] 2 tests from 1 test suite ran. (453 ms total) 2: [ PASSED ] 2 tests. 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.47 sec test 3 Start 3: NbLibListedForcesTests 3: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/nblib-listed-forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/NbLibListedForcesTests.xml" 3: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests 3: Test timeout computed to be: 600 3: [==========] Running 44 tests from 22 test suites. 3: [----------] Global test environment set-up. 3: [----------] 8 tests from NBlibTest 3: [ RUN ] NBlibTest.BondTypesOperatorEqualWorks 3: [ OK ] NBlibTest.BondTypesOperatorEqualWorks (0 ms) 3: [ RUN ] NBlibTest.BondTypesLessThanWorks 3: [ OK ] NBlibTest.BondTypesLessThanWorks (0 ms) 3: [ RUN ] NBlibTest.CanSplitListedWork 3: [ OK ] NBlibTest.CanSplitListedWork (0 ms) 3: [ RUN ] NBlibTest.ListedForceBuffer 3: [ OK ] NBlibTest.ListedForceBuffer (0 ms) 3: [ RUN ] NBlibTest.ListedForceCalculatorCanConstruct 3: [ OK ] NBlibTest.ListedForceCalculatorCanConstruct (0 ms) 3: [ RUN ] NBlibTest.GmxToNblibConversionAllTypes 3: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (0 ms) 3: [ RUN ] NBlibTest.EndToEndListedComparison 3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect 3: [ OK ] NBlibTest.shiftForcesAreCorrect (13 ms) 3: [----------] 8 tests from NBlibTest (14 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute 3: [ OK ] Kernels.HarmonicScalarKernelCanCompute (0 ms) 3: [----------] 1 test from Kernels (0 ms total) 3: 3: [----------] 1 test from FourCenter 3: [ RUN ] FourCenter.ListedForcesProperDihedralTest 3: [ OK ] FourCenter.ListedForcesProperDihedralTest (0 ms) 3: [----------] 1 test from FourCenter (0 ms total) 3: 3: [----------] 7 tests from ThreeCenter 3: [ RUN ] ThreeCenter.ListedForcesG96AngleTest 3: [ OK ] ThreeCenter.ListedForcesG96AngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesHarmonicAngleTest 3: [ OK ] ThreeCenter.ListedForcesHarmonicAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesLinearAngleTest 3: [ OK ] ThreeCenter.ListedForcesLinearAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesCrossBondBondTest 3: [ OK ] ThreeCenter.ListedForcesCrossBondBondTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesCrossBondAngleTest 3: [ OK ] ThreeCenter.ListedForcesCrossBondAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesQuarticAngleTest 3: [ OK ] ThreeCenter.ListedForcesQuarticAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesRestrictedAngleTest 3: [ OK ] ThreeCenter.ListedForcesRestrictedAngleTest (0 ms) 3: [----------] 7 tests from ThreeCenter (0 ms total) 3: 3: [----------] 5 tests from TwoCenter 3: [ RUN ] TwoCenter.ListedForcesHarmonicBondTest 3: [ OK ] TwoCenter.ListedForcesHarmonicBondTest (0 ms) 3: [ RUN ] TwoCenter.ListedForcesG96BondTest 3: [ OK ] TwoCenter.ListedForcesG96BondTest (0 ms) 3: [ RUN ] TwoCenter.ListedForcesCubicBondTest 3: [ OK ] TwoCenter.ListedForcesCubicBondTest (0 ms) 3: [ RUN ] TwoCenter.ListedForcesMorseBondTest 3: [ OK ] TwoCenter.ListedForcesMorseBondTest (0 ms) 3: [ RUN ] TwoCenter.ListedForcesFeneBondTest 3: [ OK ] TwoCenter.ListedForcesFeneBondTest (0 ms) 3: [----------] 5 tests from TwoCenter (0 ms total) 3: 3: [----------] 5 tests from ListedExampleData 3: [ RUN ] ListedExampleData.ComputeHarmonicBondForces 3: [ OK ] ListedExampleData.ComputeHarmonicBondForces (0 ms) 3: [ RUN ] ListedExampleData.ComputeHarmonicBondEnergies 3: [ OK ] ListedExampleData.ComputeHarmonicBondEnergies (0 ms) 3: [ RUN ] ListedExampleData.ComputeHarmonicAngleForces 3: [ OK ] ListedExampleData.ComputeHarmonicAngleForces (0 ms) 3: [ RUN ] ListedExampleData.CanReduceForces 3: [ OK ] ListedExampleData.CanReduceForces (0 ms) 3: [ RUN ] ListedExampleData.CanReduceEnergies 3: [ OK ] ListedExampleData.CanReduceEnergies (0 ms) 3: [----------] 5 tests from ListedExampleData (0 ms total) 3: 3: [----------] 1 test from LinearChainDataFixture 3: [ RUN ] LinearChainDataFixture.Multithreading 3: [ OK ] LinearChainDataFixture.Multithreading (0 ms) 3: [----------] 1 test from LinearChainDataFixture (0 ms total) 3: 3: [----------] 2 tests from ListedShims 3: [ RUN ] ListedShims.ParameterConversion 3: [ OK ] ListedShims.ParameterConversion (0 ms) 3: [ RUN ] ListedShims.GmxToNblibConversion 3: [ OK ] ListedShims.GmxToNblibConversion (0 ms) 3: [----------] 2 tests from ListedShims (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/0, where TypeParam = nblib::TwoParameterInteraction 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/0.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/0.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/0 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/1, where TypeParam = nblib::G96BondType 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/1.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/1.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/1 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/2, where TypeParam = nblib::CubicBondType 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/2.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/2.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/2 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/3, where TypeParam = nblib::MorseBondType 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/3.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/3.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/3 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/4, where TypeParam = nblib::TwoParameterInteraction 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/4.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/4.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/4 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/5, where TypeParam = nblib::AngleInteractionType 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/5.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/5.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/5 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/6, where TypeParam = nblib::CosineParamAngle 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/6.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/6.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/6 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/7, where TypeParam = nblib::CosineParamAngle 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/7.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/7.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/7 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/8, where TypeParam = nblib::TwoParameterInteraction 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/8.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/8.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/8 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/9, where TypeParam = nblib::QuarticAngle 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/9.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/9.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/9 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/10, where TypeParam = nblib::CrossBondBond 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/10.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/10.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/10 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/11, where TypeParam = nblib::CrossBondAngle 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/11.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/11.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/11 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/12, where TypeParam = nblib::ProperDihedral 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/12.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/12.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/12 (0 ms total) 3: 3: [----------] 1 test from ListedTransformations 3: [ RUN ] ListedTransformations.SortInteractionIndices 3: [ OK ] ListedTransformations.SortInteractionIndices (0 ms) 3: [----------] 1 test from ListedTransformations (0 ms total) 3: 3: [----------] Global test environment tear-down 3: [==========] 44 tests from 22 test suites ran. (18 ms total) 3: [ PASSED ] 44 tests. 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.03 sec test 4 Start 4: NbLibSamplesTestArgon 4: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/argon-forces-integration 4: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples 4: Test timeout computed to be: 1500 4: initial forces on particle 0: x 0.000000 y 0.000000 z 0.000000 4: final forces on particle 0: x -0.412993 y -1.098256 z -0.113191 4: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 4: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 4/92 Test #4: NbLibSamplesTestArgon ..................... Passed 0.01 sec test 5 Start 5: NbLibSamplesTestMethaneWater 5: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/methane-water-integration 5: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples 5: Test timeout computed to be: 1500 5: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 5: final position of particle 9: x 77.358398 y 5.324913 z -80.600098 5/92 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.01 sec test 6 Start 6: NbLibUtilTests 6: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/nblib-util-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/NbLibUtilTests.xml" 6: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests 6: Test timeout computed to be: 30 6: [==========] Running 16 tests from 2 test suites. 6: [----------] Global test environment set-up. 6: [----------] 6 tests from NBlibTest 6: [ RUN ] NBlibTest.isRealValued 6: [ OK ] NBlibTest.isRealValued (0 ms) 6: [ RUN ] NBlibTest.checkNumericValuesHasNan 6: [ OK ] NBlibTest.checkNumericValuesHasNan (0 ms) 6: [ RUN ] NBlibTest.checkNumericValuesHasInf 6: [ OK ] NBlibTest.checkNumericValuesHasInf (0 ms) 6: [ RUN ] NBlibTest.GeneratedVelocitiesAreCorrect 6: Velocities were taken from a Maxwell distribution at 300 K 6: [ OK ] NBlibTest.GeneratedVelocitiesAreCorrect (0 ms) 6: [ RUN ] NBlibTest.generateVelocitySize 6: Velocities were taken from a Maxwell distribution at 300 K 6: [ OK ] NBlibTest.generateVelocitySize (0 ms) 6: [ RUN ] NBlibTest.generateVelocityCheckNumbers 6: Velocities were taken from a Maxwell distribution at 300 K 6: [ OK ] NBlibTest.generateVelocityCheckNumbers (0 ms) 6: [----------] 6 tests from NBlibTest (0 ms total) 6: 6: [----------] 10 tests from NblibTraitsUtils 6: [ RUN ] NblibTraitsUtils.FuseTwo 6: [ OK ] NblibTraitsUtils.FuseTwo (0 ms) 6: [ RUN ] NblibTraitsUtils.Fuse 6: [ OK ] NblibTraitsUtils.Fuse (0 ms) 6: [ RUN ] NblibTraitsUtils.Repeat 6: [ OK ] NblibTraitsUtils.Repeat (0 ms) 6: [ RUN ] NblibTraitsUtils.FindIndexTuple1 6: [ OK ] NblibTraitsUtils.FindIndexTuple1 (0 ms) 6: [ RUN ] NblibTraitsUtils.FindIndexTuple2 6: [ OK ] NblibTraitsUtils.FindIndexTuple2 (0 ms) 6: [ RUN ] NblibTraitsUtils.FindIndexTypeList1 6: [ OK ] NblibTraitsUtils.FindIndexTypeList1 (0 ms) 6: [ RUN ] NblibTraitsUtils.FindIndexTypeList2 6: [ OK ] NblibTraitsUtils.FindIndexTypeList2 (0 ms) 6: [ RUN ] NblibTraitsUtils.Contains 6: [ OK ] NblibTraitsUtils.Contains (0 ms) 6: [ RUN ] NblibTraitsUtils.FindIndexTupleRepeated 6: [ OK ] NblibTraitsUtils.FindIndexTupleRepeated (0 ms) 6: [ RUN ] NblibTraitsUtils.FindIndexTypeListRepeated 6: [ OK ] NblibTraitsUtils.FindIndexTypeListRepeated (0 ms) 6: [----------] 10 tests from NblibTraitsUtils (0 ms total) 6: 6: [----------] Global test environment tear-down 6: [==========] 16 tests from 2 test suites ran. (0 ms total) 6: [ PASSED ] 16 tests. 6/92 Test #6: NbLibUtilTests ............................ Passed 0.01 sec test 7 Start 7: NbLibSetupTests 7: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/nblib-setup-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/NbLibSetupTests.xml" 7: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests 7: Test timeout computed to be: 600 7: [==========] Running 57 tests from 3 test suites. 7: [----------] Global test environment set-up. 7: [----------] 41 tests from NBlibTest 7: [ RUN ] NBlibTest.CubicBoxCannotHaveNaN 7: [ OK ] NBlibTest.CubicBoxCannotHaveNaN (0 ms) 7: [ RUN ] NBlibTest.CubicBoxCannotHaveInf 7: [ OK ] NBlibTest.CubicBoxCannotHaveInf (0 ms) 7: [ RUN ] NBlibTest.RectangularBoxCannotHaveNaN 7: [ OK ] NBlibTest.RectangularBoxCannotHaveNaN (0 ms) 7: [ RUN ] NBlibTest.RectangularBoxCannotHaveInf 7: [ OK ] NBlibTest.RectangularBoxCannotHaveInf (0 ms) 7: [ RUN ] NBlibTest.CubicBoxWorks 7: [ OK ] NBlibTest.CubicBoxWorks (0 ms) 7: [ RUN ] NBlibTest.BoxEqual 7: [ OK ] NBlibTest.BoxEqual (0 ms) 7: [ RUN ] NBlibTest.NonBondedForceParamsCorrect 7: [ OK ] NBlibTest.NonBondedForceParamsCorrect (0 ms) 7: [ RUN ] NBlibTest.CanMergeInteractions 7: [ OK ] NBlibTest.CanMergeInteractions (0 ms) 7: [ RUN ] NBlibTest.ParticleTypeNameCanBeConstructed 7: [ OK ] NBlibTest.ParticleTypeNameCanBeConstructed (0 ms) 7: [ RUN ] NBlibTest.ParticleTypeMassCanBeConstructed 7: [ OK ] NBlibTest.ParticleTypeMassCanBeConstructed (0 ms) 7: [ RUN ] NBlibTest.PbcHolderWorks 7: [ OK ] NBlibTest.PbcHolderWorks (0 ms) 7: [ RUN ] NBlibTest.CanConstructMoleculeWithoutChargeOrResidueName 7: [ OK ] NBlibTest.CanConstructMoleculeWithoutChargeOrResidueName (0 ms) 7: [ RUN ] NBlibTest.CanConstructMoleculeWithChargeWithoutResidueName 7: [ OK ] NBlibTest.CanConstructMoleculeWithChargeWithoutResidueName (0 ms) 7: [ RUN ] NBlibTest.CanConstructMoleculeWithoutChargeWithResidueName 7: [ OK ] NBlibTest.CanConstructMoleculeWithoutChargeWithResidueName (0 ms) 7: [ RUN ] NBlibTest.CanConstructMoleculeWithChargeWithResidueName 7: [ OK ] NBlibTest.CanConstructMoleculeWithChargeWithResidueName (0 ms) 7: [ RUN ] NBlibTest.CanGetNumParticlesInMolecule 7: [ OK ] NBlibTest.CanGetNumParticlesInMolecule (0 ms) 7: [ RUN ] NBlibTest.CanConstructExclusionListFromNames 7: [ OK ] NBlibTest.CanConstructExclusionListFromNames (0 ms) 7: [ RUN ] NBlibTest.CanConstructExclusionListFromNamesAndIndicesMixed 7: [ OK ] NBlibTest.CanConstructExclusionListFromNamesAndIndicesMixed (0 ms) 7: [ RUN ] NBlibTest.AtWorks 7: [ OK ] NBlibTest.AtWorks (0 ms) 7: [ RUN ] NBlibTest.AtThrows 7: [ OK ] NBlibTest.AtThrows (0 ms) 7: [ RUN ] NBlibTest.MoleculeThrowsSameParticleTypeNameDifferentMass 7: [ OK ] NBlibTest.MoleculeThrowsSameParticleTypeNameDifferentMass (0 ms) 7: [ RUN ] NBlibTest.MoleculeDontThrowsSameParticleTypeNameDifferentMass 7: [ OK ] NBlibTest.MoleculeDontThrowsSameParticleTypeNameDifferentMass (0 ms) 7: [ RUN ] NBlibTest.MoleculeNoThrowsSameParticleTypeName 7: [ OK ] NBlibTest.MoleculeNoThrowsSameParticleTypeName (0 ms) 7: [ RUN ] NBlibTest.CanAddInteractions 7: [ OK ] NBlibTest.CanAddInteractions (0 ms) 7: [ RUN ] NBlibTest.CanAddUreyBradley 7: [ OK ] NBlibTest.CanAddUreyBradley (0 ms) 7: [ RUN ] NBlibTest.TopologyHasNumParticles 7: [ OK ] NBlibTest.TopologyHasNumParticles (0 ms) 7: [ RUN ] NBlibTest.TopologyHasCharges 7: [ OK ] NBlibTest.TopologyHasCharges (0 ms) 7: [ RUN ] NBlibTest.TopologyHasMasses 7: [ OK ] NBlibTest.TopologyHasMasses (0 ms) 7: [ RUN ] NBlibTest.TopologyHasParticleTypes 7: [ OK ] NBlibTest.TopologyHasParticleTypes (0 ms) 7: [ RUN ] NBlibTest.TopologyHasParticleTypeIds 7: [ OK ] NBlibTest.TopologyHasParticleTypeIds (0 ms) 7: [ RUN ] NBlibTest.TopologyThrowsIdenticalParticleType 7: [ OK ] NBlibTest.TopologyThrowsIdenticalParticleType (0 ms) 7: [ RUN ] NBlibTest.TopologyHasExclusions 7: [ OK ] NBlibTest.TopologyHasExclusions (0 ms) 7: [ RUN ] NBlibTest.TopologyHasSequencing 7: [ OK ] NBlibTest.TopologyHasSequencing (0 ms) 7: [ RUN ] NBlibTest.TopologyCanAggregateBonds 7: [ OK ] NBlibTest.TopologyCanAggregateBonds (0 ms) 7: [ RUN ] NBlibTest.TopologyCanSequencePairIDs 7: [ OK ] NBlibTest.TopologyCanSequencePairIDs (0 ms) 7: [ RUN ] NBlibTest.TopologySequenceIdThrows 7: No particle O-Atom in residue SOL in molecule SOL found 7: [ OK ] NBlibTest.TopologySequenceIdThrows (0 ms) 7: [ RUN ] NBlibTest.TopologyCanEliminateDuplicateBonds 7: [ OK ] NBlibTest.TopologyCanEliminateDuplicateBonds (0 ms) 7: [ RUN ] NBlibTest.TopologyListedInteractions 7: [ OK ] NBlibTest.TopologyListedInteractions (0 ms) 7: [ RUN ] NBlibTest.TopologyListedInteractionsMultipleTypes 7: [ OK ] NBlibTest.TopologyListedInteractionsMultipleTypes (0 ms) 7: [ RUN ] NBlibTest.TopologyInvalidParticleInInteractionThrows 7: No particle Iron in residue SOL in molecule SOL found 7: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 7: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 7: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) 7: [----------] 41 tests from NBlibTest (2 ms total) 7: 7: [----------] 15 tests from NbnxmSetupTest 7: [ RUN ] NbnxmSetupTest.findNumEnergyGroups 7: [ OK ] NbnxmSetupTest.findNumEnergyGroups (0 ms) 7: [ RUN ] NbnxmSetupTest.canTranslateBenchmarkEnumAuto 7: [ OK ] NbnxmSetupTest.canTranslateBenchmarkEnumAuto (0 ms) 7: [ RUN ] NbnxmSetupTest.canTranslateBenchmarkEnumNo 7: [ OK ] NbnxmSetupTest.canTranslateBenchmarkEnumNo (0 ms) 7: [ RUN ] NbnxmSetupTest.canTranslateBenchmarkEnum2XM 7: [ OK ] NbnxmSetupTest.canTranslateBenchmarkEnum2XM (0 ms) 7: [ RUN ] NbnxmSetupTest.canTranslateBenchmarkEnum4XM 7: [ OK ] NbnxmSetupTest.canTranslateBenchmarkEnum4XM (0 ms) 7: [ RUN ] NbnxmSetupTest.CheckKernelSetupThrowsAuto 7: [ OK ] NbnxmSetupTest.CheckKernelSetupThrowsAuto (0 ms) 7: [ RUN ] NbnxmSetupTest.CheckKernelSetupThrowsCount 7: [ OK ] NbnxmSetupTest.CheckKernelSetupThrowsCount (0 ms) 7: [ RUN ] NbnxmSetupTest.canCreateKernelSetupPlain 7: [ OK ] NbnxmSetupTest.canCreateKernelSetupPlain (0 ms) 7: [ RUN ] NbnxmSetupTest.canCreateParticleInfoAllVdv 7: [ OK ] NbnxmSetupTest.canCreateParticleInfoAllVdv (0 ms) 7: [ RUN ] NbnxmSetupTest.ewaldCoeffWorks 7: [ OK ] NbnxmSetupTest.ewaldCoeffWorks (0 ms) 7: [ RUN ] NbnxmSetupTest.updateForcerecWorks 7: [ OK ] NbnxmSetupTest.updateForcerecWorks (0 ms) 7: [ RUN ] NbnxmSetupTest.canCheckKernelSetup 7: [ OK ] NbnxmSetupTest.canCheckKernelSetup (0 ms) 7: [ RUN ] NbnxmSetupTest.cannotCreateKernelSetupCPU2XM 7: [ OK ] NbnxmSetupTest.cannotCreateKernelSetupCPU2XM (0 ms) 7: [ RUN ] NbnxmSetupTest.cannotCreateKernelSetupCPU4XM 7: [ OK ] NbnxmSetupTest.cannotCreateKernelSetupCPU4XM (0 ms) 7: [ RUN ] NbnxmSetupTest.CanCreateNbnxmCPU 7: [ OK ] NbnxmSetupTest.CanCreateNbnxmCPU (0 ms) 7: [----------] 15 tests from NbnxmSetupTest (0 ms total) 7: 7: [----------] 1 test from VirialsTest 7: [ RUN ] VirialsTest.computeVirialTensorWorks 7: [ OK ] VirialsTest.computeVirialTensorWorks (0 ms) 7: [----------] 1 test from VirialsTest (0 ms total) 7: 7: [----------] Global test environment tear-down 7: [==========] 57 tests from 3 test suites ran. (3 ms total) 7: [ PASSED ] 57 tests. 7/92 Test #7: NbLibSetupTests ........................... Passed 0.07 sec test 8 Start 8: NbLibTprTests 8: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/nblib-tpr-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/NbLibTprTests.xml" 8: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests 8: Test timeout computed to be: 30 8: [==========] Running 4 tests from 1 test suite. 8: [----------] Global test environment set-up. 8: [----------] 4 tests from TprReaderTest 8: [ RUN ] TprReaderTest.SimDBTprIsCreated 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_SimDBTprIsCreated_input.mdp]: 8: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 8: that with the Verlet scheme, nstlist has no effect on the accuracy of 8: your simulation. 8: 8: 8: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_SimDBTprIsCreated_input.mdp]: 8: Setting nstcalcenergy (100) equal to nstenergy (4) 8: 8: Number of degrees of freedom in T-Coupling group System is 33.00 8: 8: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_SimDBTprIsCreated_input.mdp]: 8: NVE simulation: will use the initial temperature of 68.810 K for 8: determining the Verlet buffer size 8: 8: 8: There were 3 NOTEs 8: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_SimDBTprIsCreated.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 8: Generated 1 of the 1 non-bonded parameter combinations 8: 8: Excluding 1 bonded neighbours molecule type 'Argon' 8: 8: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 8: 8: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 8: 8: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 8: 8: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 8: 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data 8: [ OK ] TprReaderTest.SimDBTprIsCreated (8 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: 8: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 8: that with the Verlet scheme, nstlist has no effect on the accuracy of 8: your simulation. 8: 8: 8: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: 8: Setting nstcalcenergy (100) equal to nstenergy (4) 8: 8: Generating 1-4 interactions: fudge = 0.5 8: Number of degrees of freedom in T-Coupling group System is 9.00 8: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 8: 8: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: 8: NVE simulation: will use the initial temperature of 2573.591 K for 8: determining the Verlet buffer size 8: 8: 8: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: 8: You are using a plain Coulomb cut-off, which might produce artifacts. 8: You might want to consider using PME electrostatics. 8: 8: 8: 8: There were 4 NOTEs 8: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 8: Generated 3 of the 3 non-bonded parameter combinations 8: 8: Generated 3 of the 3 1-4 parameter combinations 8: 8: Excluding 2 bonded neighbours molecule type 'SOL' 8: 8: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 8: 8: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 8: 8: Calculated rlist for 1x1 atom pair-list as 0.906 nm, buffer size 0.206 nm 8: 8: Set rlist, assuming 4x4 atom pair-list, to 0.892 nm, buffer size 0.192 nm 8: 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data 8: [ OK ] TprReaderTest.Spc2Reads (5 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: 8: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 8: that with the Verlet scheme, nstlist has no effect on the accuracy of 8: your simulation. 8: 8: 8: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: 8: Setting nstcalcenergy (100) equal to nstenergy (4) 8: 8: Number of degrees of freedom in T-Coupling group System is 33.00 8: 8: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: 8: NVE simulation: will use the initial temperature of 68.810 K for 8: determining the Verlet buffer size 8: 8: 8: There were 3 NOTEs 8: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 8: Generated 1 of the 1 non-bonded parameter combinations 8: 8: Excluding 1 bonded neighbours molecule type 'Argon' 8: 8: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 8: 8: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 8: 8: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 8: 8: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 8: 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data 8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (5 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: 8: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 8: that with the Verlet scheme, nstlist has no effect on the accuracy of 8: your simulation. 8: 8: 8: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: 8: Setting nstcalcenergy (100) equal to nstenergy (4) 8: 8: Number of degrees of freedom in T-Coupling group System is 33.00 8: 8: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: 8: NVE simulation: will use the initial temperature of 68.810 K for 8: determining the Verlet buffer size 8: 8: 8: There were 3 NOTEs 8: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 8: Generated 1 of the 1 non-bonded parameter combinations 8: 8: Excluding 1 bonded neighbours molecule type 'Argon' 8: 8: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 8: 8: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 8: 8: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 8: 8: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 8: 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data 8: [ OK ] TprReaderTest.FCfromTprDataWorks (5 ms) 8: [----------] 4 tests from TprReaderTest (25 ms total) 8: 8: [----------] Global test environment tear-down 8: [==========] 4 tests from 1 test suite ran. (67 ms total) 8: [ PASSED ] 4 tests. 8/92 Test #8: NbLibTprTests ............................. Passed 0.08 sec test 9 Start 9: NbLibIntegrationTests 9: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/nblib-integration-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/NbLibIntegrationTests.xml" 9: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests 9: Test timeout computed to be: 600 9: [==========] Running 20 tests from 1 test suite. 9: [----------] Global test environment set-up. 9: [----------] 20 tests from NBlibTest 9: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute 9: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) 9: [ RUN ] NBlibTest.ArgonVirialsAreCorrect 9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 9: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect 9: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.SpcMethanolEnergiesAreCorrect 9: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.SpcMethanolForcesAreCorrect 9: [ OK ] NBlibTest.SpcMethanolForcesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.ExpectedNumberOfForces 9: [ OK ] NBlibTest.ExpectedNumberOfForces (0 ms) 9: [ RUN ] NBlibTest.CanIntegrateSystem 9: [ OK ] NBlibTest.CanIntegrateSystem (0 ms) 9: [ RUN ] NBlibTest.UpdateChangesForces 9: [ OK ] NBlibTest.UpdateChangesForces (0 ms) 9: [ RUN ] NBlibTest.ArgonOplsaForcesAreCorrect 9: [ OK ] NBlibTest.ArgonOplsaForcesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.ArgonGromos43A1ForcesAreCorrect 9: [ OK ] NBlibTest.ArgonGromos43A1ForcesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.CanConstructSimulationState 9: [ OK ] NBlibTest.CanConstructSimulationState (0 ms) 9: [ RUN ] NBlibTest.SimulationStateThrowsCoordinateNAN 9: [ OK ] NBlibTest.SimulationStateThrowsCoordinateNAN (0 ms) 9: [ RUN ] NBlibTest.SimulationStateThrowsCoordinateINF 9: [ OK ] NBlibTest.SimulationStateThrowsCoordinateINF (0 ms) 9: [ RUN ] NBlibTest.SimulationStateThrowsVelocityNAN 9: [ OK ] NBlibTest.SimulationStateThrowsVelocityNAN (0 ms) 9: [ RUN ] NBlibTest.SimulationStateThrowsVelocityINF 9: [ OK ] NBlibTest.SimulationStateThrowsVelocityINF (0 ms) 9: [ RUN ] NBlibTest.SimulationStateCanMove 9: [ OK ] NBlibTest.SimulationStateCanMove (0 ms) 9: [ RUN ] NBlibTest.SimulationStateCanAssign 9: [ OK ] NBlibTest.SimulationStateCanAssign (0 ms) 9: [ RUN ] NBlibTest.SimulationStateHasBox 9: [ OK ] NBlibTest.SimulationStateHasBox (0 ms) 9: [ RUN ] NBlibTest.SimulationStateHasCorrectCoordinates 9: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 9: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 9: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) 9: [----------] 20 tests from NBlibTest (5 ms total) 9: 9: [----------] Global test environment tear-down 9: [==========] 20 tests from 1 test suite ran. (5 ms total) 9: [ PASSED ] 20 tests. 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.02 sec test 10 Start 10: NbLibIntegratorTests 10: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/nblib-integrator-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/NbLibIntegratorTests.xml" 10: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests 10: Test timeout computed to be: 600 10: [==========] Running 1 test from 1 test suite. 10: [----------] Global test environment set-up. 10: [----------] 1 test from NBlibTest 10: [ RUN ] NBlibTest.IntegratorWorks 10: [ OK ] NBlibTest.IntegratorWorks (0 ms) 10: [----------] 1 test from NBlibTest (0 ms total) 10: 10: [----------] Global test environment tear-down 10: [==========] 1 test from 1 test suite ran. (0 ms total) 10: [ PASSED ] 1 test. 10/92 Test #10: NbLibIntegratorTests ...................... Passed 0.01 sec test 11 Start 11: TestUtilsUnitTests 11: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/testutils-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/TestUtilsUnitTests.xml" 11: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests 11: Test timeout computed to be: 30 11: [==========] Running 75 tests from 7 test suites. 11: [----------] Global test environment set-up. 11: [----------] 10 tests from InteractiveTestHelperTest 11: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession 11: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (0 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 11: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput 11: [ OK ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput 11: [ OK ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsIncorrectOutput 11: [ OK ] InteractiveTestHelperTest.DetectsIncorrectOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsMissingOutput 11: [ OK ] InteractiveTestHelperTest.DetectsMissingOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsMissingFinalOutput 11: [ OK ] InteractiveTestHelperTest.DetectsMissingFinalOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraOutput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsMissingInput 11: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) 11: [----------] 10 tests from InteractiveTestHelperTest (3 ms total) 11: 11: [----------] 10 tests from NameOfTestFromTupleTest 11: [ RUN ] NameOfTestFromTupleTest.WorksWithEmptyTuple 11: [ OK ] NameOfTestFromTupleTest.WorksWithEmptyTuple (0 ms) 11: [ RUN ] NameOfTestFromTupleTest.WorksWithFormatFunction 11: [ OK ] NameOfTestFromTupleTest.WorksWithFormatFunction (0 ms) 11: [ RUN ] NameOfTestFromTupleTest.WorksWithFormatFunctionOfEnumVariable 11: [ OK ] NameOfTestFromTupleTest.WorksWithFormatFunctionOfEnumVariable (0 ms) 11: [ RUN ] NameOfTestFromTupleTest.RejectsNullptrFormatFunction 11: [ OK ] NameOfTestFromTupleTest.RejectsNullptrFormatFunction (0 ms) 11: [ RUN ] NameOfTestFromTupleTest.WorksWithFormatLambda 11: [ OK ] NameOfTestFromTupleTest.WorksWithFormatLambda (0 ms) 11: [ RUN ] NameOfTestFromTupleTest.WorksWithUseStringFormat 11: [ OK ] NameOfTestFromTupleTest.WorksWithUseStringFormat (0 ms) 11: [ RUN ] NameOfTestFromTupleTest.WorksWithPrefixFormatter 11: [ OK ] NameOfTestFromTupleTest.WorksWithPrefixFormatter (0 ms) 11: [ RUN ] NameOfTestFromTupleTest.WorksWithFormatFunctor 11: [ OK ] NameOfTestFromTupleTest.WorksWithFormatFunctor (0 ms) 11: [ RUN ] NameOfTestFromTupleTest.WorksWithFormatFromEnumerationArray 11: [ OK ] NameOfTestFromTupleTest.WorksWithFormatFromEnumerationArray (0 ms) 11: [ RUN ] NameOfTestFromTupleTest.WorksWithMixtureOfFormatters 11: [ OK ] NameOfTestFromTupleTest.WorksWithMixtureOfFormatters (0 ms) 11: [----------] 10 tests from NameOfTestFromTupleTest (0 ms total) 11: 11: [----------] 3 tests from RefDataFilenameMakerTest 11: [ RUN ] RefDataFilenameMakerTest.WorksWithFormatFunction 11: [ OK ] RefDataFilenameMakerTest.WorksWithFormatFunction (0 ms) 11: [ RUN ] RefDataFilenameMakerTest.WorksWithMixtureOfFormatters 11: [ OK ] RefDataFilenameMakerTest.WorksWithMixtureOfFormatters (0 ms) 11: [ RUN ] RefDataFilenameMakerTest.WorksWithToEmpty 11: [ OK ] RefDataFilenameMakerTest.WorksWithToEmpty (0 ms) 11: [----------] 3 tests from RefDataFilenameMakerTest (0 ms total) 11: 11: [----------] 37 tests from ReferenceDataTest 11: [ RUN ] ReferenceDataTest.HandlesSimpleData 11: [ OK ] ReferenceDataTest.HandlesSimpleData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesFloatingPointData 11: [ OK ] ReferenceDataTest.HandlesFloatingPointData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesPresenceChecks 11: [ OK ] ReferenceDataTest.HandlesPresenceChecks (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesStringBlockData 11: [ OK ] ReferenceDataTest.HandlesStringBlockData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesVectorData 11: [ OK ] ReferenceDataTest.HandlesVectorData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesSequenceData 11: [ OK ] ReferenceDataTest.HandlesSequenceData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesSequenceOfCustomData 11: [ OK ] ReferenceDataTest.HandlesSequenceOfCustomData (0 ms) 11: [ RUN ] ReferenceDataTest.CheckSequenceArrayRef 11: [ OK ] ReferenceDataTest.CheckSequenceArrayRef (0 ms) 11: [ RUN ] ReferenceDataTest.CheckSequenceArrayRefHandlesIncorrectData 11: [ OK ] ReferenceDataTest.CheckSequenceArrayRefHandlesIncorrectData (0 ms) 11: [ RUN ] ReferenceDataTest.CheckSequenceArrayRefHandlesSequenceOfCustomData 11: [ OK ] ReferenceDataTest.CheckSequenceArrayRefHandlesSequenceOfCustomData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesIncorrectData 11: [ OK ] ReferenceDataTest.HandlesIncorrectData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesIncorrectDataType 11: [ OK ] ReferenceDataTest.HandlesIncorrectDataType (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesMissingData 11: [ OK ] ReferenceDataTest.HandlesMissingData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUncheckedData 11: [ OK ] ReferenceDataTest.HandlesUncheckedData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInSequence 11: [ OK ] ReferenceDataTest.HandlesUncheckedDataInSequence (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInCompound 11: [ OK ] ReferenceDataTest.HandlesUncheckedDataInCompound (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesAnys 11: [ OK ] ReferenceDataTest.HandlesAnys (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesKeyValueTree 11: [ OK ] ReferenceDataTest.HandlesKeyValueTree (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeExtraKey 11: [ OK ] ReferenceDataTest.HandlesKeyValueTreeExtraKey (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeMissingKey 11: [ OK ] ReferenceDataTest.HandlesKeyValueTreeMissingKey (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectValue 11: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectValue (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectType 11: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectType (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesMissingReferenceDataFile 11: [ OK ] ReferenceDataTest.HandlesMissingReferenceDataFile (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesSpecialCharactersInStrings 11: [ OK ] ReferenceDataTest.HandlesSpecialCharactersInStrings (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace 11: [ OK ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesEmptyStrings 11: [ OK ] ReferenceDataTest.HandlesEmptyStrings (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock 11: [ OK ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesSequenceItemIndices 11: [ OK ] ReferenceDataTest.HandlesSequenceItemIndices (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData 11: [ OK ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesMultipleNullIds 11: [ OK ] ReferenceDataTest.HandlesMultipleNullIds (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesMultipleComparisonsAgainstNullIds 11: [ OK ] ReferenceDataTest.HandlesMultipleComparisonsAgainstNullIds (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesReadingValues 11: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) 11: [----------] 37 tests from ReferenceDataTest (7 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues 11: [ OK ] FloatingPointDifferenceTest.HandlesEqualValues (0 ms) 11: [ RUN ] FloatingPointDifferenceTest.HandlesFloatValues 11: [ OK ] FloatingPointDifferenceTest.HandlesFloatValues (0 ms) 11: [ RUN ] FloatingPointDifferenceTest.HandlesZerosOfDifferentSign 11: [ OK ] FloatingPointDifferenceTest.HandlesZerosOfDifferentSign (0 ms) 11: [ RUN ] FloatingPointDifferenceTest.HandlesSignComparisonWithZero 11: [ OK ] FloatingPointDifferenceTest.HandlesSignComparisonWithZero (0 ms) 11: [ RUN ] FloatingPointDifferenceTest.HandlesUlpDifferences 11: [ OK ] FloatingPointDifferenceTest.HandlesUlpDifferences (0 ms) 11: [ RUN ] FloatingPointDifferenceTest.HandlesUlpDifferenceAcrossZero 11: [ OK ] FloatingPointDifferenceTest.HandlesUlpDifferenceAcrossZero (0 ms) 11: [ RUN ] FloatingPointDifferenceTest.HandlesNaN 11: [ OK ] FloatingPointDifferenceTest.HandlesNaN (0 ms) 11: [----------] 7 tests from FloatingPointDifferenceTest (0 ms total) 11: 11: [----------] 4 tests from FloatingPointToleranceTest 11: [ RUN ] FloatingPointToleranceTest.UlpTolerance 11: [ OK ] FloatingPointToleranceTest.UlpTolerance (0 ms) 11: [ RUN ] FloatingPointToleranceTest.RelativeToleranceAsFloatingPoint 11: [ OK ] FloatingPointToleranceTest.RelativeToleranceAsFloatingPoint (0 ms) 11: [ RUN ] FloatingPointToleranceTest.RelativeToleranceAsUlp 11: [ OK ] FloatingPointToleranceTest.RelativeToleranceAsUlp (0 ms) 11: [ RUN ] FloatingPointToleranceTest.DefaultFloatTolerance 11: [ OK ] FloatingPointToleranceTest.DefaultFloatTolerance (0 ms) 11: [----------] 4 tests from FloatingPointToleranceTest (0 ms total) 11: 11: [----------] 4 tests from XvgTests 11: [ RUN ] XvgTests.CreateFile 11: [ OK ] XvgTests.CreateFile (0 ms) 11: [ RUN ] XvgTests.CheckMissing 11: [ OK ] XvgTests.CheckMissing (0 ms) 11: [ RUN ] XvgTests.CheckExtra 11: [ OK ] XvgTests.CheckExtra (0 ms) 11: [ RUN ] XvgTests.ReadIncorrect 11: [ OK ] XvgTests.ReadIncorrect (0 ms) 11: [----------] 4 tests from XvgTests (1 ms total) 11: 11: [----------] Global test environment tear-down 11: [==========] 75 tests from 7 test suites ran. (12 ms total) 11: [ PASSED ] 75 tests. 11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.02 sec test 12 Start 12: TestUtilsMpiUnitTests 12: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/testutils-mpi-test "-ntmpi" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/TestUtilsMpiUnitTests.xml" 12: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests 12: Test timeout computed to be: 30 12: [==========] Running 1 test from 1 test suite. 12: [----------] Global test environment set-up. 12: [----------] 1 test from MpiSelfTest 12: [ RUN ] MpiSelfTest.Runs 12: [ OK ] MpiSelfTest.Runs (0 ms) 12: [----------] 1 test from MpiSelfTest (0 ms total) 12: 12: [----------] Global test environment tear-down 12: [==========] 1 test from 1 test suite ran. (0 ms total) 12: [ PASSED ] 1 test. 12/92 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.01 sec test 13 Start 13: UtilityUnitTests 13: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/utility-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/UtilityUnitTests.xml" 13: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests 13: Test timeout computed to be: 30 13: [==========] Running 420 tests from 65 test suites. 13: [----------] Global test environment set-up. 13: [----------] 6 tests from AllocatorTest/0, where TypeParam = gmx::Allocator 13: [ RUN ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment 13: [ OK ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment 13: [ OK ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment 13: [ OK ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/0.Move 13: [ OK ] AllocatorTest/0.Move (0 ms) 13: [ RUN ] AllocatorTest/0.StatelessAllocatorUsesNoMemory 13: [ OK ] AllocatorTest/0.StatelessAllocatorUsesNoMemory (0 ms) 13: [ RUN ] AllocatorTest/0.Comparison 13: [ OK ] AllocatorTest/0.Comparison (0 ms) 13: [----------] 6 tests from AllocatorTest/0 (0 ms total) 13: 13: [----------] 6 tests from AllocatorTest/1, where TypeParam = gmx::Allocator 13: [ RUN ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment 13: [ OK ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment 13: [ OK ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment 13: [ OK ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/1.Move 13: [ OK ] AllocatorTest/1.Move (0 ms) 13: [ RUN ] AllocatorTest/1.StatelessAllocatorUsesNoMemory 13: [ OK ] AllocatorTest/1.StatelessAllocatorUsesNoMemory (0 ms) 13: [ RUN ] AllocatorTest/1.Comparison 13: [ OK ] AllocatorTest/1.Comparison (0 ms) 13: [----------] 6 tests from AllocatorTest/1 (0 ms total) 13: 13: [----------] 6 tests from AllocatorTest/2, where TypeParam = gmx::Allocator 13: [ RUN ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment 13: [ OK ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment 13: [ OK ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment 13: [ OK ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/2.Move 13: [ OK ] AllocatorTest/2.Move (0 ms) 13: [ RUN ] AllocatorTest/2.StatelessAllocatorUsesNoMemory 13: [ OK ] AllocatorTest/2.StatelessAllocatorUsesNoMemory (0 ms) 13: [ RUN ] AllocatorTest/2.Comparison 13: [ OK ] AllocatorTest/2.Comparison (0 ms) 13: [----------] 6 tests from AllocatorTest/2 (0 ms total) 13: 13: [----------] 6 tests from AllocatorTest/3, where TypeParam = gmx::Allocator 13: [ RUN ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment 13: [ OK ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment 13: [ OK ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment 13: [ OK ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/3.Move 13: [ OK ] AllocatorTest/3.Move (0 ms) 13: [ RUN ] AllocatorTest/3.StatelessAllocatorUsesNoMemory 13: [ OK ] AllocatorTest/3.StatelessAllocatorUsesNoMemory (0 ms) 13: [ RUN ] AllocatorTest/3.Comparison 13: [ OK ] AllocatorTest/3.Comparison (0 ms) 13: [----------] 6 tests from AllocatorTest/3 (0 ms total) 13: 13: [----------] 6 tests from AllocatorTest/4, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 13: [ RUN ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment 13: [ OK ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment 13: [ OK ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment 13: [ OK ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/4.Move 13: [ OK ] AllocatorTest/4.Move (0 ms) 13: [ RUN ] AllocatorTest/4.StatelessAllocatorUsesNoMemory 13: [ OK ] AllocatorTest/4.StatelessAllocatorUsesNoMemory (0 ms) 13: [ RUN ] AllocatorTest/4.Comparison 13: [ OK ] AllocatorTest/4.Comparison (0 ms) 13: [----------] 6 tests from AllocatorTest/4 (0 ms total) 13: 13: [----------] 6 tests from AllocatorTest/5, where TypeParam = gmx::Allocator, gmx::PageAlignedAllocationPolicy> 13: [ RUN ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment 13: [ OK ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/5.VectorAllocatesAndResizesWithAlignment 13: [ OK ] AllocatorTest/5.VectorAllocatesAndResizesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/5.VectorAllocatesAndReservesWithAlignment 13: [ OK ] AllocatorTest/5.VectorAllocatesAndReservesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/5.Move 13: [ OK ] AllocatorTest/5.Move (0 ms) 13: [ RUN ] AllocatorTest/5.StatelessAllocatorUsesNoMemory 13: [ OK ] AllocatorTest/5.StatelessAllocatorUsesNoMemory (0 ms) 13: [ RUN ] AllocatorTest/5.Comparison 13: [ OK ] AllocatorTest/5.Comparison (0 ms) 13: [----------] 6 tests from AllocatorTest/5 (0 ms total) 13: 13: [----------] 1 test from AllocatorUntypedTest 13: [ RUN ] AllocatorUntypedTest.Comparison 13: [ OK ] AllocatorUntypedTest.Comparison (0 ms) 13: [----------] 1 test from AllocatorUntypedTest (0 ms total) 13: 13: [----------] 4 tests from EmptyArrayRefTest 13: [ RUN ] EmptyArrayRefTest.IsEmpty 13: [ OK ] EmptyArrayRefTest.IsEmpty (0 ms) 13: [ RUN ] EmptyArrayRefTest.ConstructFromNullptrIsEmpty 13: [ OK ] EmptyArrayRefTest.ConstructFromNullptrIsEmpty (0 ms) 13: [ RUN ] EmptyArrayRefTest.arrayRefFromArrayIsEmptyForNullptr 13: [ OK ] EmptyArrayRefTest.arrayRefFromArrayIsEmptyForNullptr (0 ms) 13: [ RUN ] EmptyArrayRefTest.arrayRefFromArrayIsEmptyForSizeNull 13: [ OK ] EmptyArrayRefTest.arrayRefFromArrayIsEmptyForSizeNull (0 ms) 13: [----------] 4 tests from EmptyArrayRefTest (0 ms total) 13: 13: [----------] 1 test from EmptyConstArrayRefTest 13: [ RUN ] EmptyConstArrayRefTest.IsEmpty 13: [ OK ] EmptyConstArrayRefTest.IsEmpty (0 ms) 13: [----------] 1 test from EmptyConstArrayRefTest (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/0, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/0.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/0.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/0.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/0.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/0.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/0.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/0.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/0.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/0.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/0.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/0.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/0.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/0.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/0.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/0.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/0.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/0.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/0.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/0 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/1, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/1.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/1.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/1.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/1.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/1.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/1.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/1.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/1.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/1.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/1.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/1.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/1.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/1.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/1.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/1.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/1.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/1.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/1.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/1 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/2, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/2.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/2.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/2.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/2.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/2.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/2.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/2.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/2.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/2.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/2.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/2.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/2.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/2.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/2.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/2.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/2.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/2.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/2.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/2 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/3, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/3.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/3.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/3.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/3.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/3.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/3.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/3.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/3.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/3.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/3.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/3.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/3.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/3.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/3.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/3.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/3.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/3.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/3.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/3 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/4, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/4.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/4.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/4.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/4.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/4.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/4.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/4.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/4.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/4.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/4.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/4.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/4.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/4.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/4.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/4.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/4.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/4.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/4.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/4 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/5, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/5.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/5.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/5.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/5.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/5.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/5.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/5.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/5.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/5.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/5.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/5.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/5.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/5.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/5.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/5.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/5.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/5.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/5.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/5 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/6, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/6.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/6.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/6.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/6.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/6.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/6.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/6.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/6.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/6.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/6.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/6.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/6.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/6.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/6.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/6.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/6.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/6.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/6.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/6 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/7, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/7.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/7.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/7.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/7.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/7.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/7.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/7.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/7.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/7.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/7.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/7.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/7.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/7.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/7.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/7.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/7.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/7.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/7.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/7 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/8, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/8.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/8.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/8.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/8.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/8.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/8.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/8.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/8.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/8.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/8.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/8.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/8.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/8.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/8.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/8.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/8.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/8.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/8.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/8 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/9, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/9.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/9.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/9.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/9.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/9.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/9.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/9.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/9.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/9.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/9.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/9.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/9.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/9.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/9.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/9.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/9.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/9.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/9.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/9 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/10, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/10.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/10.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/10.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/10.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/10.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/10.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/10.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/10.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/10.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/10.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/10.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/10.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/10.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/10.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/10.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/10.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/10.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/10.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/10 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/11, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/11.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/11.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/11.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/11.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/11.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/11.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/11.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/11.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/11.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/11.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/11.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/11.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/11.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/11.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/11.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/11.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/11.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/11.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/11 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/12, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/12.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/12.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/12.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/12.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/12.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/12.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/12.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/12.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/12.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/12.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/12.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/12.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/12.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/12.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/12.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/12.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/12.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/12.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/12 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/13, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/13.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/13.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/13.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/13.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/13.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/13.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/13.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/13.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/13.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/13.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/13.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/13.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/13.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/13.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/13.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/13.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/13.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/13.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/13 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/14, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/14.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/14.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/14.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/14.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/14.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/14.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/14.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/14.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/14.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/14.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/14.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/14.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/14.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/14.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/14.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/14.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/14.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/14.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/14 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/15, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/15.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/15.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/15.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/15.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/15.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/15.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/15.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/15.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/15.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/15.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/15.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/15.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/15.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/15.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/15.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/15.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/15.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/15.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/15 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/16, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/16.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/16.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/16.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/16.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/16.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/16.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/16.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/16.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/16.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/16.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/16.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/16.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/16.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/16.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/16.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/16.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/16.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/16.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/16 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/17, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/17.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/17.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/17.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/17.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/17.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/17.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/17.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/17.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/17.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/17.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/17.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/17.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/17.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/17.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/17.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/17.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/17.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/17.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/17 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/18, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/18.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/18.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/18.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/18.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/18.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/18.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/18.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/18.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/18.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/18.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/18.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/18.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/18.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/18.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/18.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/18.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/18.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/18.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/18 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/19, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/19.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/19.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/19.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/19.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/19.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/19.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/19.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/19.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/19.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/19.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/19.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/19.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/19.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/19.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/19.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/19.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/19.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/19.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/19 (0 ms total) 13: 13: [----------] 8 tests from BoolType 13: [ RUN ] BoolType.ImplicitConversion 13: [ OK ] BoolType.ImplicitConversion (0 ms) 13: [ RUN ] BoolType.FalseByDefault 13: [ OK ] BoolType.FalseByDefault (0 ms) 13: [ RUN ] BoolType.Assignment 13: [ OK ] BoolType.Assignment (0 ms) 13: [ RUN ] BoolType.Copy 13: [ OK ] BoolType.Copy (0 ms) 13: [ RUN ] BoolType.ArrayRefCanBeCreated 13: [ OK ] BoolType.ArrayRefCanBeCreated (0 ms) 13: [ RUN ] BoolType.CanBeCastToBool 13: [ OK ] BoolType.CanBeCastToBool (0 ms) 13: [ RUN ] BoolType.HasSizeOfBool 13: [ OK ] BoolType.HasSizeOfBool (0 ms) 13: [ RUN ] BoolType.HasAlignmentOfBool 13: [ OK ] BoolType.HasAlignmentOfBool (0 ms) 13: [----------] 8 tests from BoolType (0 ms total) 13: 13: [----------] 4 tests from ArrayRefFromBoolTypeVector 13: [ RUN ] ArrayRefFromBoolTypeVector.CanConstructEmpty 13: [ OK ] ArrayRefFromBoolTypeVector.CanConstructEmpty (0 ms) 13: [ RUN ] ArrayRefFromBoolTypeVector.Works 13: [ OK ] ArrayRefFromBoolTypeVector.Works (0 ms) 13: [ RUN ] ArrayRefFromBoolTypeVector.CanConstructConstEmpty 13: [ OK ] ArrayRefFromBoolTypeVector.CanConstructConstEmpty (0 ms) 13: [ RUN ] ArrayRefFromBoolTypeVector.ConstWorks 13: [ OK ] ArrayRefFromBoolTypeVector.ConstWorks (0 ms) 13: [----------] 4 tests from ArrayRefFromBoolTypeVector (0 ms total) 13: 13: [----------] 7 tests from CStringUtilityTest 13: [ RUN ] CStringUtilityTest.CaseInsensitiveComparison 13: [ OK ] CStringUtilityTest.CaseInsensitiveComparison (0 ms) 13: [ RUN ] CStringUtilityTest.CaseInsensitiveComparisonInLength 13: [ OK ] CStringUtilityTest.CaseInsensitiveComparisonInLength (0 ms) 13: [ RUN ] CStringUtilityTest.strip_comment 13: [ OK ] CStringUtilityTest.strip_comment (0 ms) 13: [ RUN ] CStringUtilityTest.upstring 13: [ OK ] CStringUtilityTest.upstring (0 ms) 13: [ RUN ] CStringUtilityTest.ltrim 13: [ OK ] CStringUtilityTest.ltrim (0 ms) 13: [ RUN ] CStringUtilityTest.rtrim 13: [ OK ] CStringUtilityTest.rtrim (0 ms) 13: [ RUN ] CStringUtilityTest.trim 13: [ OK ] CStringUtilityTest.trim (0 ms) 13: [----------] 7 tests from CStringUtilityTest (0 ms total) 13: 13: [----------] 2 tests from DefaultInitializationAllocator 13: [ RUN ] DefaultInitializationAllocator.PerformsValueInitialization 13: [ OK ] DefaultInitializationAllocator.PerformsValueInitialization (0 ms) 13: [ RUN ] DefaultInitializationAllocator.PerformsNoInitialization 13: [ OK ] DefaultInitializationAllocator.PerformsNoInitialization (0 ms) 13: [----------] 2 tests from DefaultInitializationAllocator (0 ms total) 13: 13: [----------] 4 tests from EnumerationHelpersTest 13: [ RUN ] EnumerationHelpersTest.EnumerationWrapperWorks 13: [ OK ] EnumerationHelpersTest.EnumerationWrapperWorks (0 ms) 13: [ RUN ] EnumerationHelpersTest.EnumerationArrayWorks 13: [ OK ] EnumerationHelpersTest.EnumerationArrayWorks (0 ms) 13: [ RUN ] EnumerationHelpersTest.EnumerationArrayCountIsSafe 13: [ OK ] EnumerationHelpersTest.EnumerationArrayCountIsSafe (0 ms) 13: [ RUN ] EnumerationHelpersTest.ArrayRefOfEnumerationArrayWorks 13: [ OK ] EnumerationHelpersTest.ArrayRefOfEnumerationArrayWorks (0 ms) 13: [----------] 4 tests from EnumerationHelpersTest (0 ms total) 13: 13: [----------] 1 test from EnumClassSuitsEnumerationArray 13: [ RUN ] EnumClassSuitsEnumerationArray.Works 13: [ OK ] EnumClassSuitsEnumerationArray.Works (0 ms) 13: [----------] 1 test from EnumClassSuitsEnumerationArray (0 ms total) 13: 13: [----------] 18 tests from FixedCapacityVectorTest 13: [ RUN ] FixedCapacityVectorTest.IsEmpty 13: [ OK ] FixedCapacityVectorTest.IsEmpty (0 ms) 13: [ RUN ] FixedCapacityVectorTest.ConstructorWorks 13: [ OK ] FixedCapacityVectorTest.ConstructorWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.PushWorks 13: [ OK ] FixedCapacityVectorTest.PushWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.PopWorks 13: [ OK ] FixedCapacityVectorTest.PopWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.ResizeWorks 13: [ OK ] FixedCapacityVectorTest.ResizeWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.ClearWorks 13: [ OK ] FixedCapacityVectorTest.ClearWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.EmplaceBackWorks 13: [ OK ] FixedCapacityVectorTest.EmplaceBackWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.AtThrows 13: [ OK ] FixedCapacityVectorTest.AtThrows (0 ms) 13: [ RUN ] FixedCapacityVectorTest.IteratorWorks 13: [ OK ] FixedCapacityVectorTest.IteratorWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.ReverseIteratorWorks 13: [ OK ] FixedCapacityVectorTest.ReverseIteratorWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.ZeroCapacityWorks 13: [ OK ] FixedCapacityVectorTest.ZeroCapacityWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.CopyConstructorWorks 13: [ OK ] FixedCapacityVectorTest.CopyConstructorWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.CopyAssignmentWorks 13: [ OK ] FixedCapacityVectorTest.CopyAssignmentWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.MoveConstructorWorks 13: [ OK ] FixedCapacityVectorTest.MoveConstructorWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.MoveAssignmentWorks 13: [ OK ] FixedCapacityVectorTest.MoveAssignmentWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.ElementAssignmentWorks 13: [ OK ] FixedCapacityVectorTest.ElementAssignmentWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.DataWorks 13: [ OK ] FixedCapacityVectorTest.DataWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.ConstMethodsWork 13: [ OK ] FixedCapacityVectorTest.ConstMethodsWork (0 ms) 13: [----------] 18 tests from FixedCapacityVectorTest (0 ms total) 13: 13: [----------] 5 tests from InMemorySerializerTest 13: [ RUN ] InMemorySerializerTest.Roundtrip 13: [ OK ] InMemorySerializerTest.Roundtrip (0 ms) 13: [ RUN ] InMemorySerializerTest.RoundtripWithEndianessSwap 13: [ OK ] InMemorySerializerTest.RoundtripWithEndianessSwap (0 ms) 13: [ RUN ] InMemorySerializerTest.SerializerExplicitEndianessSwap 13: [ OK ] InMemorySerializerTest.SerializerExplicitEndianessSwap (0 ms) 13: [ RUN ] InMemorySerializerTest.DeserializerExplicitEndianessSwap 13: [ OK ] InMemorySerializerTest.DeserializerExplicitEndianessSwap (0 ms) 13: [ RUN ] InMemorySerializerTest.SizeIsCorrect 13: [ OK ] InMemorySerializerTest.SizeIsCorrect (0 ms) 13: [----------] 5 tests from InMemorySerializerTest (0 ms total) 13: 13: [----------] 4 tests from KeyValueTreeSerializerTest 13: [ RUN ] KeyValueTreeSerializerTest.EmptyTree 13: [ OK ] KeyValueTreeSerializerTest.EmptyTree (0 ms) 13: [ RUN ] KeyValueTreeSerializerTest.SimpleObject 13: [ OK ] KeyValueTreeSerializerTest.SimpleObject (0 ms) 13: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays 13: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) 13: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects 13: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) 13: [----------] 4 tests from KeyValueTreeSerializerTest (0 ms total) 13: 13: [----------] 7 tests from TreeValueTransformTest 13: [ RUN ] TreeValueTransformTest.SimpleTransforms 13: [ OK ] TreeValueTransformTest.SimpleTransforms (0 ms) 13: [ RUN ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive 13: [ OK ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive (0 ms) 13: [ RUN ] TreeValueTransformTest.SimpleTransformsToObject 13: [ OK ] TreeValueTransformTest.SimpleTransformsToObject (0 ms) 13: [ RUN ] TreeValueTransformTest.ObjectFromString 13: [ OK ] TreeValueTransformTest.ObjectFromString (0 ms) 13: [ RUN ] TreeValueTransformTest.ObjectFromMultipleStrings 13: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (0 ms) 13: [ RUN ] TreeValueTransformTest.ScopedTransformRules 13: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 13: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue 13: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) 13: [----------] 7 tests from TreeValueTransformTest (1 ms total) 13: 13: [----------] 1 test from TreeValueTransformErrorTest 13: [ RUN ] TreeValueTransformErrorTest.ConversionError 13: [ OK ] TreeValueTransformErrorTest.ConversionError (0 ms) 13: [----------] 1 test from TreeValueTransformErrorTest (0 ms total) 13: 13: [----------] 9 tests from ListOfLists 13: [ RUN ] ListOfLists.EmptyListOfListsWorks 13: [ OK ] ListOfLists.EmptyListOfListsWorks (0 ms) 13: [ RUN ] ListOfLists.AppendWorks 13: [ OK ] ListOfLists.AppendWorks (0 ms) 13: [ RUN ] ListOfLists.EmptyListWorks 13: [ OK ] ListOfLists.EmptyListWorks (0 ms) 13: [ RUN ] ListOfLists.AppendAccessWorks 13: [ OK ] ListOfLists.AppendAccessWorks (0 ms) 13: [ RUN ] ListOfLists.ClearWorks 13: [ OK ] ListOfLists.ClearWorks (0 ms) 13: [ RUN ] ListOfLists.OutOfRangeAccessThrows 13: [ OK ] ListOfLists.OutOfRangeAccessThrows (0 ms) 13: [ RUN ] ListOfLists.FrontAndBackWork 13: [ OK ] ListOfLists.FrontAndBackWork (0 ms) 13: [ RUN ] ListOfLists.ExtractsAndRestores 13: [ OK ] ListOfLists.ExtractsAndRestores (0 ms) 13: [ RUN ] ListOfLists.AppendsListOfListsWithOffset 13: [ OK ] ListOfLists.AppendsListOfListsWithOffset (0 ms) 13: [----------] 9 tests from ListOfLists (0 ms total) 13: 13: [----------] 7 tests from LoggerTest 13: [ RUN ] LoggerTest.EmptyLoggerWorks 13: [ OK ] LoggerTest.EmptyLoggerWorks (0 ms) 13: [ RUN ] LoggerTest.LogsToStream 13: [ OK ] LoggerTest.LogsToStream (0 ms) 13: [ RUN ] LoggerTest.LogsToFile 13: [ OK ] LoggerTest.LogsToFile (0 ms) 13: [ RUN ] LoggerTest.LevelFilteringWorks 13: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 13: [ RUN ] LoggerTest.LogsToMultipleStreams 13: [ OK ] LoggerTest.LogsToMultipleStreams (0 ms) 13: [ RUN ] LoggerTest.LogsToMultipleFiles 13: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 13: [ RUN ] LoggerTest.LogsToStreamAndFile 13: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) 13: [----------] 7 tests from LoggerTest (1 ms total) 13: 13: [----------] 7 tests from MessageStringCollectorTest 13: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext 13: [ OK ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext (0 ms) 13: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesWithContext 13: [ OK ] MessageStringCollectorTest.CanAddAndClearMessagesWithContext (0 ms) 13: [ RUN ] MessageStringCollectorTest.CanAddStringMessages 13: [ OK ] MessageStringCollectorTest.CanAddStringMessages (0 ms) 13: [ RUN ] MessageStringCollectorTest.CanAddCharMessagesConditionally 13: [ OK ] MessageStringCollectorTest.CanAddCharMessagesConditionally (0 ms) 13: [ RUN ] MessageStringCollectorTest.CanAddStringMessagesConditionally 13: [ OK ] MessageStringCollectorTest.CanAddStringMessagesConditionally (0 ms) 13: [ RUN ] MessageStringCollectorTest.CanMoveConstruct 13: [ OK ] MessageStringCollectorTest.CanMoveConstruct (0 ms) 13: [ RUN ] MessageStringCollectorTest.CanMoveAssign 13: [ OK ] MessageStringCollectorTest.CanMoveAssign (0 ms) 13: [----------] 7 tests from MessageStringCollectorTest (0 ms total) 13: 13: [----------] 1 test from PathTest 13: [ RUN ] PathTest.StripSourcePrefixWorks 13: [ OK ] PathTest.StripSourcePrefixWorks (0 ms) 13: [----------] 1 test from PathTest (0 ms total) 13: 13: [----------] 2 tests from PhysicalNodeCommunicatorTest 13: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct 13: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 13: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 13: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) 13: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 13: 13: [----------] 5 tests from Range 13: [ RUN ] Range.EmptyRangeWorks 13: [ OK ] Range.EmptyRangeWorks (0 ms) 13: [ RUN ] Range.NonEmptyRangeWorks 13: [ OK ] Range.NonEmptyRangeWorks (0 ms) 13: [ RUN ] Range.BeginEnd 13: [ OK ] Range.BeginEnd (0 ms) 13: [ RUN ] Range.IsInRangeWorks 13: [ OK ] Range.IsInRangeWorks (0 ms) 13: [ RUN ] Range.IteratorWorks 13: [ OK ] Range.IteratorWorks (0 ms) 13: [----------] 5 tests from Range (0 ms total) 13: 13: [----------] 3 tests from ScopeGuardTest 13: [ RUN ] ScopeGuardTest.ScopeGuardExecutesCallbackOnExit 13: [ OK ] ScopeGuardTest.ScopeGuardExecutesCallbackOnExit (0 ms) 13: [ RUN ] ScopeGuardTest.ScopeGuardCanFreePointers 13: [ OK ] ScopeGuardTest.ScopeGuardCanFreePointers (0 ms) 13: [ RUN ] ScopeGuardTest.ScopeGuardsCanBeCreatedByHelperFunctions 13: [ OK ] ScopeGuardTest.ScopeGuardsCanBeCreatedByHelperFunctions (0 ms) 13: [----------] 3 tests from ScopeGuardTest (0 ms total) 13: 13: [----------] 7 tests from StringConvert 13: [ RUN ] StringConvert.NoResultFromEptyString 13: [ OK ] StringConvert.NoResultFromEptyString (0 ms) 13: [ RUN ] StringConvert.ThreeFloatsSuccessfully 13: [ OK ] StringConvert.ThreeFloatsSuccessfully (0 ms) 13: [ RUN ] StringConvert.OneIntSucessfully 13: [ OK ] StringConvert.OneIntSucessfully (0 ms) 13: [ RUN ] StringConvert.FloatAsStringToIntArrayThrows 13: [ OK ] StringConvert.FloatAsStringToIntArrayThrows (0 ms) 13: [ RUN ] StringConvert.ThrowsWhenWrongSize 13: [ OK ] StringConvert.ThrowsWhenWrongSize (0 ms) 13: [ RUN ] StringConvert.StringIdentityTransformWithArrayThrows 13: [ OK ] StringConvert.StringIdentityTransformWithArrayThrows (0 ms) 13: [ RUN ] StringConvert.StringIdentityTransformWithArrayOkay 13: [ OK ] StringConvert.StringIdentityTransformWithArrayOkay (0 ms) 13: [----------] 7 tests from StringConvert (0 ms total) 13: 13: [----------] 7 tests from StringToEnumValueConverterTest 13: [ RUN ] StringToEnumValueConverterTest.ExactStringComparisonWorksWithoutStripping 13: [ OK ] StringToEnumValueConverterTest.ExactStringComparisonWorksWithoutStripping (0 ms) 13: [ RUN ] StringToEnumValueConverterTest.CaseInsensitiveStringComparisonWorksWithoutStripping 13: [ OK ] StringToEnumValueConverterTest.CaseInsensitiveStringComparisonWorksWithoutStripping (0 ms) 13: [ RUN ] StringToEnumValueConverterTest.CaseAndDashInsensitiveStringComparisonWorksWithoutStripping 13: [ OK ] StringToEnumValueConverterTest.CaseAndDashInsensitiveStringComparisonWorksWithoutStripping (0 ms) 13: [ RUN ] StringToEnumValueConverterTest.ExactStringComparisonWorksWithStripping 13: [ OK ] StringToEnumValueConverterTest.ExactStringComparisonWorksWithStripping (0 ms) 13: [ RUN ] StringToEnumValueConverterTest.CaseInsensitiveStringComparisonWorksWithStripping 13: [ OK ] StringToEnumValueConverterTest.CaseInsensitiveStringComparisonWorksWithStripping (0 ms) 13: [ RUN ] StringToEnumValueConverterTest.CaseAndDashInsensitiveStringComparisonWorksWithStripping 13: [ OK ] StringToEnumValueConverterTest.CaseAndDashInsensitiveStringComparisonWorksWithStripping (0 ms) 13: [ RUN ] StringToEnumValueConverterTest.CustomConverterWorks 13: [ OK ] StringToEnumValueConverterTest.CustomConverterWorks (0 ms) 13: [----------] 7 tests from StringToEnumValueConverterTest (0 ms total) 13: 13: [----------] 9 tests from StringUtilityTest 13: [ RUN ] StringUtilityTest.StartsWith 13: [ OK ] StringUtilityTest.StartsWith (0 ms) 13: [ RUN ] StringUtilityTest.EndsWith 13: [ OK ] StringUtilityTest.EndsWith (0 ms) 13: [ RUN ] StringUtilityTest.StripSuffixIfPresent 13: [ OK ] StringUtilityTest.StripSuffixIfPresent (0 ms) 13: [ RUN ] StringUtilityTest.StripString 13: [ OK ] StringUtilityTest.StripString (0 ms) 13: [ RUN ] StringUtilityTest.SplitString 13: [ OK ] StringUtilityTest.SplitString (0 ms) 13: [ RUN ] StringUtilityTest.SplitDelimitedString 13: [ OK ] StringUtilityTest.SplitDelimitedString (0 ms) 13: [ RUN ] StringUtilityTest.SplitAndTrimDelimitedString 13: [ OK ] StringUtilityTest.SplitAndTrimDelimitedString (0 ms) 13: [ RUN ] StringUtilityTest.CanCompareCaseInsensitive 13: [ OK ] StringUtilityTest.CanCompareCaseInsensitive (0 ms) 13: [ RUN ] StringUtilityTest.CanCompareCaseInsensitiveInLength 13: [ OK ] StringUtilityTest.CanCompareCaseInsensitiveInLength (0 ms) 13: [----------] 9 tests from StringUtilityTest (0 ms total) 13: 13: [----------] 2 tests from FormatStringTest 13: [ RUN ] FormatStringTest.HandlesBasicFormatting 13: [ OK ] FormatStringTest.HandlesBasicFormatting (0 ms) 13: [ RUN ] FormatStringTest.HandlesLongStrings 13: [ OK ] FormatStringTest.HandlesLongStrings (0 ms) 13: [----------] 2 tests from FormatStringTest (0 ms total) 13: 13: [----------] 1 test from StringFormatterTest 13: [ RUN ] StringFormatterTest.HandlesBasicFormatting 13: [ OK ] StringFormatterTest.HandlesBasicFormatting (0 ms) 13: [----------] 1 test from StringFormatterTest (0 ms total) 13: 13: [----------] 1 test from formatAndJoinTest 13: [ RUN ] formatAndJoinTest.Works 13: [ OK ] formatAndJoinTest.Works (0 ms) 13: [----------] 1 test from formatAndJoinTest (0 ms total) 13: 13: [----------] 1 test from JoinStringsTest 13: [ RUN ] JoinStringsTest.Works 13: [ OK ] JoinStringsTest.Works (0 ms) 13: [----------] 1 test from JoinStringsTest (0 ms total) 13: 13: [----------] 6 tests from ReplaceAllTest 13: [ RUN ] ReplaceAllTest.HandlesEmptyStrings 13: [ OK ] ReplaceAllTest.HandlesEmptyStrings (0 ms) 13: [ RUN ] ReplaceAllTest.HandlesNoMatches 13: [ OK ] ReplaceAllTest.HandlesNoMatches (0 ms) 13: [ RUN ] ReplaceAllTest.HandlesMatchesAtEnds 13: [ OK ] ReplaceAllTest.HandlesMatchesAtEnds (0 ms) 13: [ RUN ] ReplaceAllTest.HandlesMultipleMatches 13: [ OK ] ReplaceAllTest.HandlesMultipleMatches (0 ms) 13: [ RUN ] ReplaceAllTest.HandlesWordBoundaries 13: [ OK ] ReplaceAllTest.HandlesWordBoundaries (0 ms) 13: [ RUN ] ReplaceAllTest.HandlesPossibleRecursiveMatches 13: [ OK ] ReplaceAllTest.HandlesPossibleRecursiveMatches (0 ms) 13: [----------] 6 tests from ReplaceAllTest (0 ms total) 13: 13: [----------] 10 tests from TextLineWrapperTest 13: [ RUN ] TextLineWrapperTest.HandlesEmptyStrings 13: [ OK ] TextLineWrapperTest.HandlesEmptyStrings (0 ms) 13: [ RUN ] TextLineWrapperTest.HandlesTrailingWhitespace 13: [ OK ] TextLineWrapperTest.HandlesTrailingWhitespace (0 ms) 13: [ RUN ] TextLineWrapperTest.HandlesTrailingNewlines 13: [ OK ] TextLineWrapperTest.HandlesTrailingNewlines (0 ms) 13: [ RUN ] TextLineWrapperTest.WrapsCorrectly 13: [ OK ] TextLineWrapperTest.WrapsCorrectly (0 ms) 13: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks 13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks (0 ms) 13: [ RUN ] TextLineWrapperTest.HandlesIndent 13: [ OK ] TextLineWrapperTest.HandlesIndent (0 ms) 13: [ RUN ] TextLineWrapperTest.HandlesIndentWithEmptyLines 13: [ OK ] TextLineWrapperTest.HandlesIndentWithEmptyLines (0 ms) 13: [ RUN ] TextLineWrapperTest.HandlesHangingIndent 13: [ OK ] TextLineWrapperTest.HandlesHangingIndent (0 ms) 13: [ RUN ] TextLineWrapperTest.HandlesContinuationCharacter 13: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 13: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace 13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) 13: [----------] 10 tests from TextLineWrapperTest (0 ms total) 13: 13: [----------] 1 test from CompileTimeStringJoin 13: [ RUN ] CompileTimeStringJoin.Works 13: [ OK ] CompileTimeStringJoin.Works (0 ms) 13: [----------] 1 test from CompileTimeStringJoin (0 ms total) 13: 13: [----------] 3 tests from TemplateMPTest 13: [ RUN ] TemplateMPTest.DispatchTemplatedFunctionEnum 13: [ OK ] TemplateMPTest.DispatchTemplatedFunctionEnum (0 ms) 13: [ RUN ] TemplateMPTest.DispatchTemplatedFunctionBool 13: [ OK ] TemplateMPTest.DispatchTemplatedFunctionBool (0 ms) 13: [ RUN ] TemplateMPTest.DispatchTemplatedFunctionEnumBool 13: [ OK ] TemplateMPTest.DispatchTemplatedFunctionEnumBool (0 ms) 13: [----------] 3 tests from TemplateMPTest (0 ms total) 13: 13: [----------] 6 tests from TextWriterTest 13: [ RUN ] TextWriterTest.WritesLines 13: [ OK ] TextWriterTest.WritesLines (0 ms) 13: [ RUN ] TextWriterTest.WritesLinesInParts 13: [ OK ] TextWriterTest.WritesLinesInParts (0 ms) 13: [ RUN ] TextWriterTest.WritesWrappedLines 13: [ OK ] TextWriterTest.WritesWrappedLines (0 ms) 13: [ RUN ] TextWriterTest.WritesLinesInPartsWithWrapper 13: [ OK ] TextWriterTest.WritesLinesInPartsWithWrapper (0 ms) 13: [ RUN ] TextWriterTest.TracksNewlines 13: [ OK ] TextWriterTest.TracksNewlines (0 ms) 13: [ RUN ] TextWriterTest.PreservesTrailingWhitespace 13: [ OK ] TextWriterTest.PreservesTrailingWhitespace (0 ms) 13: [----------] 6 tests from TextWriterTest (0 ms total) 13: 13: [----------] 1 test from TypeTraitsTest 13: [ RUN ] TypeTraitsTest.IsIntegralConstant 13: [ OK ] TypeTraitsTest.IsIntegralConstant (0 ms) 13: [----------] 1 test from TypeTraitsTest (0 ms total) 13: 13: [----------] 6 tests from BitmaskTest32_11/BitmaskTest32 13: [ RUN ] BitmaskTest32_11/BitmaskTest32.SetAndClear/0 13: [ OK ] BitmaskTest32_11/BitmaskTest32.SetAndClear/0 (0 ms) 13: [ RUN ] BitmaskTest32_11/BitmaskTest32.InitBit/0 13: [ OK ] BitmaskTest32_11/BitmaskTest32.InitBit/0 (0 ms) 13: [ RUN ] BitmaskTest32_11/BitmaskTest32.InitLowBits/0 13: [ OK ] BitmaskTest32_11/BitmaskTest32.InitLowBits/0 (0 ms) 13: [ RUN ] BitmaskTest32_11/BitmaskTest32.Disjoint/0 13: [ OK ] BitmaskTest32_11/BitmaskTest32.Disjoint/0 (0 ms) 13: [ RUN ] BitmaskTest32_11/BitmaskTest32.Union/0 13: [ OK ] BitmaskTest32_11/BitmaskTest32.Union/0 (0 ms) 13: [ RUN ] BitmaskTest32_11/BitmaskTest32.ToHex/0 13: [ OK ] BitmaskTest32_11/BitmaskTest32.ToHex/0 (0 ms) 13: [----------] 6 tests from BitmaskTest32_11/BitmaskTest32 (0 ms total) 13: 13: [----------] 12 tests from BitmaskTest64_10_42/BitmaskTest64 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/0 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/0 (0 ms) 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/1 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/1 (0 ms) 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitBit/0 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitBit/0 (0 ms) 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitBit/1 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitBit/1 (0 ms) 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/0 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/0 (0 ms) 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/1 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/1 (0 ms) 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/0 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/0 (0 ms) 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/1 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/1 (0 ms) 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Union/0 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Union/0 (0 ms) 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Union/1 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Union/1 (0 ms) 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.ToHex/0 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.ToHex/0 (0 ms) 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.ToHex/1 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.ToHex/1 (0 ms) 13: [----------] 12 tests from BitmaskTest64_10_42/BitmaskTest64 (0 ms total) 13: 13: [----------] 12 tests from BitmaskTest128_9_78/BitmaskTest128 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/0 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/0 (0 ms) 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/1 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/1 (0 ms) 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitBit/0 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitBit/0 (0 ms) 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitBit/1 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitBit/1 (0 ms) 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/0 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/0 (0 ms) 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/1 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/1 (0 ms) 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/0 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/0 (0 ms) 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/1 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/1 (0 ms) 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Union/0 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Union/0 (0 ms) 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Union/1 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Union/1 (0 ms) 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.ToHex/0 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.ToHex/0 (0 ms) 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.ToHex/1 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.ToHex/1 (0 ms) 13: [----------] 12 tests from BitmaskTest128_9_78/BitmaskTest128 (0 ms total) 13: 13: [----------] 11 tests from WithInputPaths/PathSearchTest 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/0 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/0 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/1 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/1 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/2 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/2 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/3 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/3 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/4 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/4 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/5 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/5 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/6 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/6 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/7 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/7 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/8 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/8 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) 13: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total) 13: 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 13: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 (0 ms) 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/1 13: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/1 (0 ms) 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/2 13: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/2 (0 ms) 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/3 13: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/3 (0 ms) 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/4 13: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/4 (0 ms) 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/5 13: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/5 (0 ms) 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/6 13: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/6 (0 ms) 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down 13: [==========] 420 tests from 65 test suites ran. (9 ms total) 13: [ PASSED ] 420 tests. 13: 13: YOU HAVE 1 DISABLED TEST 13: 13/92 Test #13: UtilityUnitTests .......................... Passed 0.03 sec test 14 Start 14: UtilityMpiUnitTests 14: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/utility-mpi-test "-ntmpi" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/UtilityMpiUnitTests.xml" 14: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests 14: Test timeout computed to be: 30 14: [==========] Running 2 tests from 1 test suite. 14: [----------] Global test environment set-up. 14: [----------] 2 tests from PhysicalNodeCommunicatorTest 14: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct 14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 14: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) 14: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 14: 14: [----------] Global test environment tear-down 14: [==========] 2 tests from 1 test suite ran. (0 ms total) 14: [ PASSED ] 2 tests. 14/92 Test #14: UtilityMpiUnitTests ....................... Passed 0.01 sec test 15 Start 15: GmxlibTests 15: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/nonbonded-fep-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/GmxlibTests.xml" 15: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxlib/nonbonded/tests 15: Test timeout computed to be: 30 15: [==========] Running 78 tests from 2 test suites. 15: [----------] Global test environment set-up. 15: [----------] 72 tests from NBInteraction/NonbondedFepTest 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/0 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/1 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/2 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/3 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/3 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/4 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/4 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/5 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/5 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/6 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/6 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/7 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/7 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/8 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/8 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/9 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/9 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/10 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/10 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/11 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/11 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/12 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/12 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/13 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/13 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/14 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/14 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/15 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/15 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/16 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/16 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/17 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/17 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/18 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/18 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/19 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/19 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/20 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/20 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/21 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/21 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/22 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/22 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/23 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/23 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/24 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/24 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/25 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/25 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/26 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/26 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/27 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/27 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/28 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/28 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/29 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/29 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/30 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/30 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/31 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/31 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/32 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/32 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/33 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/33 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/34 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/34 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/35 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/35 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/36 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/36 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/37 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/37 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/38 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/38 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/39 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/39 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/40 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/40 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/41 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/41 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/42 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/42 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/43 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/43 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/44 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/44 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/45 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/45 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/46 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/46 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/47 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/47 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/48 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/48 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/49 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/49 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/50 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/50 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/51 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/51 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/52 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/52 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/53 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/53 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/54 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/54 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/55 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/55 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/56 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/56 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/57 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/57 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/58 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/58 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/59 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/59 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/60 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/60 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/61 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/61 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/62 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/62 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/63 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/63 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/64 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/64 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/65 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/65 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/66 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/66 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/67 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/67 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/68 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/68 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/69 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/69 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/70 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) 15: [----------] 72 tests from NBInteraction/NonbondedFepTest (11 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/1 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/1 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms) 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 15: 15: [----------] Global test environment tear-down 15: [==========] 78 tests from 2 test suites ran. (12 ms total) 15: [ PASSED ] 78 tests. 15/92 Test #15: GmxlibTests ............................... Passed 0.03 sec test 16 Start 16: MdlibUnitTest 16: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdlib-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdlibUnitTest.xml" 16: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests 16: Test timeout computed to be: 30 16: [==========] Running 1032 tests from 27 test suites. 16: [----------] Global test environment set-up. 16: [----------] 3 tests from EffectiveAtomDensity 16: [ RUN ] EffectiveAtomDensity.VolumeIndependence 16: [ OK ] EffectiveAtomDensity.VolumeIndependence (0 ms) 16: [ RUN ] EffectiveAtomDensity.WeightingWorks 16: [ OK ] EffectiveAtomDensity.WeightingWorks (0 ms) 16: [ RUN ] EffectiveAtomDensity.LargeValuesHandledWell 16: [ OK ] EffectiveAtomDensity.LargeValuesHandledWell (0 ms) 16: [----------] 3 tests from EffectiveAtomDensity (0 ms total) 16: 16: [----------] 2 tests from AtomNonbondedAndKineticProperties 16: [ RUN ] AtomNonbondedAndKineticProperties.IsAccurate 16: [ OK ] AtomNonbondedAndKineticProperties.IsAccurate (0 ms) 16: [ RUN ] AtomNonbondedAndKineticProperties.ConstraintsWork 16: [ OK ] AtomNonbondedAndKineticProperties.ConstraintsWork (0 ms) 16: [----------] 2 tests from AtomNonbondedAndKineticProperties (0 ms total) 16: 16: [----------] 1 test from VerletBufferConstraintTest 16: [ RUN ] VerletBufferConstraintTest.EqualMasses 16: [ OK ] VerletBufferConstraintTest.EqualMasses (0 ms) 16: [----------] 1 test from VerletBufferConstraintTest (0 ms total) 16: 16: [----------] 1 test from VerletBufferSize 16: [ RUN ] VerletBufferSize.SizeAboveFourIsEquivalent 16: [ OK ] VerletBufferSize.SizeAboveFourIsEquivalent (0 ms) 16: [----------] 1 test from VerletBufferSize (0 ms total) 16: 16: [----------] 6 tests from CalcvirTest 16: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBox 16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBox (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew 16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (0 ms) 16: [----------] 6 tests from CalcvirTest (0 ms total) 16: 16: [----------] 2 tests from PrEbinTest 16: [ RUN ] PrEbinTest.HandlesAverages 16: [ OK ] PrEbinTest.HandlesAverages (0 ms) 16: [ RUN ] PrEbinTest.HandlesEmptyAverages 16: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) 16: [----------] 2 tests from PrEbinTest (0 ms total) 16: 16: [----------] 3 tests from EnergyDriftTracker 16: [ RUN ] EnergyDriftTracker.emptyWorks 16: [ OK ] EnergyDriftTracker.emptyWorks (0 ms) 16: [ RUN ] EnergyDriftTracker.onePointWorks 16: [ OK ] EnergyDriftTracker.onePointWorks (0 ms) 16: [ RUN ] EnergyDriftTracker.manyPointsWorks 16: [ OK ] EnergyDriftTracker.manyPointsWorks (0 ms) 16: [----------] 3 tests from EnergyDriftTracker (0 ms total) 16: 16: [----------] 4 tests from ShakeTest 16: [ RUN ] ShakeTest.ConstrainsOneBond 16: [ OK ] ShakeTest.ConstrainsOneBond (0 ms) 16: [ RUN ] ShakeTest.ConstrainsTwoDisjointBonds 16: [ OK ] ShakeTest.ConstrainsTwoDisjointBonds (0 ms) 16: [ RUN ] ShakeTest.ConstrainsTwoBondsWithACommonAtom 16: [ OK ] ShakeTest.ConstrainsTwoBondsWithACommonAtom (0 ms) 16: [ RUN ] ShakeTest.ConstrainsThreeBondsWithCommonAtoms 16: [ OK ] ShakeTest.ConstrainsThreeBondsWithCommonAtoms (0 ms) 16: [----------] 4 tests from ShakeTest (0 ms total) 16: 16: [----------] 1 test from NullSignalTest 16: [ RUN ] NullSignalTest.NullSignallerWorks 16: [ OK ] NullSignalTest.NullSignallerWorks (0 ms) 16: [----------] 1 test from NullSignalTest (0 ms total) 16: 16: [----------] 7 tests from SignalTest 16: [ RUN ] SignalTest.NoSignalPropagatesIfNoSignallingTakesPlace 16: [ OK ] SignalTest.NoSignalPropagatesIfNoSignallingTakesPlace (0 ms) 16: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenIntraSimSignalTakesPlace 16: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenIntraSimSignalTakesPlace (0 ms) 16: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenInterSimTakesPlace 16: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenInterSimTakesPlace (0 ms) 16: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenBothTakePlace 16: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenBothTakePlace (0 ms) 16: [ RUN ] SignalTest.NonLocalSignalDoesntPropagateWhenIntraSimSignalTakesPlace 16: [ OK ] SignalTest.NonLocalSignalDoesntPropagateWhenIntraSimSignalTakesPlace (0 ms) 16: [ RUN ] SignalTest.NonLocalSignalPropagatesWhenInterSimSignalTakesPlace 16: [ OK ] SignalTest.NonLocalSignalPropagatesWhenInterSimSignalTakesPlace (0 ms) 16: [ RUN ] SignalTest.NonLocalSignalPropagatesWhenBothTakePlace 16: [ OK ] SignalTest.NonLocalSignalPropagatesWhenBothTakePlace (0 ms) 16: [----------] 7 tests from SignalTest (0 ms total) 16: 16: [----------] 13 tests from UpdateGroupsTest 16: [ RUN ] UpdateGroupsTest.WithEthaneUA 16: [ OK ] UpdateGroupsTest.WithEthaneUA (0 ms) 16: [ RUN ] UpdateGroupsTest.WithMethane 16: [ OK ] UpdateGroupsTest.WithMethane (0 ms) 16: [ RUN ] UpdateGroupsTest.WithEthane 16: [ OK ] UpdateGroupsTest.WithEthane (0 ms) 16: [ RUN ] UpdateGroupsTest.CheckRadiusCalculationAtDifferentTemperaturesWithEthane 16: [ OK ] UpdateGroupsTest.CheckRadiusCalculationAtDifferentTemperaturesWithEthane (0 ms) 16: [ RUN ] UpdateGroupsTest.WithButaneUALogsThatUnsuitableForUpdateGroups 16: [ OK ] UpdateGroupsTest.WithButaneUALogsThatUnsuitableForUpdateGroups (0 ms) 16: [ RUN ] UpdateGroupsTest.WithWaterThreeSite 16: [ OK ] UpdateGroupsTest.WithWaterThreeSite (0 ms) 16: [ RUN ] UpdateGroupsTest.WithWaterFourSite 16: [ OK ] UpdateGroupsTest.WithWaterFourSite (0 ms) 16: [ RUN ] UpdateGroupsTest.WithFourAtomsWithSettle 16: [ OK ] UpdateGroupsTest.WithFourAtomsWithSettle (0 ms) 16: [ RUN ] UpdateGroupsTest.WithWaterFlexAngle 16: [ OK ] UpdateGroupsTest.WithWaterFlexAngle (0 ms) 16: [ RUN ] UpdateGroupsTest.CheckRadiusCalculationAtDifferentTemperaturesWithWaterFlexAngle 16: [ OK ] UpdateGroupsTest.CheckRadiusCalculationAtDifferentTemperaturesWithWaterFlexAngle (0 ms) 16: [ RUN ] UpdateGroupsTest.WithTwoMoltypes 16: [ OK ] UpdateGroupsTest.WithTwoMoltypes (0 ms) 16: [ RUN ] UpdateGroupsTest.LogsWhenSizesAreInvalid 16: [ OK ] UpdateGroupsTest.LogsWhenSizesAreInvalid (0 ms) 16: [ RUN ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful 16: [ OK ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful (0 ms) 16: [----------] 13 tests from UpdateGroupsTest (0 ms total) 16: 16: [----------] 1 test from UpdateGroupsCog 16: [ RUN ] UpdateGroupsCog.ComputesCogs 16: [ OK ] UpdateGroupsCog.ComputesCogs (0 ms) 16: [----------] 1 test from UpdateGroupsCog (0 ms total) 16: 16: [----------] 2 tests from WholeMoleculeTransform 16: [ RUN ] WholeMoleculeTransform.MakesMoleculesWhole 16: [ OK ] WholeMoleculeTransform.MakesMoleculesWhole (0 ms) 16: [ RUN ] WholeMoleculeTransform.HandlesReordering 16: [ OK ] WholeMoleculeTransform.HandlesReordering (0 ms) 16: [----------] 2 tests from WholeMoleculeTransform (0 ms total) 16: 16: [----------] 28 tests from WithParameters/ConstraintsTest 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/5 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/5 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (4 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/2 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/2 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/3 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/3 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/4 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/4 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/5 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/5 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/6 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/6 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/7 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/7 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/8 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/8 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/9 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/9 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/10 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/10 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/11 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) 16: [----------] 28 tests from WithParameters/ConstraintsTest (13 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file 16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (0 ms) 16: [----------] 11 tests from WithParameters/EnergyOutputTest (12 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/1 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/1 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/2 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/2 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/3 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/3 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/4 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/4 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/5 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/5 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/6 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/6 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/7 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/7 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/0 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/0 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/1 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/1 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/2 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/2 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/3 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/3 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/4 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/4 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/5 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/5 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/6 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/6 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/7 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/7 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/0 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/0 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/1 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/1 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/2 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/2 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/3 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/3 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/4 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/4 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/5 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/5 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/6 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/6 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 (0 ms) 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (0 ms total) 16: 16: [----------] 14 tests from RegressionTests/CalculateAcceptanceWeightRangeRegression 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/0 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/0 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/1 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/1 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/2 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/2 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/3 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/3 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/4 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/4 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/5 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/5 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/6 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/6 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/7 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/7 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/8 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/8 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/9 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/9 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/10 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/10 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/11 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/11 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/12 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/12 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/13 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/13 (0 ms) 16: [----------] 14 tests from RegressionTests/CalculateAcceptanceWeightRangeRegression (0 ms total) 16: 16: [----------] 23 tests from WithParameters/FreeEnergyParameterTest 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/0 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/0 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/1 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/1 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/2 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/2 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/3 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/3 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/4 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/4 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/5 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/5 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/6 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/6 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/7 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/7 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/8 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/8 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/9 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/9 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/10 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/10 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/11 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/11 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/12 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/12 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/13 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/13 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/14 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/14 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/15 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/15 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/16 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/16 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/17 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/17 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/18 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/18 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/19 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/19 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/20 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/20 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/21 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/21 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/22 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/22 (0 ms) 16: [----------] 23 tests from WithParameters/FreeEnergyParameterTest (0 ms total) 16: 16: [----------] 17 tests from WithParameters/LangevinTest 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/0 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/0 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/1 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/1 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/2 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/2 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/3 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/3 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/4 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/4 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/5 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/5 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/6 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/6 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/7 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/7 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/8 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/8 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/9 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/9 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/10 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/10 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/11 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/11 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/12 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/12 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/13 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/13 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/14 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/14 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/15 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/15 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/16 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/16 (0 ms) 16: [----------] 17 tests from WithParameters/LangevinTest (1 ms total) 16: 16: [----------] 16 tests from WithParameters/LeapFrogTest 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/0 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/1 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/1 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/2 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/2 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/3 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/3 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/8 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) 16: [----------] 16 tests from WithParameters/LeapFrogTest (10 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) 16: [----------] 140 tests from Cubic/ParrRahmTest (6 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) 16: [----------] 140 tests from Rectilinear/ParrRahmTest (6 ms total) 16: 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (5 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (5 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) 16: [----------] 140 tests from TruncOct/ParrRahmTest (5 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) 16: [----------] 140 tests from Other/ParrRahmTest (5 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/0 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/1 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/2 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/2 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/3 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/4 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/5 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/6 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) 16: [----------] 13 tests from WithParameters/SettleTest (4 ms total) 16: 16: [----------] Global test environment tear-down 16: [==========] 1032 tests from 27 test suites ran. (81 ms total) 16: [ PASSED ] 1032 tests. 16/92 Test #16: MdlibUnitTest ............................. Passed 0.16 sec test 17 Start 17: AwhTest 17: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/awh-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/AwhTest.xml" 17: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests 17: Test timeout computed to be: 30 17: [==========] Running 27 tests from 10 test suites. 17: [----------] Global test environment set-up. 17: [----------] 3 tests from SerializationTest 17: [ RUN ] SerializationTest.CanSerializeDimParams 17: [ OK ] SerializationTest.CanSerializeDimParams (0 ms) 17: [ RUN ] SerializationTest.CanSerializeBiasParams 17: [ OK ] SerializationTest.CanSerializeBiasParams (0 ms) 17: [ RUN ] SerializationTest.CanSerializeAwhParams 17: [ OK ] SerializationTest.CanSerializeAwhParams (0 ms) 17: [----------] 3 tests from SerializationTest (0 ms total) 17: 17: [----------] 1 test from BiasTest 17: [ RUN ] BiasTest.DetectsCovering 17: [ OK ] BiasTest.DetectsCovering (0 ms) 17: [----------] 1 test from BiasTest (0 ms total) 17: 17: [----------] 1 test from biasGridTest 17: [ RUN ] biasGridTest.neighborhood 17: [ OK ] biasGridTest.neighborhood (0 ms) 17: [----------] 1 test from biasGridTest (1 ms total) 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks 17: [ OK ] BiasSharingTest.SharingWorks (0 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks 17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (2 ms) 17: [----------] 2 tests from BiasSharingTest (3 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering 17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (2 ms) 17: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) 17: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total) 17: 17: [----------] 8 tests from WithParameters/BiasTest 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) 17: [----------] 8 tests from WithParameters/BiasTest (3 ms total) 17: 17: [----------] 2 tests from WithParameters/BiasStateTest 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 17: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (0 ms) 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 17: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (0 ms) 17: [----------] 2 tests from WithParameters/BiasStateTest (0 ms total) 17: 17: [----------] 1 test from WithParameters/UserInputTest 17: [ RUN ] WithParameters/UserInputTest.ParsesUser3DInput/0 17: [ OK ] WithParameters/UserInputTest.ParsesUser3DInput/0 (0 ms) 17: [----------] 1 test from WithParameters/UserInputTest (0 ms total) 17: 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (4 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (4 ms) 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (16 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (12 ms) 17: [----------] 3 tests from WithParameters/FrictionMetricTest (14 ms total) 17: 17: [----------] Global test environment tear-down 17: [==========] 27 tests from 10 test suites ran. (43 ms total) 17: [ PASSED ] 27 tests. 17/92 Test #17: AwhTest ................................... Passed 0.06 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest 18: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/density_fitting_applied_forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/DensityFittingAppliedForcesUnitTest.xml" 18: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests 18: Test timeout computed to be: 30 18: [==========] Running 18 tests from 4 test suites. 18: [----------] Global test environment set-up. 18: [----------] 2 tests from DensityFittingTest 18: [ RUN ] DensityFittingTest.ForceProviderLackingInputThrows 18: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) 18: [ RUN ] DensityFittingTest.SingleAtom 18: [ OK ] DensityFittingTest.SingleAtom (0 ms) 18: [----------] 2 tests from DensityFittingTest (0 ms total) 18: 18: [----------] 7 tests from DensityFittingAmplitudeLookupTest 18: [ RUN ] DensityFittingAmplitudeLookupTest.Unity 18: [ OK ] DensityFittingAmplitudeLookupTest.Unity (0 ms) 18: [ RUN ] DensityFittingAmplitudeLookupTest.Charge 18: [ OK ] DensityFittingAmplitudeLookupTest.Charge (0 ms) 18: [ RUN ] DensityFittingAmplitudeLookupTest.Masses 18: [ OK ] DensityFittingAmplitudeLookupTest.Masses (0 ms) 18: [ RUN ] DensityFittingAmplitudeLookupTest.CanCopyAssign 18: [ OK ] DensityFittingAmplitudeLookupTest.CanCopyAssign (0 ms) 18: [ RUN ] DensityFittingAmplitudeLookupTest.CanCopyConstruct 18: [ OK ] DensityFittingAmplitudeLookupTest.CanCopyConstruct (0 ms) 18: [ RUN ] DensityFittingAmplitudeLookupTest.CanMoveAssign 18: [ OK ] DensityFittingAmplitudeLookupTest.CanMoveAssign (0 ms) 18: [ RUN ] DensityFittingAmplitudeLookupTest.CanMoveConstruct 18: [ OK ] DensityFittingAmplitudeLookupTest.CanMoveConstruct (0 ms) 18: [----------] 7 tests from DensityFittingAmplitudeLookupTest (0 ms total) 18: 18: [----------] 1 test from DensityFittingForceProviderState 18: [ RUN ] DensityFittingForceProviderState.RoundTripSaving 18: [ OK ] DensityFittingForceProviderState.RoundTripSaving (0 ms) 18: [----------] 1 test from DensityFittingForceProviderState (0 ms total) 18: 18: [----------] 8 tests from DensityFittingOptionsTest 18: [ RUN ] DensityFittingOptionsTest.DefaultParameters 18: [ OK ] DensityFittingOptionsTest.DefaultParameters (0 ms) 18: [ RUN ] DensityFittingOptionsTest.OptionSetsActive 18: [ OK ] DensityFittingOptionsTest.OptionSetsActive (0 ms) 18: [ RUN ] DensityFittingOptionsTest.OutputNoDefaultValuesWhenInactive 18: [ OK ] DensityFittingOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 18: [ RUN ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive 18: [ OK ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive (0 ms) 18: [ RUN ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup 18: [ OK ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) 18: [ RUN ] DensityFittingOptionsTest.InternalsToKvt 18: [ OK ] DensityFittingOptionsTest.InternalsToKvt (0 ms) 18: [ RUN ] DensityFittingOptionsTest.KvtToInternal 18: [ OK ] DensityFittingOptionsTest.KvtToInternal (0 ms) 18: [ RUN ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent 18: [ OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms) 18: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) 18: 18: [----------] Global test environment tear-down 18: [==========] 18 tests from 4 test suites ran. (1 ms total) 18: [ PASSED ] 18 tests. 18/92 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.01 sec test 19 Start 19: QMMMAppliedForcesUnitTest 19: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/qmmm_applied_forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/QMMMAppliedForcesUnitTest.xml" 19: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests 19: Test timeout computed to be: 30 19: [==========] Running 21 tests from 5 test suites. 19: [----------] Global test environment set-up. 19: [----------] 3 tests from QMMMInputGeneratorTest 19: [ RUN ] QMMMInputGeneratorTest.CanConstruct 19: [ OK ] QMMMInputGeneratorTest.CanConstruct (0 ms) 19: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBENoLink 19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (0 ms) 19: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBEWithLink 19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (0 ms) 19: [----------] 3 tests from QMMMInputGeneratorTest (0 ms total) 19: 19: [----------] 7 tests from QMMMTopologyPreprocessorTest 19: [ RUN ] QMMMTopologyPreprocessorTest.CanConstruct 19: [ OK ] QMMMTopologyPreprocessorTest.CanConstruct (0 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.mdp]: 19: For a correct single-point energy evaluation with nsteps = 0, use 19: continuation = yes to avoid constraining the input coordinates. 19: 19: Generating 1-4 interactions: fudge = 0.5 19: Number of degrees of freedom in T-Coupling group rest is 21.00 19: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 19: 19: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.mdp]: 19: NVE simulation with an initial temperature of zero: will use a Verlet 19: buffer of 10%. Check your energy drift! 19: 19: 19: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.mdp]: 19: You are using a plain Coulomb cut-off, which might produce artifacts. 19: You might want to consider using PME electrostatics. 19: 19: 19: 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Setting the LD random seed to -1682612385 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: 19: Generated 10 of the 10 1-4 parameter combinations 19: 19: Excluding 2 bonded neighbours molecule type 'SOL' 19: 19: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 19: Analysing residue names: 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data 19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (4 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: 19: For a correct single-point energy evaluation with nsteps = 0, use 19: continuation = yes to avoid constraining the input coordinates. 19: 19: Generating 1-4 interactions: fudge = 0.5 19: Number of degrees of freedom in T-Coupling group rest is 21.00 19: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 19: 19: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: 19: NVE simulation with an initial temperature of zero: will use a Verlet 19: buffer of 10%. Check your energy drift! 19: 19: 19: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: 19: You are using a plain Coulomb cut-off, which might produce artifacts. 19: You might want to consider using PME electrostatics. 19: 19: 19: 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Setting the LD random seed to -201426002 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: 19: Generated 10 of the 10 1-4 parameter combinations 19: 19: Excluding 2 bonded neighbours molecule type 'SOL' 19: 19: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 19: Analysing residue names: 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data 19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (3 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: 19: For a correct single-point energy evaluation with nsteps = 0, use 19: continuation = yes to avoid constraining the input coordinates. 19: 19: Generating 1-4 interactions: fudge = 0.5 19: Number of degrees of freedom in T-Coupling group rest is 21.00 19: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 19: 19: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: 19: NVE simulation with an initial temperature of zero: will use a Verlet 19: buffer of 10%. Check your energy drift! 19: 19: 19: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: 19: You are using a plain Coulomb cut-off, which might produce artifacts. 19: You might want to consider using PME electrostatics. 19: 19: 19: 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Setting the LD random seed to -855801866 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: 19: Generated 10 of the 10 1-4 parameter combinations 19: 19: Excluding 2 bonded neighbours molecule type 'SOL' 19: 19: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 19: Analysing residue names: 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data 19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (2 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: 19: For a correct single-point energy evaluation with nsteps = 0, use 19: continuation = yes to avoid constraining the input coordinates. 19: 19: Generating 1-4 interactions: fudge = 0.5 19: Number of degrees of freedom in T-Coupling group rest is 63.00 19: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 19: 19: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: 19: NVE simulation: will use the initial temperature of 129.093 K for 19: determining the Verlet buffer size 19: 19: 19: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: 19: You are using a plain Coulomb cut-off, which might produce artifacts. 19: You might want to consider using PME electrostatics. 19: 19: 19: 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Setting the LD random seed to -1158225939 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: 19: Generated 2145 of the 2145 1-4 parameter combinations 19: 19: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 19: 19: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 19: Analysing residue names: 19: There are: 3 Protein residues 19: Analysing Protein... 19: 19: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 129.093 K 19: 19: Calculated rlist for 1x1 atom pair-list as 1.021 nm, buffer size 0.021 nm 19: 19: Set rlist, assuming 4x4 atom pair-list, to 1.013 nm, buffer size 0.013 nm 19: 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data 19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (8 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: 19: For a correct single-point energy evaluation with nsteps = 0, use 19: continuation = yes to avoid constraining the input coordinates. 19: 19: Generating 1-4 interactions: fudge = 0.5 19: 19: NOTE 2 [file unknown]: 19: You are using constraints on all bonds, whereas the forcefield has been 19: parametrized only with constraints involving hydrogen atoms. We suggest 19: using constraints = h-bonds instead, this will also improve performance. 19: 19: 19: NOTE 3 [file unknown]: 19: For energy conservation with LINCS, lincs_iter should be 2 or larger. 19: 19: 19: Number of degrees of freedom in T-Coupling group rest is 42.00 19: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 19: 19: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: 19: NVE simulation: will use the initial temperature of 193.640 K for 19: determining the Verlet buffer size 19: 19: 19: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: 19: You are using a plain Coulomb cut-off, which might produce artifacts. 19: You might want to consider using PME electrostatics. 19: 19: 19: 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Setting the LD random seed to -68687945 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: 19: Generated 2145 of the 2145 1-4 parameter combinations 19: 19: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 19: 19: turning all bonds into constraints... 19: 19: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 19: Analysing residue names: 19: There are: 3 Protein residues 19: Analysing Protein... 19: 19: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 193.64 K 19: 19: Calculated rlist for 1x1 atom pair-list as 1.023 nm, buffer size 0.023 nm 19: 19: Set rlist, assuming 4x4 atom pair-list, to 1.015 nm, buffer size 0.015 nm 19: 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data 19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (8 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: 19: For a correct single-point energy evaluation with nsteps = 0, use 19: continuation = yes to avoid constraining the input coordinates. 19: 19: Number of degrees of freedom in T-Coupling group rest is 45.00 19: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 19: 19: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: 19: NVE simulation with an initial temperature of zero: will use a Verlet 19: buffer of 10%. Check your energy drift! 19: 19: 19: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: 19: You are using a plain Coulomb cut-off, which might produce artifacts. 19: You might want to consider using PME electrostatics. 19: 19: 19: 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Setting the LD random seed to 2069823165 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: 19: Excluding 3 bonded neighbours molecule type 'VSTEST' 19: 19: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 19: 19: Cleaning up constraints and constant bonded interactions with virtual sites 19: Analysing residue names: 19: There are: 1 Other residues 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data 19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (3 ms) 19: [----------] 7 tests from QMMMTopologyPreprocessorTest (30 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters 19: [ OK ] QMMMOptionsTest.DefaultParameters (0 ms) 19: [ RUN ] QMMMOptionsTest.OptionSetsActive 19: [ OK ] QMMMOptionsTest.OptionSetsActive (0 ms) 19: [ RUN ] QMMMOptionsTest.OutputNoDefaultValuesWhenInactive 19: [ OK ] QMMMOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 19: [ RUN ] QMMMOptionsTest.OutputDefaultValuesWhenActive 19: [ OK ] QMMMOptionsTest.OutputDefaultValuesWhenActive (0 ms) 19: [ RUN ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup 19: [ OK ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) 19: [ RUN ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup 19: [ OK ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup (0 ms) 19: [ RUN ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup 19: [ OK ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup (0 ms) 19: [ RUN ] QMMMOptionsTest.InternalsToKvtAndBack 19: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 19: [ RUN ] QMMMOptionsTest.CP2KInputProcessing 19: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) 19: [----------] 9 tests from QMMMOptionsTest (1 ms total) 19: 19: [----------] 1 test from QMMMForceProviderTest 19: [ RUN ] QMMMForceProviderTest.CanConstructOrNot 19: [ OK ] QMMMForceProviderTest.CanConstructOrNot (0 ms) 19: [----------] 1 test from QMMMForceProviderTest (0 ms total) 19: 19: [----------] 1 test from QMMMTest 19: [ RUN ] QMMMTest.ForceProviderLackingInputThrows 19: [ OK ] QMMMTest.ForceProviderLackingInputThrows (0 ms) 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down 19: [==========] 21 tests from 5 test suites ran. (32 ms total) 19: [ PASSED ] 21 tests. 19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.04 sec test 20 Start 20: ColvarsAppliedForcesUnitTest 20: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/colvars_applied_forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/ColvarsAppliedForcesUnitTest.xml" 20: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests 20: Test timeout computed to be: 30 20: [==========] Running 16 tests from 4 test suites. 20: [----------] Global test environment set-up. 20: [----------] 1 test from ColvarsTest 20: [ RUN ] ColvarsTest.ForceProviderLackingInputThrows 20: [ OK ] ColvarsTest.ForceProviderLackingInputThrows (0 ms) 20: [----------] 1 test from ColvarsTest (0 ms total) 20: 20: [----------] 6 tests from ColvarsOptionsTest 20: [ RUN ] ColvarsOptionsTest.OutputNoDefaultValuesWhenInactive 20: [ OK ] ColvarsOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 20: [ RUN ] ColvarsOptionsTest.OutputDefaultValuesWhenActive 20: [ OK ] ColvarsOptionsTest.OutputDefaultValuesWhenActive (0 ms) 20: [ RUN ] ColvarsOptionsTest.OutputValuesWhenActive 20: [ OK ] ColvarsOptionsTest.OutputValuesWhenActive (0 ms) 20: [ RUN ] ColvarsOptionsTest.OptionSetsActive 20: [ OK ] ColvarsOptionsTest.OptionSetsActive (0 ms) 20: [ RUN ] ColvarsOptionsTest.InternalsToKvtAndBack 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.mdp]: 20: For a correct single-point energy evaluation with nsteps = 0, use 20: continuation = yes to avoid constraining the input coordinates. 20: 20: Generating 1-4 interactions: fudge = 0.5 20: Number of degrees of freedom in T-Coupling group rest is 21.00 20: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 20: 20: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.mdp]: 20: NVE simulation with an initial temperature of zero: will use a Verlet 20: buffer of 10%. Check your energy drift! 20: 20: 20: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.mdp]: 20: You are using a plain Coulomb cut-off, which might produce artifacts. 20: You might want to consider using PME electrostatics. 20: 20: 20: 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Setting the LD random seed to 2126348279 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: 20: Generated 10 of the 10 1-4 parameter combinations 20: 20: Excluding 2 bonded neighbours molecule type 'SOL' 20: 20: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 20: Analysing residue names: 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data 20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (5 ms) 20: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 20: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) 20: [----------] 6 tests from ColvarsOptionsTest (6 ms total) 20: 20: [----------] 4 tests from ColvarsPreProcessorTest 20: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.mdp]: 20: For a correct single-point energy evaluation with nsteps = 0, use 20: continuation = yes to avoid constraining the input coordinates. 20: 20: Generating 1-4 interactions: fudge = 0.5 20: Number of degrees of freedom in T-Coupling group rest is 21.00 20: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 20: 20: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.mdp]: 20: NVE simulation with an initial temperature of zero: will use a Verlet 20: buffer of 10%. Check your energy drift! 20: 20: 20: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.mdp]: 20: You are using a plain Coulomb cut-off, which might produce artifacts. 20: You might want to consider using PME electrostatics. 20: 20: 20: 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Setting the LD random seed to -285224970 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: 20: Generated 10 of the 10 1-4 parameter combinations 20: 20: Excluding 2 bonded neighbours molecule type 'SOL' 20: 20: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 20: Analysing residue names: 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data 20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (3 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: 20: For a correct single-point energy evaluation with nsteps = 0, use 20: continuation = yes to avoid constraining the input coordinates. 20: 20: Generating 1-4 interactions: fudge = 0.5 20: Number of degrees of freedom in T-Coupling group rest is 21.00 20: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 20: 20: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: 20: NVE simulation with an initial temperature of zero: will use a Verlet 20: buffer of 10%. Check your energy drift! 20: 20: 20: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: 20: You are using a plain Coulomb cut-off, which might produce artifacts. 20: You might want to consider using PME electrostatics. 20: 20: 20: 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Setting the LD random seed to -134775066 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: 20: Generated 10 of the 10 1-4 parameter combinations 20: 20: Excluding 2 bonded neighbours molecule type 'SOL' 20: 20: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 20: Analysing residue names: 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data 20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (3 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: 20: For a correct single-point energy evaluation with nsteps = 0, use 20: continuation = yes to avoid constraining the input coordinates. 20: 20: Generating 1-4 interactions: fudge = 0.5 20: Number of degrees of freedom in T-Coupling group rest is 21.00 20: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 20: 20: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: 20: NVE simulation with an initial temperature of zero: will use a Verlet 20: buffer of 10%. Check your energy drift! 20: 20: 20: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: 20: You are using a plain Coulomb cut-off, which might produce artifacts. 20: You might want to consider using PME electrostatics. 20: 20: 20: 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Setting the LD random seed to -12853250 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: 20: Generated 10 of the 10 1-4 parameter combinations 20: 20: Excluding 2 bonded neighbours molecule type 'SOL' 20: 20: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 20: Analysing residue names: 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data 20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (4 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: 20: For a correct single-point energy evaluation with nsteps = 0, use 20: continuation = yes to avoid constraining the input coordinates. 20: 20: Generating 1-4 interactions: fudge = 0.5 20: Number of degrees of freedom in T-Coupling group rest is 21.00 20: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 20: 20: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: 20: NVE simulation with an initial temperature of zero: will use a Verlet 20: buffer of 10%. Check your energy drift! 20: 20: 20: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: 20: You are using a plain Coulomb cut-off, which might produce artifacts. 20: You might want to consider using PME electrostatics. 20: 20: 20: 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Setting the LD random seed to -272635141 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: 20: Generated 10 of the 10 1-4 parameter combinations 20: 20: Excluding 2 bonded neighbours molecule type 'SOL' 20: 20: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 20: Analysing residue names: 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data 20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (3 ms) 20: [----------] 4 tests from ColvarsPreProcessorTest (14 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot 20: [ OK ] ColvarsForceProviderTest.CanConstructOrNot (0 ms) 20: [ RUN ] ColvarsForceProviderTest.SimpleInputs 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.mdp]: 20: For a correct single-point energy evaluation with nsteps = 0, use 20: continuation = yes to avoid constraining the input coordinates. 20: 20: Generating 1-4 interactions: fudge = 0.5 20: Number of degrees of freedom in T-Coupling group rest is 21.00 20: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 20: 20: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.mdp]: 20: NVE simulation with an initial temperature of zero: will use a Verlet 20: buffer of 10%. Check your energy drift! 20: 20: 20: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.mdp]: 20: You are using a plain Coulomb cut-off, which might produce artifacts. 20: You might want to consider using PME electrostatics. 20: 20: 20: 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Setting the LD random seed to -805308527 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: 20: Generated 10 of the 10 1-4 parameter combinations 20: 20: Excluding 2 bonded neighbours molecule type 'SOL' 20: 20: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 20: Analysing residue names: 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data 20: [ OK ] ColvarsForceProviderTest.SimpleInputs (3 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: 20: For a correct single-point energy evaluation with nsteps = 0, use 20: continuation = yes to avoid constraining the input coordinates. 20: 20: Generating 1-4 interactions: fudge = 0.5 20: Number of degrees of freedom in T-Coupling group rest is 21.00 20: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 20: 20: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: 20: NVE simulation with an initial temperature of zero: will use a Verlet 20: buffer of 10%. Check your energy drift! 20: 20: 20: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: 20: You are using a plain Coulomb cut-off, which might produce artifacts. 20: You might want to consider using PME electrostatics. 20: 20: 20: 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Setting the LD random seed to -301991454 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: 20: Generated 10 of the 10 1-4 parameter combinations 20: 20: Excluding 2 bonded neighbours molecule type 'SOL' 20: 20: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 20: Analysing residue names: 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data 20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (3 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: 20: For a correct single-point energy evaluation with nsteps = 0, use 20: continuation = yes to avoid constraining the input coordinates. 20: 20: Generating 1-4 interactions: fudge = 0.5 20: Number of degrees of freedom in T-Coupling group rest is 21.00 20: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 20: 20: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: 20: NVE simulation with an initial temperature of zero: will use a Verlet 20: buffer of 10%. Check your energy drift! 20: 20: 20: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: 20: You are using a plain Coulomb cut-off, which might produce artifacts. 20: You might want to consider using PME electrostatics. 20: 20: 20: 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Setting the LD random seed to -2051615301 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: 20: Generated 10 of the 10 1-4 parameter combinations 20: 20: Excluding 2 bonded neighbours molecule type 'SOL' 20: 20: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 20: Analysing residue names: 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data 20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (14 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: 20: For a correct single-point energy evaluation with nsteps = 0, use 20: continuation = yes to avoid constraining the input coordinates. 20: 20: Generating 1-4 interactions: fudge = 0.5 20: Number of degrees of freedom in T-Coupling group rest is 66.00 20: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 20: 20: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: 20: NVE simulation: will use the initial temperature of 300.368 K for 20: determining the Verlet buffer size 20: 20: 20: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: 20: You are using a plain Coulomb cut-off, which might produce artifacts. 20: You might want to consider using PME electrostatics. 20: 20: 20: 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Setting the LD random seed to -461473928 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: 20: Generated 2211 of the 2211 1-4 parameter combinations 20: 20: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 20: 20: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 20: Analysing residue names: 20: There are: 2 Protein residues 20: Analysing Protein... 20: 20: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K 20: 20: Calculated rlist for 1x1 atom pair-list as 1.048 nm, buffer size 0.048 nm 20: 20: Set rlist, assuming 4x4 atom pair-list, to 1.036 nm, buffer size 0.036 nm 20: 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data 20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (18 ms) 20: [----------] 5 tests from ColvarsForceProviderTest (41 ms total) 20: 20: [----------] Global test environment tear-down 20: [==========] 16 tests from 4 test suites ran. (62 ms total) 20: [ PASSED ] 16 tests. 20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.08 sec test 21 Start 21: PlumedAppliedForcesUnitTests 21: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/plumed_applied_forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/PlumedAppliedForcesUnitTests.xml" 21: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests 21: Test timeout computed to be: 30 21: [==========] Running 8 tests from 1 test suite. 21: [----------] Global test environment set-up. 21: [----------] 8 tests from PlumedOptionsTest 21: [ RUN ] PlumedOptionsTest.defaultConstructor 21: [ OK ] PlumedOptionsTest.defaultConstructor (0 ms) 21: [ RUN ] PlumedOptionsTest.setTimeStep 21: [ OK ] PlumedOptionsTest.setTimeStep (0 ms) 21: [ RUN ] PlumedOptionsTest.setStartingBehavior 21: [ OK ] PlumedOptionsTest.setStartingBehavior (0 ms) 21: [ RUN ] PlumedOptionsTest.setPlumedFile 21: [ OK ] PlumedOptionsTest.setPlumedFile (0 ms) 21: [ RUN ] PlumedOptionsTest.setPlumedFileNotSet 21: [ OK ] PlumedOptionsTest.setPlumedFileNotSet (0 ms) 21: [ RUN ] PlumedOptionsTest.setEnsembleTemperature_data 21: [ OK ] PlumedOptionsTest.setEnsembleTemperature_data (0 ms) 21: [ RUN ] PlumedOptionsTest.setEnsembleTemperature_notConstant 21: [ OK ] PlumedOptionsTest.setEnsembleTemperature_notConstant (0 ms) 21: [ RUN ] PlumedOptionsTest.setTopology 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_4water.mdp]: 21: For a correct single-point energy evaluation with nsteps = 0, use 21: continuation = yes to avoid constraining the input coordinates. 21: 21: Generating 1-4 interactions: fudge = 0.5 21: Number of degrees of freedom in T-Coupling group rest is 21.00 21: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 21: 21: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_4water.mdp]: 21: NVE simulation with an initial temperature of zero: will use a Verlet 21: buffer of 10%. Check your energy drift! 21: 21: 21: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_4water.mdp]: 21: You are using a plain Coulomb cut-off, which might produce artifacts. 21: You might want to consider using PME electrostatics. 21: 21: 21: 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_angles1.mdp]: 21: For a correct single-point energy evaluation with nsteps = 0, use 21: continuation = yes to avoid constraining the input coordinates. 21: 21: 21: NOTE 2 [file angles1.top, line 72]: 21: In moleculetype 'butane' 4 atoms are not bound by a potential or 21: constraint to any other atom in the same moleculetype. Although 21: technically this might not cause issues in a simulation, this often means 21: that the user forgot to add a bond/potential/constraint or put multiple 21: molecules in the same moleculetype definition by mistake. Run with -v to 21: get information for each atom. 21: 21: Number of degrees of freedom in T-Coupling group rest is 9.00 21: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 21: 21: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_angles1.mdp]: 21: NVE simulation: will use the initial temperature of 238.919 K for 21: determining the Verlet buffer size 21: 21: 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_angles1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_angles1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon5832.mdp]: 21: For a correct single-point energy evaluation with nsteps = 0, use 21: continuation = yes to avoid constraining the input coordinates. 21: 21: Number of degrees of freedom in T-Coupling group rest is 17493.00 21: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 21: 21: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon5832.mdp]: 21: NVE simulation: will use the initial temperature of 67.983 K for 21: determining the Verlet buffer size 21: 21: 21: There were 2 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon5832.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon5832.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon4.mdp]: 21: For a correct single-point energy evaluation with nsteps = 0, use 21: continuation = yes to avoid constraining the input coordinates. 21: 21: Number of degrees of freedom in T-Coupling group rest is 9.00 21: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 21: 21: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon4.mdp]: 21: NVE simulation with an initial temperature of zero: will use a Verlet 21: buffer of 10%. Check your energy drift! 21: 21: 21: There were 2 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_dipoles.mdp]: 21: For a correct single-point energy evaluation with nsteps = 0, use 21: continuation = yes to avoid constraining the input coordinates. 21: 21: Number of degrees of freedom in T-Coupling group rest is 9.00 21: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 21: 21: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_dipoles.mdp]: 21: NVE simulation with an initial temperature of zero: will use a Verlet 21: buffer of 10%. Check your energy drift! 21: 21: 21: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_dipoles.mdp]: 21: You are using a plain Coulomb cut-off, which might produce artifacts. 21: You might want to consider using PME electrostatics. 21: 21: 21: 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_dipoles.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_dipoles.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.mdp]: 21: For a correct single-point energy evaluation with nsteps = 0, use 21: continuation = yes to avoid constraining the input coordinates. 21: 21: Generating 1-4 interactions: fudge = 0.5 21: Number of degrees of freedom in T-Coupling group rest is 18.00 21: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 21: 21: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.mdp]: 21: NVE simulation: will use the initial temperature of 135.187 K for 21: determining the Verlet buffer size 21: 21: 21: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.mdp]: 21: You are using a plain Coulomb cut-off, which might produce artifacts. 21: You might want to consider using PME electrostatics. 21: 21: 21: 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Setting the LD random seed to -262672 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: 21: Generated 10 of the 10 1-4 parameter combinations 21: 21: Excluding 2 bonded neighbours molecule type 'SOL' 21: 21: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 21: Analysing residue names: 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data 21: Setting the LD random seed to -1879443457 21: 21: Generated 3 of the 3 non-bonded parameter combinations 21: 21: Excluding 3 bonded neighbours molecule type 'butane' 21: 21: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/angles1.gro' 21: Analysing residue names: 21: There are: 1 Other residues 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 238.919 K 21: 21: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 21: 21: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 21: 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data 21: Setting the LD random seed to -83936261 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: 21: Excluding 1 bonded neighbours molecule type 'Argon' 21: 21: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon5832.gro' 21: Analysing residue names: 21: There are: 5832 Other residues 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 67.9831 K 21: 21: Calculated rlist for 1x1 atom pair-list as 1.001 nm, buffer size 0.001 nm 21: 21: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 21: 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data 21: Setting the LD random seed to -187245734 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: 21: Excluding 1 bonded neighbours molecule type 'ArgonA' 21: 21: Excluding 1 bonded neighbours molecule type 'ArgonB' 21: 21: Excluding 1 bonded neighbours molecule type 'ArgonC' 21: 21: Excluding 1 bonded neighbours molecule type 'ArgonD' 21: 21: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 21: Analysing residue names: 21: There are: 4 Other residues 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data 21: Setting the LD random seed to -822706191 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: 21: Excluding 1 bonded neighbours molecule type 'Dipole' 21: 21: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/dipoles.gro', all velocities are zero 21: Analysing residue names: 21: There are: 2 Other residues 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data 21: Setting the LD random seed to 2147449190 21: 21: Generated 331705 of the 331705 non-bonded parameter combinations 21: 21: Generated 331705 of the 331705 1-4 parameter combinations 21: 21: Excluding 2 bonded neighbours molecule type 'SOL' 21: 21: Excluding 3 bonded neighbours molecule type 'methane' 21: 21: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 21: Analysing residue names: 21: There are: 1 Water residues 21: There are: 1 Other residues 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 135.187 K 21: 21: Calculated rlist for 1x1 atom pair-list as 1.020 nm, buffer size 0.020 nm 21: 21: Set rlist, assuming 4x4 atom pair-list, to 1.013 nm, buffer size 0.013 nm 21: 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data 21: [ OK ] PlumedOptionsTest.setTopology (244 ms) 21: [----------] 8 tests from PlumedOptionsTest (245 ms total) 21: 21: [----------] Global test environment tear-down 21: [==========] 8 tests from 1 test suite ran. (245 ms total) 21: [ PASSED ] 8 tests. 21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.26 sec test 22 Start 22: PlumedMDTests 22: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/plumed_md-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/PlumedMDTests.xml" 22: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests 22: Test timeout computed to be: 600 22: [==========] Running 2 tests from 1 test suite. 22: [----------] Global test environment set-up. 22: [----------] 2 tests from SimplePlumedMD/PlumedRun 22: [ RUN ] SimplePlumedMD/PlumedRun.PlumedSees/0 22: ./src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp:92: Skipped 22: The GMX_TEST_PLUMED_KERNEL_IS_AVAILABLE environment variable is not set, and the PLUMED kernel was not found. 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 (0 ms) 22: [ RUN ] SimplePlumedMD/PlumedRun.PlumedDoes/0 22: ./src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp:92: Skipped 22: The GMX_TEST_PLUMED_KERNEL_IS_AVAILABLE environment variable is not set, and the PLUMED kernel was not found. 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 (0 ms) 22: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 22: 22: [----------] Global test environment tear-down 22: [==========] 2 tests from 1 test suite ran. (30 ms total) 22: [ PASSED ] 0 tests. 22: [ SKIPPED ] 2 tests, listed below: 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 22/92 Test #22: PlumedMDTests ............................. Passed 0.04 sec test 23 Start 23: NNPotAppliedForcesUnitTest 23: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/nnpot_applied_forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/NNPotAppliedForcesUnitTest.xml" 23: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests 23: Test timeout computed to be: 30 23: [==========] Running 12 tests from 4 test suites. 23: [----------] Global test environment set-up. 23: [----------] 1 test from NNPotTest 23: [ RUN ] NNPotTest.ForceProviderLackingInputThrows 23: [ OK ] NNPotTest.ForceProviderLackingInputThrows (0 ms) 23: [----------] 1 test from NNPotTest (0 ms total) 23: 23: [----------] 5 tests from NNPotOptionsTest 23: [ RUN ] NNPotOptionsTest.DefaultParameters 23: [ OK ] NNPotOptionsTest.DefaultParameters (0 ms) 23: [ RUN ] NNPotOptionsTest.OptionSetsActive 23: [ OK ] NNPotOptionsTest.OptionSetsActive (0 ms) 23: [ RUN ] NNPotOptionsTest.OutputNoDefaultValuesWhenInactive 23: [ OK ] NNPotOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 23: [ RUN ] NNPotOptionsTest.OutputDefaultValuesWhenActive 23: [ OK ] NNPotOptionsTest.OutputDefaultValuesWhenActive (0 ms) 23: [ RUN ] NNPotOptionsTest.InternalsToKvtAndBack 23: [ OK ] NNPotOptionsTest.InternalsToKvtAndBack (0 ms) 23: [----------] 5 tests from NNPotOptionsTest (0 ms total) 23: 23: [----------] 5 tests from NNPotTopologyPreprocessorTest 23: [ RUN ] NNPotTopologyPreprocessorTest.CanConstruct 23: [ OK ] NNPotTopologyPreprocessorTest.CanConstruct (0 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.mdp]: 23: For a correct single-point energy evaluation with nsteps = 0, use 23: continuation = yes to avoid constraining the input coordinates. 23: 23: Generating 1-4 interactions: fudge = 0.5 23: Number of degrees of freedom in T-Coupling group rest is 21.00 23: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 23: 23: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.mdp]: 23: NVE simulation with an initial temperature of zero: will use a Verlet 23: buffer of 10%. Check your energy drift! 23: 23: 23: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.mdp]: 23: You are using a plain Coulomb cut-off, which might produce artifacts. 23: You might want to consider using PME electrostatics. 23: 23: 23: 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Setting the LD random seed to -337678853 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: 23: Generated 10 of the 10 1-4 parameter combinations 23: 23: Excluding 2 bonded neighbours molecule type 'SOL' 23: 23: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 23: Analysing residue names: 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data 23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (3 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: 23: For a correct single-point energy evaluation with nsteps = 0, use 23: continuation = yes to avoid constraining the input coordinates. 23: 23: Generating 1-4 interactions: fudge = 0.5 23: Number of degrees of freedom in T-Coupling group rest is 21.00 23: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 23: 23: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: 23: NVE simulation with an initial temperature of zero: will use a Verlet 23: buffer of 10%. Check your energy drift! 23: 23: 23: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: 23: You are using a plain Coulomb cut-off, which might produce artifacts. 23: You might want to consider using PME electrostatics. 23: 23: 23: 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Setting the LD random seed to 2139052029 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: 23: Generated 10 of the 10 1-4 parameter combinations 23: 23: Excluding 2 bonded neighbours molecule type 'SOL' 23: 23: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 23: Analysing residue names: 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data 23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (3 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: 23: For a correct single-point energy evaluation with nsteps = 0, use 23: continuation = yes to avoid constraining the input coordinates. 23: 23: Generating 1-4 interactions: fudge = 0.5 23: Number of degrees of freedom in T-Coupling group rest is 63.00 23: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 23: 23: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: 23: NVE simulation: will use the initial temperature of 129.093 K for 23: determining the Verlet buffer size 23: 23: 23: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: 23: You are using a plain Coulomb cut-off, which might produce artifacts. 23: You might want to consider using PME electrostatics. 23: 23: 23: 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Setting the LD random seed to -1292086276 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: 23: Generated 2145 of the 2145 1-4 parameter combinations 23: 23: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 23: 23: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 23: Analysing residue names: 23: There are: 3 Protein residues 23: Analysing Protein... 23: 23: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 129.093 K 23: 23: Calculated rlist for 1x1 atom pair-list as 1.021 nm, buffer size 0.021 nm 23: 23: Set rlist, assuming 4x4 atom pair-list, to 1.013 nm, buffer size 0.013 nm 23: 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data 23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (290 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: 23: For a correct single-point energy evaluation with nsteps = 0, use 23: continuation = yes to avoid constraining the input coordinates. 23: 23: Generating 1-4 interactions: fudge = 0.5 23: 23: NOTE 2 [file unknown]: 23: You are using constraints on all bonds, whereas the forcefield has been 23: parametrized only with constraints involving hydrogen atoms. We suggest 23: using constraints = h-bonds instead, this will also improve performance. 23: 23: 23: NOTE 3 [file unknown]: 23: For energy conservation with LINCS, lincs_iter should be 2 or larger. 23: 23: 23: Number of degrees of freedom in T-Coupling group rest is 42.00 23: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 23: 23: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: 23: NVE simulation: will use the initial temperature of 193.640 K for 23: determining the Verlet buffer size 23: 23: 23: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: 23: You are using a plain Coulomb cut-off, which might produce artifacts. 23: You might want to consider using PME electrostatics. 23: 23: 23: 23: There were 5 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Setting the LD random seed to -1141941410 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: 23: Generated 2145 of the 2145 1-4 parameter combinations 23: 23: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 23: 23: turning all bonds into constraints... 23: 23: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 23: Analysing residue names: 23: There are: 3 Protein residues 23: Analysing Protein... 23: 23: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 193.64 K 23: 23: Calculated rlist for 1x1 atom pair-list as 1.023 nm, buffer size 0.023 nm 23: 23: Set rlist, assuming 4x4 atom pair-list, to 1.015 nm, buffer size 0.015 nm 23: 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data 23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (9 ms) 23: [----------] 5 tests from NNPotTopologyPreprocessorTest (306 ms total) 23: 23: [----------] 1 test from NNPotForceProviderTest 23: [ RUN ] NNPotForceProviderTest.CanConstruct 23: [ OK ] NNPotForceProviderTest.CanConstruct (0 ms) 23: [----------] 1 test from NNPotForceProviderTest (0 ms total) 23: 23: [----------] Global test environment tear-down 23: [==========] 12 tests from 4 test suites ran. (307 ms total) 23: [ PASSED ] 12 tests. 23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.35 sec test 24 Start 24: AppliedForcesUnitTest 24: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/applied_forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/AppliedForcesUnitTest.xml" 24: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/tests 24: Test timeout computed to be: 30 24: [==========] Running 3 tests from 1 test suite. 24: [----------] Global test environment set-up. 24: [----------] 3 tests from ElectricFieldTest 24: [ RUN ] ElectricFieldTest.Static 24: [ OK ] ElectricFieldTest.Static (0 ms) 24: [ RUN ] ElectricFieldTest.Oscillating 24: [ OK ] ElectricFieldTest.Oscillating (0 ms) 24: [ RUN ] ElectricFieldTest.Pulsed 24: [ OK ] ElectricFieldTest.Pulsed (0 ms) 24: [----------] 3 tests from ElectricFieldTest (0 ms total) 24: 24: [----------] Global test environment tear-down 24: [==========] 3 tests from 1 test suite ran. (0 ms total) 24: [ PASSED ] 3 tests. 24/92 Test #24: AppliedForcesUnitTest ..................... Passed 0.01 sec test 25 Start 25: ListedForcesTest 25: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/listed_forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/ListedForcesTest.xml" 25: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests 25: Test timeout computed to be: 30 25: [==========] Running 132 tests from 9 test suites. 25: [----------] Global test environment set-up. 25: [----------] 24 tests from Bond/ListedForcesTest 25: [ RUN ] Bond/ListedForcesTest.Ifunc/0 25: [ OK ] Bond/ListedForcesTest.Ifunc/0 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/1 25: [ OK ] Bond/ListedForcesTest.Ifunc/1 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/2 25: [ OK ] Bond/ListedForcesTest.Ifunc/2 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/3 25: [ OK ] Bond/ListedForcesTest.Ifunc/3 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/4 25: [ OK ] Bond/ListedForcesTest.Ifunc/4 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/5 25: [ OK ] Bond/ListedForcesTest.Ifunc/5 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/6 25: [ OK ] Bond/ListedForcesTest.Ifunc/6 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/7 25: [ OK ] Bond/ListedForcesTest.Ifunc/7 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/8 25: [ OK ] Bond/ListedForcesTest.Ifunc/8 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/9 25: [ OK ] Bond/ListedForcesTest.Ifunc/9 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/10 25: [ OK ] Bond/ListedForcesTest.Ifunc/10 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/11 25: [ OK ] Bond/ListedForcesTest.Ifunc/11 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/12 25: [ OK ] Bond/ListedForcesTest.Ifunc/12 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/13 25: [ OK ] Bond/ListedForcesTest.Ifunc/13 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/14 25: [ OK ] Bond/ListedForcesTest.Ifunc/14 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/15 25: [ OK ] Bond/ListedForcesTest.Ifunc/15 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/16 25: [ OK ] Bond/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/17 25: [ OK ] Bond/ListedForcesTest.Ifunc/17 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/18 25: [ OK ] Bond/ListedForcesTest.Ifunc/18 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/19 25: [ OK ] Bond/ListedForcesTest.Ifunc/19 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/20 25: [ OK ] Bond/ListedForcesTest.Ifunc/20 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/21 25: [ OK ] Bond/ListedForcesTest.Ifunc/21 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/22 25: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/23 25: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) 25: [----------] 24 tests from Bond/ListedForcesTest (4 ms total) 25: 25: [----------] 33 tests from Angle/ListedForcesTest 25: [ RUN ] Angle/ListedForcesTest.Ifunc/0 25: [ OK ] Angle/ListedForcesTest.Ifunc/0 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/1 25: [ OK ] Angle/ListedForcesTest.Ifunc/1 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/2 25: [ OK ] Angle/ListedForcesTest.Ifunc/2 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/3 25: [ OK ] Angle/ListedForcesTest.Ifunc/3 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/4 25: [ OK ] Angle/ListedForcesTest.Ifunc/4 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/5 25: [ OK ] Angle/ListedForcesTest.Ifunc/5 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/6 25: [ OK ] Angle/ListedForcesTest.Ifunc/6 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/7 25: [ OK ] Angle/ListedForcesTest.Ifunc/7 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/8 25: [ OK ] Angle/ListedForcesTest.Ifunc/8 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/9 25: [ OK ] Angle/ListedForcesTest.Ifunc/9 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/10 25: [ OK ] Angle/ListedForcesTest.Ifunc/10 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/11 25: [ OK ] Angle/ListedForcesTest.Ifunc/11 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/12 25: [ OK ] Angle/ListedForcesTest.Ifunc/12 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/13 25: [ OK ] Angle/ListedForcesTest.Ifunc/13 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/14 25: [ OK ] Angle/ListedForcesTest.Ifunc/14 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/15 25: [ OK ] Angle/ListedForcesTest.Ifunc/15 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/16 25: [ OK ] Angle/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/17 25: [ OK ] Angle/ListedForcesTest.Ifunc/17 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/18 25: [ OK ] Angle/ListedForcesTest.Ifunc/18 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/19 25: [ OK ] Angle/ListedForcesTest.Ifunc/19 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/20 25: [ OK ] Angle/ListedForcesTest.Ifunc/20 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/21 25: [ OK ] Angle/ListedForcesTest.Ifunc/21 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/22 25: [ OK ] Angle/ListedForcesTest.Ifunc/22 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/23 25: [ OK ] Angle/ListedForcesTest.Ifunc/23 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/24 25: [ OK ] Angle/ListedForcesTest.Ifunc/24 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/25 25: [ OK ] Angle/ListedForcesTest.Ifunc/25 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/26 25: [ OK ] Angle/ListedForcesTest.Ifunc/26 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/27 25: [ OK ] Angle/ListedForcesTest.Ifunc/27 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/28 25: [ OK ] Angle/ListedForcesTest.Ifunc/28 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/29 25: [ OK ] Angle/ListedForcesTest.Ifunc/29 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/30 25: [ OK ] Angle/ListedForcesTest.Ifunc/30 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/31 25: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/32 25: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) 25: [----------] 33 tests from Angle/ListedForcesTest (5 ms total) 25: 25: [----------] 18 tests from Dihedral/ListedForcesTest 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/0 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/1 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/2 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/2 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/3 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/3 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/4 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/4 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/5 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/5 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/6 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/6 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/7 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/7 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/8 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/9 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/9 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/10 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/10 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/11 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/11 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/12 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/12 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/13 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/13 (1 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/14 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/14 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/15 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/15 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/16 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) 25: [----------] 18 tests from Dihedral/ListedForcesTest (3 ms total) 25: 25: [----------] 12 tests from Polarize/ListedForcesTest 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 25: [ OK ] Polarize/ListedForcesTest.Ifunc/0 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/1 25: [ OK ] Polarize/ListedForcesTest.Ifunc/1 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/2 25: [ OK ] Polarize/ListedForcesTest.Ifunc/2 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/3 25: [ OK ] Polarize/ListedForcesTest.Ifunc/3 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/4 25: [ OK ] Polarize/ListedForcesTest.Ifunc/4 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/5 25: [ OK ] Polarize/ListedForcesTest.Ifunc/5 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/6 25: [ OK ] Polarize/ListedForcesTest.Ifunc/6 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/7 25: [ OK ] Polarize/ListedForcesTest.Ifunc/7 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/8 25: [ OK ] Polarize/ListedForcesTest.Ifunc/8 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/9 25: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/10 25: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 25: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) 25: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total) 25: 25: [----------] 18 tests from Restraints/ListedForcesTest 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 25: [ OK ] Restraints/ListedForcesTest.Ifunc/0 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/1 25: [ OK ] Restraints/ListedForcesTest.Ifunc/1 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/2 25: [ OK ] Restraints/ListedForcesTest.Ifunc/2 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/3 25: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/4 25: [ OK ] Restraints/ListedForcesTest.Ifunc/4 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/5 25: [ OK ] Restraints/ListedForcesTest.Ifunc/5 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/6 25: [ OK ] Restraints/ListedForcesTest.Ifunc/6 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/7 25: [ OK ] Restraints/ListedForcesTest.Ifunc/7 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/8 25: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/9 25: [ OK ] Restraints/ListedForcesTest.Ifunc/9 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/10 25: [ OK ] Restraints/ListedForcesTest.Ifunc/10 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/11 25: [ OK ] Restraints/ListedForcesTest.Ifunc/11 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/12 25: [ OK ] Restraints/ListedForcesTest.Ifunc/12 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/13 25: [ OK ] Restraints/ListedForcesTest.Ifunc/13 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/14 25: [ OK ] Restraints/ListedForcesTest.Ifunc/14 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/15 25: [ OK ] Restraints/ListedForcesTest.Ifunc/15 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/16 25: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 25: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) 25: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) 25: 25: [----------] 3 tests from BondZeroLength/ListedForcesTest 25: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 25: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/0 (0 ms) 25: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/1 25: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/1 (0 ms) 25: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/2 25: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/2 (0 ms) 25: [----------] 3 tests from BondZeroLength/ListedForcesTest (0 ms total) 25: 25: [----------] 3 tests from AngleZero/ListedForcesTest 25: [ RUN ] AngleZero/ListedForcesTest.Ifunc/0 25: [ OK ] AngleZero/ListedForcesTest.Ifunc/0 (0 ms) 25: [ RUN ] AngleZero/ListedForcesTest.Ifunc/1 25: [ OK ] AngleZero/ListedForcesTest.Ifunc/1 (0 ms) 25: [ RUN ] AngleZero/ListedForcesTest.Ifunc/2 25: [ OK ] AngleZero/ListedForcesTest.Ifunc/2 (0 ms) 25: [----------] 3 tests from AngleZero/ListedForcesTest (0 ms total) 25: 25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/0 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/0 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/1 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/1 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/2 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/2 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/3 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/3 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/4 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/4 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/5 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/5 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/6 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/6 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/7 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/7 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/8 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/8 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/9 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/9 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/10 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) 25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total) 25: 25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/1 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/1 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/2 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/2 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/3 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/3 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/4 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/4 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/5 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/5 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/6 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/6 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) 25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) 25: 25: [----------] Global test environment tear-down 25: [==========] 132 tests from 9 test suites ran. (23 ms total) 25: [ PASSED ] 132 tests. 25/92 Test #25: ListedForcesTest .......................... Passed 0.04 sec test 26 Start 26: NbnxmTests 26: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/nbnxm-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/NbnxmTests.xml" 26: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests 26: Test timeout computed to be: 30 26: [==========] Running 383 tests from 4 test suites. 26: [----------] Global test environment set-up. 26: [----------] 18 tests from KernelSetupTest 26: [ RUN ] KernelSetupTest.getCoulombKernelTypeRF 26: [ OK ] KernelSetupTest.getCoulombKernelTypeRF (0 ms) 26: [ RUN ] KernelSetupTest.getCoulombKernelTypeCut 26: [ OK ] KernelSetupTest.getCoulombKernelTypeCut (0 ms) 26: [ RUN ] KernelSetupTest.getCoulombKernelTypeTable 26: [ OK ] KernelSetupTest.getCoulombKernelTypeTable (0 ms) 26: [ RUN ] KernelSetupTest.getCoulombKernelTypeTableTwin 26: [ OK ] KernelSetupTest.getCoulombKernelTypeTableTwin (0 ms) 26: [ RUN ] KernelSetupTest.getCoulombKernelTypeEwald 26: [ OK ] KernelSetupTest.getCoulombKernelTypeEwald (0 ms) 26: [ RUN ] KernelSetupTest.getCoulombKernelTypeEwaldTwin 26: [ OK ] KernelSetupTest.getCoulombKernelTypeEwaldTwin (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutCombGeomNone 26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutCombGeomNone (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutCombGeomPotShift 26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutCombGeomPotShift (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutCombLBNone 26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutCombLBNone (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutCombLBPotShift 26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutCombLBPotShift (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutCombNoneNone 26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutCombNoneNone (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutCombNonePotShift 26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutCombNonePotShift (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutThrows 26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutThrows (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutForceSwitch 26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutForceSwitch (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypePmeGeom 26: [ OK ] KernelSetupTest.getVdwKernelTypePmeGeom (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypePmeNone 26: [ OK ] KernelSetupTest.getVdwKernelTypePmeNone (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutPotSwitch 26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutPotSwitch (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeAllCountThrows 26: [ OK ] KernelSetupTest.getVdwKernelTypeAllCountThrows (0 ms) 26: [----------] 18 tests from KernelSetupTest (0 ms total) 26: 26: [----------] 2 tests from SimdEnergyAccumulatorTest 26: [ RUN ] SimdEnergyAccumulatorTest.SingleEnergyGroupSimd4xM 26: [ OK ] SimdEnergyAccumulatorTest.SingleEnergyGroupSimd4xM (0 ms) 26: [ RUN ] SimdEnergyAccumulatorTest.EnergyGroupsSimd4xM 26: [ OK ] SimdEnergyAccumulatorTest.EnergyGroupsSimd4xM (0 ms) 26: [----------] 2 tests from SimdEnergyAccumulatorTest (0 ms total) 26: 26: [----------] 3 tests from WithParameters/CpuListDiagonalExclusionsTest 26: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0 26: [ OK ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0 (0 ms) 26: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/1 26: [ OK ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/1 (0 ms) 26: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/2 26: [ OK ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/2 (0 ms) 26: [----------] 3 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total) 26: 26: [----------] 360 tests from Combinations/NbnxmKernelTest 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [----------] 360 tests from Combinations/NbnxmKernelTest (386 ms total) 26: 26: [----------] Global test environment tear-down 26: [==========] 383 tests from 4 test suites ran. (387 ms total) 26: [ PASSED ] 185 tests. 26: [ SKIPPED ] 198 tests, listed below: 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26/92 Test #26: NbnxmTests ................................ Passed 0.41 sec test 27 Start 27: NbnxmGpuTests 27: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/nbnxm-gpu-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/NbnxmGpuTests.xml" 27: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests 27: Test timeout computed to be: 30 27: [==========] Running 0 tests from 0 test suites. 27: [==========] 0 tests from 0 test suites ran. (0 ms total) 27: [ PASSED ] 0 tests. 27/92 Test #27: NbnxmGpuTests ............................. Passed 0.04 sec test 28 Start 28: CommandLineUnitTests 28: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/commandline-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/CommandLineUnitTests.xml" 28: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests 28: Test timeout computed to be: 30 28: [==========] Running 60 tests from 7 test suites. 28: [----------] Global test environment set-up. 28: [----------] 3 tests from CommandLineHelpModuleTest 28: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp 28: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (0 ms) 28: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 28: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 28: [ RUN ] CommandLineHelpModuleTest.ExportsHelp 28: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) 28: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) 28: 28: [----------] 7 tests from CommandLineHelpWriterTest 28: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes 28: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables 28: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesLongFileOptions 28: [ OK ] CommandLineHelpWriterTest.HandlesLongFileOptions (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesLongOptions 28: [ OK ] CommandLineHelpWriterTest.HandlesLongOptions (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesOptionGroups 28: [ OK ] CommandLineHelpWriterTest.HandlesOptionGroups (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesHelpText 28: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 28: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) 28: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) 28: 28: [----------] 6 tests from CommandLineModuleManagerTest 28: [ RUN ] CommandLineModuleManagerTest.RunsModule 28: [ OK ] CommandLineModuleManagerTest.RunsModule (0 ms) 28: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelp 28: [ OK ] CommandLineModuleManagerTest.RunsModuleHelp (0 ms) 28: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet 28: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet (0 ms) 28: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpWithDashH 28: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashH (0 ms) 28: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule 28: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule (0 ms) 28: [ RUN ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames 28: [ OK ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames (0 ms) 28: [----------] 6 tests from CommandLineModuleManagerTest (0 ms total) 28: 28: [----------] 13 tests from CommandLineParserTest 28: [ RUN ] CommandLineParserTest.HandlesSingleValues 28: [ OK ] CommandLineParserTest.HandlesSingleValues (0 ms) 28: [ RUN ] CommandLineParserTest.HandlesBooleanWithoutArgument 28: [ OK ] CommandLineParserTest.HandlesBooleanWithoutArgument (0 ms) 28: [ RUN ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument 28: [ OK ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument (0 ms) 28: [ RUN ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument 28: [ OK ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument (0 ms) 28: [ RUN ] CommandLineParserTest.HandlesNegativeNumbers 28: [ OK ] CommandLineParserTest.HandlesNegativeNumbers (0 ms) 28: [ RUN ] CommandLineParserTest.HandlesString 28: [ OK ] CommandLineParserTest.HandlesString (0 ms) 28: [ RUN ] CommandLineParserTest.RejectsStringWithMultipleValues 28: [ OK ] CommandLineParserTest.RejectsStringWithMultipleValues (0 ms) 28: [ RUN ] CommandLineParserTest.HandlesDoubleDashOptionPrefix 28: [ OK ] CommandLineParserTest.HandlesDoubleDashOptionPrefix (0 ms) 28: [ RUN ] CommandLineParserTest.HandlesOptionsStartingWithNumbers 28: [ OK ] CommandLineParserTest.HandlesOptionsStartingWithNumbers (0 ms) 28: [ RUN ] CommandLineParserTest.HandlesSkipUnknown 28: [ OK ] CommandLineParserTest.HandlesSkipUnknown (0 ms) 28: [ RUN ] CommandLineParserTest.RejectsPositionalArgumentsByDefault 28: [ OK ] CommandLineParserTest.RejectsPositionalArgumentsByDefault (0 ms) 28: [ RUN ] CommandLineParserTest.CanAllowPositionalArguments 28: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 28: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions 28: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) 28: [----------] 13 tests from CommandLineParserTest (0 ms total) 28: 28: [----------] 6 tests from CommandLineProgramContextTest 28: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath 28: [ OK ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath (0 ms) 28: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithRelativePath 28: [ OK ] CommandLineProgramContextTest.FindsBinaryWithRelativePath (0 ms) 28: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromPath 28: [ OK ] CommandLineProgramContextTest.FindsBinaryFromPath (0 ms) 28: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory 28: [ OK ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory (0 ms) 28: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink 28: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (0 ms) 28: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink 28: [ OK ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink (0 ms) 28: [----------] 6 tests from CommandLineProgramContextTest (0 ms total) 28: 28: [----------] 3 tests from OutputNamesTest 28: [ RUN ] OutputNamesTest.CanBeSuffixed 28: [ OK ] OutputNamesTest.CanBeSuffixed (0 ms) 28: [ RUN ] OutputNamesTest.HasSuffixFromNoAppend 28: [ OK ] OutputNamesTest.HasSuffixFromNoAppend (0 ms) 28: [ RUN ] OutputNamesTest.CanHavePartNumberAdded 28: [ OK ] OutputNamesTest.CanHavePartNumberAdded (0 ms) 28: [----------] 3 tests from OutputNamesTest (0 ms total) 28: 28: [----------] 22 tests from ParseCommonArgsTest 28: [ RUN ] ParseCommonArgsTest.ParsesIntegerArgs 28: [ OK ] ParseCommonArgsTest.ParsesIntegerArgs (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesInt64Args 28: [ OK ] ParseCommonArgsTest.ParsesInt64Args (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesRealArgs 28: [ OK ] ParseCommonArgsTest.ParsesRealArgs (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesStringArgs 28: [ OK ] ParseCommonArgsTest.ParsesStringArgs (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesBooleanArgs 28: [ OK ] ParseCommonArgsTest.ParsesBooleanArgs (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesBooleanArgsToValuesOfSuitableEnum 28: [ OK ] ParseCommonArgsTest.ParsesBooleanArgsToValuesOfSuitableEnum (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesVectorArgs 28: [ OK ] ParseCommonArgsTest.ParsesVectorArgs (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesTimeArgs 28: [ OK ] ParseCommonArgsTest.ParsesTimeArgs (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesTimeArgsWithTimeUnit 28: [ OK ] ParseCommonArgsTest.ParsesTimeArgsWithTimeUnit (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesEnumArgs 28: [ OK ] ParseCommonArgsTest.ParsesEnumArgs (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesFileArgs 28: [ OK ] ParseCommonArgsTest.ParsesFileArgs (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesFileArgsWithDefaults 28: [ OK ] ParseCommonArgsTest.ParsesFileArgsWithDefaults (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesFileArgsWithDefaultFileName 28: [ OK ] ParseCommonArgsTest.ParsesFileArgsWithDefaultFileName (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParseFileArgsWithCustomDefaultExtension 28: [ OK ] ParseCommonArgsTest.ParseFileArgsWithCustomDefaultExtension (0 ms) 28: [ RUN ] ParseCommonArgsTest.HandlesNonExistentInputFiles 28: [ OK ] ParseCommonArgsTest.HandlesNonExistentInputFiles (0 ms) 28: [ RUN ] ParseCommonArgsTest.HandlesNonExistentOptionalInputFiles 28: [ OK ] ParseCommonArgsTest.HandlesNonExistentOptionalInputFiles (0 ms) 28: [ RUN ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified 28: [ OK ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified (0 ms) 28: [ RUN ] ParseCommonArgsTest.HandlesCompressedFiles 28: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (0 ms) 28: [ RUN ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension 28: Value is /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary/ParseCommonArgsTest_AcceptsUnknownTrajectoryExtension.foo 28: [ OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms) 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName 28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (80 ms) 28: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 28: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) 28: [----------] 22 tests from ParseCommonArgsTest (83 ms total) 28: 28: [----------] Global test environment tear-down 28: [==========] 60 tests from 7 test suites ran. (88 ms total) 28: [ PASSED ] 60 tests. 28/92 Test #28: CommandLineUnitTests ...................... Passed 0.10 sec test 29 Start 29: DomDecTests 29: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/domdec-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/DomDecTests.xml" 29: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests 29: Test timeout computed to be: 30 29: [==========] Running 9 tests from 2 test suites. 29: [----------] Global test environment set-up. 29: [----------] 7 tests from HashedMap 29: [ RUN ] HashedMap.InsertsFinds 29: [ OK ] HashedMap.InsertsFinds (0 ms) 29: [ RUN ] HashedMap.NegativeKeysWork 29: [ OK ] HashedMap.NegativeKeysWork (0 ms) 29: [ RUN ] HashedMap.InsertsErases 29: [ OK ] HashedMap.InsertsErases (0 ms) 29: [ RUN ] HashedMap.InsertsOrAssigns 29: [ OK ] HashedMap.InsertsOrAssigns (0 ms) 29: [ RUN ] HashedMap.Clears 29: [ OK ] HashedMap.Clears (0 ms) 29: [ RUN ] HashedMap.LinkedEntries 29: [ OK ] HashedMap.LinkedEntries (0 ms) 29: [ RUN ] HashedMap.ResizesTable 29: [ OK ] HashedMap.ResizesTable (0 ms) 29: [----------] 7 tests from HashedMap (0 ms total) 29: 29: [----------] 2 tests from LocalAtomSetManager 29: [ RUN ] LocalAtomSetManager.CanAddEmptyLocalAtomSet 29: [ OK ] LocalAtomSetManager.CanAddEmptyLocalAtomSet (0 ms) 29: [ RUN ] LocalAtomSetManager.CanAddandReadLocalAtomSetIndices 29: [ OK ] LocalAtomSetManager.CanAddandReadLocalAtomSetIndices (0 ms) 29: [----------] 2 tests from LocalAtomSetManager (0 ms total) 29: 29: [----------] Global test environment tear-down 29: [==========] 9 tests from 2 test suites ran. (0 ms total) 29: [ PASSED ] 9 tests. 29/92 Test #29: DomDecTests ............................... Passed 0.01 sec test 30 Start 30: DomDecMpiTests 30: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/domdec-mpi-test "-ntmpi" "4" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/DomDecMpiTests.xml" 30: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests 30: Test timeout computed to be: 30 30: [==========] Running 4 tests from 1 test suite. 30: [----------] Global test environment set-up. 30: [----------] 4 tests from HaloExchangeTest 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse 30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses 30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim 30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) 30: [----------] 4 tests from HaloExchangeTest (1 ms total) 30: 30: [----------] Global test environment tear-down 30: [==========] 4 tests from 1 test suite ran. (1 ms total) 30: [ PASSED ] 4 tests. 30/92 Test #30: DomDecMpiTests ............................ Passed 0.05 sec test 31 Start 31: EwaldUnitTests 31: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/ewald-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/EwaldUnitTests.xml" 31: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests 31: Test timeout computed to be: 30 31: [==========] Running 407 tests from 9 test suites. 31: [----------] Global test environment set-up. 31: [----------] 6 tests from SeparatePmeRanksPermittedTest 31: [ RUN ] SeparatePmeRanksPermittedTest.ZeroPmeDisableReasons 31: [ OK ] SeparatePmeRanksPermittedTest.ZeroPmeDisableReasons (0 ms) 31: [ RUN ] SeparatePmeRanksPermittedTest.CanBeDisabled 31: [ OK ] SeparatePmeRanksPermittedTest.CanBeDisabled (0 ms) 31: [ RUN ] SeparatePmeRanksPermittedTest.OneDisableReasonFlag 31: [ OK ] SeparatePmeRanksPermittedTest.OneDisableReasonFlag (0 ms) 31: [ RUN ] SeparatePmeRanksPermittedTest.OneDisableReasonText 31: [ OK ] SeparatePmeRanksPermittedTest.OneDisableReasonText (0 ms) 31: [ RUN ] SeparatePmeRanksPermittedTest.TwoDisableReasonText 31: [ OK ] SeparatePmeRanksPermittedTest.TwoDisableReasonText (0 ms) 31: [ RUN ] SeparatePmeRanksPermittedTest.EmptyDisableReasonText 31: [ OK ] SeparatePmeRanksPermittedTest.EmptyDisableReasonText (0 ms) 31: [----------] 6 tests from SeparatePmeRanksPermittedTest (0 ms total) 31: 31: [----------] 108 tests from Pme_SplineAndSpreadTest 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (12 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 31: [----------] 108 tests from Pme_SplineAndSpreadTest (105 ms total) 31: 31: [----------] 64 tests from Pme_SolveTest 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [----------] 64 tests from Pme_SolveTest (14 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (5 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (8 ms total) 31: 31: [----------] 64 tests from PmeDiffEps_SolveTest 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [----------] 64 tests from PmeDiffEps_SolveTest (14 ms total) 31: 31: [----------] 72 tests from Pme_GatherTest 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 31: [----------] 72 tests from Pme_GatherTest (20 ms total) 31: 31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 (0 ms) 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/1 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/1 (0 ms) 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (1 ms) 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) 31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (1 ms total) 31: 31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) 31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (31 ms total) 31: 31: [----------] Global test environment tear-down 31: [==========] 407 tests from 9 test suites ran. (201 ms total) 31: [ PASSED ] 311 tests. 31: [ SKIPPED ] 96 tests, listed below: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31/92 Test #31: EwaldUnitTests ............................ Passed 0.25 sec test 32 Start 32: FFTUnitTests 32: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/fft-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/FFTUnitTests.xml" 32: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fft/tests 32: Test timeout computed to be: 1920 32: [==========] Running 15 tests from 4 test suites. 32: [----------] Global test environment set-up. 32: [----------] 2 tests from ManyFFTTest 32: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test 32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms) 32: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test 32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (13 ms) 32: [----------] 2 tests from ManyFFTTest (18 ms total) 32: 32: [----------] 1 test from FFTTest 32: [ RUN ] FFTTest.Real2DLength18_15Test 32: [ OK ] FFTTest.Real2DLength18_15Test (3 ms) 32: [----------] 1 test from FFTTest (3 ms total) 32: 32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (2 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (7 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (10 ms) 32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (25 ms total) 32: 32: [----------] 2 tests from Works/ParameterizedFFTTest3D 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) 32: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) 32: 32: [----------] Global test environment tear-down 32: [==========] 15 tests from 4 test suites ran. (49 ms total) 32: [ PASSED ] 15 tests. 32/92 Test #32: FFTUnitTests .............................. Passed 0.10 sec test 33 Start 33: GpuUtilsUnitTests 33: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/gpu_utils-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/GpuUtilsUnitTests.xml" 33: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests 33: Test timeout computed to be: 30 33: [==========] Running 67 tests from 22 test suites. 33: [----------] Global test environment set-up. 33: [----------] 2 tests from ClfftInitializer 33: [ RUN ] ClfftInitializer.SingleInitializationWorks 33: [ OK ] ClfftInitializer.SingleInitializationWorks (0 ms) 33: [ RUN ] ClfftInitializer.TwoInitializationsWork 33: [ OK ] ClfftInitializer.TwoInitializationsWork (0 ms) 33: [----------] 2 tests from ClfftInitializer (0 ms total) 33: 33: [----------] 1 test from DevicesAvailable 33: [ RUN ] DevicesAvailable.ShouldBeAbleToRunOnDevice 33: [ OK ] DevicesAvailable.ShouldBeAbleToRunOnDevice (0 ms) 33: [----------] 1 test from DevicesAvailable (0 ms total) 33: 33: [----------] 1 test from DeviceStreamManagerTest 33: [ RUN ] DeviceStreamManagerTest.CorrectStreamsAreReturnedOnNonbondedDevice 33: [ OK ] DeviceStreamManagerTest.CorrectStreamsAreReturnedOnNonbondedDevice (0 ms) 33: [----------] 1 test from DeviceStreamManagerTest (0 ms total) 33: 33: [----------] 2 tests from HostAllocatorTest/0, where TypeParam = int 33: [ RUN ] HostAllocatorTest/0.EmptyMemoryAlwaysWorks 33: [ OK ] HostAllocatorTest/0.EmptyMemoryAlwaysWorks (0 ms) 33: [ RUN ] HostAllocatorTest/0.StatefulAllocatorUsesMemory 33: [ OK ] HostAllocatorTest/0.StatefulAllocatorUsesMemory (0 ms) 33: [----------] 2 tests from HostAllocatorTest/0 (0 ms total) 33: 33: [----------] 2 tests from HostAllocatorTest/1, where TypeParam = float 33: [ RUN ] HostAllocatorTest/1.EmptyMemoryAlwaysWorks 33: [ OK ] HostAllocatorTest/1.EmptyMemoryAlwaysWorks (0 ms) 33: [ RUN ] HostAllocatorTest/1.StatefulAllocatorUsesMemory 33: [ OK ] HostAllocatorTest/1.StatefulAllocatorUsesMemory (0 ms) 33: [----------] 2 tests from HostAllocatorTest/1 (0 ms total) 33: 33: [----------] 2 tests from HostAllocatorTest/2, where TypeParam = gmx::BasicVector 33: [ RUN ] HostAllocatorTest/2.EmptyMemoryAlwaysWorks 33: [ OK ] HostAllocatorTest/2.EmptyMemoryAlwaysWorks (0 ms) 33: [ RUN ] HostAllocatorTest/2.StatefulAllocatorUsesMemory 33: [ OK ] HostAllocatorTest/2.StatefulAllocatorUsesMemory (0 ms) 33: [----------] 2 tests from HostAllocatorTest/2 (0 ms total) 33: 33: [----------] 2 tests from HostAllocatorTest/3, where TypeParam = gmx::test::MoveOnly 33: [ RUN ] HostAllocatorTest/3.EmptyMemoryAlwaysWorks 33: [ OK ] HostAllocatorTest/3.EmptyMemoryAlwaysWorks (0 ms) 33: [ RUN ] HostAllocatorTest/3.StatefulAllocatorUsesMemory 33: [ OK ] HostAllocatorTest/3.StatefulAllocatorUsesMemory (0 ms) 33: [----------] 2 tests from HostAllocatorTest/3 (0 ms total) 33: 33: [----------] 3 tests from HostAllocatorTestCopyable/0, where TypeParam = int 33: [ RUN ] HostAllocatorTestCopyable/0.VectorsWithDefaultHostAllocatorAlwaysWorks 33: [ OK ] HostAllocatorTestCopyable/0.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 33: [ RUN ] HostAllocatorTestCopyable/0.TransfersWithoutPinningWork 33: [ OK ] HostAllocatorTestCopyable/0.TransfersWithoutPinningWork (0 ms) 33: [ RUN ] HostAllocatorTestCopyable/0.FillInputAlsoWorksAfterCallingReserve 33: [ OK ] HostAllocatorTestCopyable/0.FillInputAlsoWorksAfterCallingReserve (0 ms) 33: [----------] 3 tests from HostAllocatorTestCopyable/0 (0 ms total) 33: 33: [----------] 3 tests from HostAllocatorTestCopyable/1, where TypeParam = float 33: [ RUN ] HostAllocatorTestCopyable/1.VectorsWithDefaultHostAllocatorAlwaysWorks 33: [ OK ] HostAllocatorTestCopyable/1.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 33: [ RUN ] HostAllocatorTestCopyable/1.TransfersWithoutPinningWork 33: [ OK ] HostAllocatorTestCopyable/1.TransfersWithoutPinningWork (0 ms) 33: [ RUN ] HostAllocatorTestCopyable/1.FillInputAlsoWorksAfterCallingReserve 33: [ OK ] HostAllocatorTestCopyable/1.FillInputAlsoWorksAfterCallingReserve (0 ms) 33: [----------] 3 tests from HostAllocatorTestCopyable/1 (0 ms total) 33: 33: [----------] 3 tests from HostAllocatorTestCopyable/2, where TypeParam = gmx::BasicVector 33: [ RUN ] HostAllocatorTestCopyable/2.VectorsWithDefaultHostAllocatorAlwaysWorks 33: [ OK ] HostAllocatorTestCopyable/2.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 33: [ RUN ] HostAllocatorTestCopyable/2.TransfersWithoutPinningWork 33: [ OK ] HostAllocatorTestCopyable/2.TransfersWithoutPinningWork (0 ms) 33: [ RUN ] HostAllocatorTestCopyable/2.FillInputAlsoWorksAfterCallingReserve 33: [ OK ] HostAllocatorTestCopyable/2.FillInputAlsoWorksAfterCallingReserve (0 ms) 33: [----------] 3 tests from HostAllocatorTestCopyable/2 (0 ms total) 33: 33: [----------] 5 tests from HostAllocatorTestNoMem/0, where TypeParam = int 33: [ RUN ] HostAllocatorTestNoMem/0.CreateVector 33: [ OK ] HostAllocatorTestNoMem/0.CreateVector (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/0.MoveAssignment 33: [ OK ] HostAllocatorTestNoMem/0.MoveAssignment (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/0.MoveConstruction 33: [ OK ] HostAllocatorTestNoMem/0.MoveConstruction (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/0.Swap 33: [ OK ] HostAllocatorTestNoMem/0.Swap (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/0.Comparison 33: [ OK ] HostAllocatorTestNoMem/0.Comparison (0 ms) 33: [----------] 5 tests from HostAllocatorTestNoMem/0 (0 ms total) 33: 33: [----------] 5 tests from HostAllocatorTestNoMem/1, where TypeParam = float 33: [ RUN ] HostAllocatorTestNoMem/1.CreateVector 33: [ OK ] HostAllocatorTestNoMem/1.CreateVector (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/1.MoveAssignment 33: [ OK ] HostAllocatorTestNoMem/1.MoveAssignment (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/1.MoveConstruction 33: [ OK ] HostAllocatorTestNoMem/1.MoveConstruction (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/1.Swap 33: [ OK ] HostAllocatorTestNoMem/1.Swap (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/1.Comparison 33: [ OK ] HostAllocatorTestNoMem/1.Comparison (0 ms) 33: [----------] 5 tests from HostAllocatorTestNoMem/1 (0 ms total) 33: 33: [----------] 5 tests from HostAllocatorTestNoMem/2, where TypeParam = gmx::BasicVector 33: [ RUN ] HostAllocatorTestNoMem/2.CreateVector 33: [ OK ] HostAllocatorTestNoMem/2.CreateVector (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/2.MoveAssignment 33: [ OK ] HostAllocatorTestNoMem/2.MoveAssignment (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/2.MoveConstruction 33: [ OK ] HostAllocatorTestNoMem/2.MoveConstruction (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/2.Swap 33: [ OK ] HostAllocatorTestNoMem/2.Swap (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/2.Comparison 33: [ OK ] HostAllocatorTestNoMem/2.Comparison (0 ms) 33: [----------] 5 tests from HostAllocatorTestNoMem/2 (0 ms total) 33: 33: [----------] 5 tests from HostAllocatorTestNoMem/3, where TypeParam = gmx::test::MoveOnly 33: [ RUN ] HostAllocatorTestNoMem/3.CreateVector 33: [ OK ] HostAllocatorTestNoMem/3.CreateVector (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/3.MoveAssignment 33: [ OK ] HostAllocatorTestNoMem/3.MoveAssignment (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/3.MoveConstruction 33: [ OK ] HostAllocatorTestNoMem/3.MoveConstruction (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/3.Swap 33: [ OK ] HostAllocatorTestNoMem/3.Swap (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/3.Comparison 33: [ OK ] HostAllocatorTestNoMem/3.Comparison (0 ms) 33: [----------] 5 tests from HostAllocatorTestNoMem/3 (0 ms total) 33: 33: [----------] 3 tests from HostAllocatorTestNoMemCopyable/0, where TypeParam = int 33: [ RUN ] HostAllocatorTestNoMemCopyable/0.CopyAssignment 33: [ OK ] HostAllocatorTestNoMemCopyable/0.CopyAssignment (0 ms) 33: [ RUN ] HostAllocatorTestNoMemCopyable/0.CopyConstruction 33: [ OK ] HostAllocatorTestNoMemCopyable/0.CopyConstruction (0 ms) 33: [ RUN ] HostAllocatorTestNoMemCopyable/0.CopyConstructionOfStructHoldingAHostVectorDoesNotCopyTheAllocator 33: [ OK ] HostAllocatorTestNoMemCopyable/0.CopyConstructionOfStructHoldingAHostVectorDoesNotCopyTheAllocator (0 ms) 33: [----------] 3 tests from HostAllocatorTestNoMemCopyable/0 (0 ms total) 33: 33: [----------] 3 tests from HostAllocatorTestNoMemCopyable/1, where TypeParam = float 33: [ RUN ] HostAllocatorTestNoMemCopyable/1.CopyAssignment 33: [ OK ] HostAllocatorTestNoMemCopyable/1.CopyAssignment (0 ms) 33: [ RUN ] HostAllocatorTestNoMemCopyable/1.CopyConstruction 33: [ OK ] HostAllocatorTestNoMemCopyable/1.CopyConstruction (0 ms) 33: [ RUN ] HostAllocatorTestNoMemCopyable/1.CopyConstructionOfStructHoldingAHostVectorDoesNotCopyTheAllocator 33: [ OK ] HostAllocatorTestNoMemCopyable/1.CopyConstructionOfStructHoldingAHostVectorDoesNotCopyTheAllocator (0 ms) 33: [----------] 3 tests from HostAllocatorTestNoMemCopyable/1 (0 ms total) 33: 33: [----------] 3 tests from HostAllocatorTestNoMemCopyable/2, where TypeParam = gmx::BasicVector 33: [ RUN ] HostAllocatorTestNoMemCopyable/2.CopyAssignment 33: [ OK ] HostAllocatorTestNoMemCopyable/2.CopyAssignment (0 ms) 33: [ RUN ] HostAllocatorTestNoMemCopyable/2.CopyConstruction 33: [ OK ] HostAllocatorTestNoMemCopyable/2.CopyConstruction (0 ms) 33: [ RUN ] HostAllocatorTestNoMemCopyable/2.CopyConstructionOfStructHoldingAHostVectorDoesNotCopyTheAllocator 33: [ OK ] HostAllocatorTestNoMemCopyable/2.CopyConstructionOfStructHoldingAHostVectorDoesNotCopyTheAllocator (0 ms) 33: [----------] 3 tests from HostAllocatorTestNoMemCopyable/2 (0 ms total) 33: 33: [----------] 1 test from HostAllocatorUntypedTest 33: [ RUN ] HostAllocatorUntypedTest.Comparison 33: [ OK ] HostAllocatorUntypedTest.Comparison (0 ms) 33: [----------] 1 test from HostAllocatorUntypedTest (0 ms total) 33: 33: [----------] 4 tests from AllocatorTest/0, where TypeParam = gmx::Allocator 33: [ RUN ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment 33: [ OK ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment 33: [ OK ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment 33: [ OK ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/0.Move 33: [ OK ] AllocatorTest/0.Move (0 ms) 33: [----------] 4 tests from AllocatorTest/0 (0 ms total) 33: 33: [----------] 4 tests from AllocatorTest/1, where TypeParam = gmx::Allocator 33: [ RUN ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment 33: [ OK ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment 33: [ OK ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment 33: [ OK ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/1.Move 33: [ OK ] AllocatorTest/1.Move (0 ms) 33: [----------] 4 tests from AllocatorTest/1 (0 ms total) 33: 33: [----------] 4 tests from AllocatorTest/2, where TypeParam = gmx::Allocator, gmx::HostAllocationPolicy> 33: [ RUN ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment 33: [ OK ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment 33: [ OK ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment 33: [ OK ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/2.Move 33: [ OK ] AllocatorTest/2.Move (0 ms) 33: [----------] 4 tests from AllocatorTest/2 (0 ms total) 33: 33: [----------] 4 tests from AllocatorTest/3, where TypeParam = gmx::Allocator 33: [ RUN ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment 33: [ OK ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment 33: [ OK ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment 33: [ OK ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/3.Move 33: [ OK ] AllocatorTest/3.Move (0 ms) 33: [----------] 4 tests from AllocatorTest/3 (0 ms total) 33: 33: [----------] Global test environment tear-down 33: [==========] 67 tests from 22 test suites ran. (1 ms total) 33: [ PASSED ] 67 tests. 33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.05 sec test 34 Start 34: HardwareUnitTests 34: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/hardware-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/HardwareUnitTests.xml" 34: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/hardware/tests 34: Test timeout computed to be: 30 34: [==========] Running 22 tests from 10 test suites. 34: [----------] Global test environment set-up. 34: [----------] 1 test from CpuInfoTest 34: [ RUN ] CpuInfoTest.SupportLevel 34: [ OK ] CpuInfoTest.SupportLevel (1 ms) 34: [----------] 1 test from CpuInfoTest (1 ms total) 34: 34: [----------] 4 tests from HardwareTopologyTest 34: [ RUN ] HardwareTopologyTest.Execute 34: [ OK ] HardwareTopologyTest.Execute (21 ms) 34: [ RUN ] HardwareTopologyTest.HwlocExecute 34: [ OK ] HardwareTopologyTest.HwlocExecute (14 ms) 34: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency 34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (21 ms) 34: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency 34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (14 ms) 34: [----------] 4 tests from HardwareTopologyTest (72 ms total) 34: 34: [----------] 1 test from DevicesManagerTest 34: [ RUN ] DevicesManagerTest.Serialization 34: [ OK ] DevicesManagerTest.Serialization (0 ms) 34: [ DISABLED ] DevicesManagerTest.DISABLED_DetectsUuid 34: [----------] 1 test from DevicesManagerTest (0 ms total) 34: 34: [----------] 1 test from UuidStringTest 34: [ RUN ] UuidStringTest.Works 34: [ OK ] UuidStringTest.Works (0 ms) 34: [----------] 1 test from UuidStringTest (0 ms total) 34: 34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) 34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) 34: 34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) 34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total) 34: 34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 34: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 34: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) 34: 34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) 34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 34: 34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 34: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) 34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) 34: 34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 34: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) 34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) 34: 34: [----------] Global test environment tear-down 34: [==========] 22 tests from 10 test suites ran. (86 ms total) 34: [ PASSED ] 22 tests. 34: 34: YOU HAVE 1 DISABLED TEST 34: 34/92 Test #34: HardwareUnitTests ......................... Passed 0.10 sec test 35 Start 35: MathUnitTests 35: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/math-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MathUnitTests.xml" 35: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests 35: Test timeout computed to be: 30 35: [==========] Running 328 tests from 41 test suites. 35: [----------] Global test environment set-up. 35: [----------] 1 test from EmptyArrayRefWithPaddingTest 35: [ RUN ] EmptyArrayRefWithPaddingTest.IsEmpty 35: [ OK ] EmptyArrayRefWithPaddingTest.IsEmpty (0 ms) 35: [----------] 1 test from EmptyArrayRefWithPaddingTest (0 ms total) 35: 35: [----------] 1 test from EmptyConstArrayRefWithPaddingTest 35: [ RUN ] EmptyConstArrayRefWithPaddingTest.IsEmpty 35: [ OK ] EmptyConstArrayRefWithPaddingTest.IsEmpty (0 ms) 35: [----------] 1 test from EmptyConstArrayRefWithPaddingTest (0 ms total) 35: 35: [----------] 2 tests from ArrayRefWithPaddingTest/0, where TypeParam = gmx::ArrayRefWithPadding 35: [ RUN ] ArrayRefWithPaddingTest/0.AssignFromPaddedVectorWorks 35: [ OK ] ArrayRefWithPaddingTest/0.AssignFromPaddedVectorWorks (0 ms) 35: [ RUN ] ArrayRefWithPaddingTest/0.ConstructFromPointersWorks 35: [ OK ] ArrayRefWithPaddingTest/0.ConstructFromPointersWorks (0 ms) 35: [----------] 2 tests from ArrayRefWithPaddingTest/0 (0 ms total) 35: 35: [----------] 2 tests from ArrayRefWithPaddingTest/1, where TypeParam = gmx::ArrayRefWithPadding 35: [ RUN ] ArrayRefWithPaddingTest/1.AssignFromPaddedVectorWorks 35: [ OK ] ArrayRefWithPaddingTest/1.AssignFromPaddedVectorWorks (0 ms) 35: [ RUN ] ArrayRefWithPaddingTest/1.ConstructFromPointersWorks 35: [ OK ] ArrayRefWithPaddingTest/1.ConstructFromPointersWorks (0 ms) 35: [----------] 2 tests from ArrayRefWithPaddingTest/1 (0 ms total) 35: 35: [----------] 2 tests from ArrayRefWithPaddingTest/2, where TypeParam = gmx::ArrayRefWithPadding 35: [ RUN ] ArrayRefWithPaddingTest/2.AssignFromPaddedVectorWorks 35: [ OK ] ArrayRefWithPaddingTest/2.AssignFromPaddedVectorWorks (0 ms) 35: [ RUN ] ArrayRefWithPaddingTest/2.ConstructFromPointersWorks 35: [ OK ] ArrayRefWithPaddingTest/2.ConstructFromPointersWorks (0 ms) 35: [----------] 2 tests from ArrayRefWithPaddingTest/2 (0 ms total) 35: 35: [----------] 2 tests from InvertBoxMatrixTest 35: [ RUN ] InvertBoxMatrixTest.IdentityIsImpotent 35: [ OK ] InvertBoxMatrixTest.IdentityIsImpotent (0 ms) 35: [ RUN ] InvertBoxMatrixTest.ComputesInverseInPlace 35: [ OK ] InvertBoxMatrixTest.ComputesInverseInPlace (0 ms) 35: [----------] 2 tests from InvertBoxMatrixTest (0 ms total) 35: 35: [----------] 8 tests from ComplexNumberTest 35: [ RUN ] ComplexNumberTest.RealComplexMultiply 35: [ OK ] ComplexNumberTest.RealComplexMultiply (0 ms) 35: [ RUN ] ComplexNumberTest.RealComplexExp 35: [ OK ] ComplexNumberTest.RealComplexExp (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexAdd 35: [ OK ] ComplexNumberTest.ComplexAdd (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexSubtract 35: [ OK ] ComplexNumberTest.ComplexSubtract (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexMultiply 35: [ OK ] ComplexNumberTest.ComplexMultiply (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexDivision 35: [ OK ] ComplexNumberTest.ComplexDivision (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexConjugate 35: [ OK ] ComplexNumberTest.ComplexConjugate (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexAbs2 35: [ OK ] ComplexNumberTest.ComplexAbs2 (0 ms) 35: [----------] 8 tests from ComplexNumberTest (0 ms total) 35: 35: [----------] 11 tests from TranslateAndScaleTest 35: [ RUN ] TranslateAndScaleTest.identityTransformation 35: [ OK ] TranslateAndScaleTest.identityTransformation (0 ms) 35: [ RUN ] TranslateAndScaleTest.translationWithIdentityScaling 35: [ OK ] TranslateAndScaleTest.translationWithIdentityScaling (0 ms) 35: [ RUN ] TranslateAndScaleTest.scalingWithZeroTranslation 35: [ OK ] TranslateAndScaleTest.scalingWithZeroTranslation (0 ms) 35: [ RUN ] TranslateAndScaleTest.translationAndScalingNonTrivial 35: [ OK ] TranslateAndScaleTest.translationAndScalingNonTrivial (0 ms) 35: [ RUN ] TranslateAndScaleTest.translationAndScalingNonTrivialSingeVector 35: [ OK ] TranslateAndScaleTest.translationAndScalingNonTrivialSingeVector (0 ms) 35: [ RUN ] TranslateAndScaleTest.scalingIdentity 35: [ OK ] TranslateAndScaleTest.scalingIdentity (0 ms) 35: [ RUN ] TranslateAndScaleTest.scalingNonTrivial 35: [ OK ] TranslateAndScaleTest.scalingNonTrivial (0 ms) 35: [ RUN ] TranslateAndScaleTest.scalingNonTrivialSingleVector 35: [ OK ] TranslateAndScaleTest.scalingNonTrivialSingleVector (0 ms) 35: [ RUN ] TranslateAndScaleTest.scalingInverseNoZero 35: [ OK ] TranslateAndScaleTest.scalingInverseNoZero (0 ms) 35: [ RUN ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZero 35: [ OK ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZero (0 ms) 35: [ RUN ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZeroSingleVector 35: [ OK ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZeroSingleVector (0 ms) 35: [----------] 11 tests from TranslateAndScaleTest (0 ms total) 35: 35: [----------] 3 tests from AffineTransformationTest 35: [ RUN ] AffineTransformationTest.identityTransformYieldsSameVectors 35: [ OK ] AffineTransformationTest.identityTransformYieldsSameVectors (0 ms) 35: [ RUN ] AffineTransformationTest.applyTransformationToVectors 35: [ OK ] AffineTransformationTest.applyTransformationToVectors (0 ms) 35: [ RUN ] AffineTransformationTest.retrieveGradient 35: [ OK ] AffineTransformationTest.retrieveGradient (0 ms) 35: [----------] 3 tests from AffineTransformationTest (0 ms total) 35: 35: [----------] 14 tests from DensitySimilarityTest 35: [ RUN ] DensitySimilarityTest.InnerProductIsCorrect 35: [ OK ] DensitySimilarityTest.InnerProductIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.InnerProductGradientIsCorrect 35: [ OK ] DensitySimilarityTest.InnerProductGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch 35: [ OK ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch (0 ms) 35: [ RUN ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch 35: [ OK ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch (0 ms) 35: [ RUN ] DensitySimilarityTest.CopiedMeasureInnerProductIsCorrect 35: [ OK ] DensitySimilarityTest.CopiedMeasureInnerProductIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.RelativeEntropyOfSameDensityIsZero 35: [ OK ] DensitySimilarityTest.RelativeEntropyOfSameDensityIsZero (0 ms) 35: [ RUN ] DensitySimilarityTest.RelativeEntropyIsCorrect 35: [ OK ] DensitySimilarityTest.RelativeEntropyIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 35: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne 35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (18 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated 35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (16 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect 35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationCorrect 35: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 35: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) 35: [----------] 14 tests from DensitySimilarityTest (37 ms total) 35: 35: [----------] 6 tests from StructureSimilarityTest 35: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD 35: [ OK ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD (0 ms) 35: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRho 35: [ OK ] StructureSimilarityTest.StructureComparedToSelfHasZeroRho (0 ms) 35: [ RUN ] StructureSimilarityTest.YieldsCorrectRMSD 35: [ OK ] StructureSimilarityTest.YieldsCorrectRMSD (0 ms) 35: [ RUN ] StructureSimilarityTest.YieldsCorrectRho 35: [ OK ] StructureSimilarityTest.YieldsCorrectRho (0 ms) 35: [ RUN ] StructureSimilarityTest.YieldsCorrectRMSDWithIndex 35: [ OK ] StructureSimilarityTest.YieldsCorrectRMSDWithIndex (0 ms) 35: [ RUN ] StructureSimilarityTest.YieldsCorrectRhoWidthIndex 35: [ OK ] StructureSimilarityTest.YieldsCorrectRhoWidthIndex (0 ms) 35: [----------] 6 tests from StructureSimilarityTest (0 ms total) 35: 35: [----------] 8 tests from ExponentialMovingAverage 35: [ RUN ] ExponentialMovingAverage.ThrowsWhenLagTimeIsZero 35: [ OK ] ExponentialMovingAverage.ThrowsWhenLagTimeIsZero (0 ms) 35: [ RUN ] ExponentialMovingAverage.ThrowsWhenLagTimeIsNegative 35: [ OK ] ExponentialMovingAverage.ThrowsWhenLagTimeIsNegative (0 ms) 35: [ RUN ] ExponentialMovingAverage.LagTimeOneYieldsInstantaneousValue 35: [ OK ] ExponentialMovingAverage.LagTimeOneYieldsInstantaneousValue (0 ms) 35: [ RUN ] ExponentialMovingAverage.YieldsCorrectValue 35: [ OK ] ExponentialMovingAverage.YieldsCorrectValue (0 ms) 35: [ RUN ] ExponentialMovingAverage.SetAverageCorrectly 35: [ OK ] ExponentialMovingAverage.SetAverageCorrectly (0 ms) 35: [ RUN ] ExponentialMovingAverage.DeterminesCorrectlyIfIncreasing 35: [ OK ] ExponentialMovingAverage.DeterminesCorrectlyIfIncreasing (0 ms) 35: [ RUN ] ExponentialMovingAverage.InverseLagTimeCorrect 35: [ OK ] ExponentialMovingAverage.InverseLagTimeCorrect (0 ms) 35: [ RUN ] ExponentialMovingAverage.RoundTripAsKeyValueTree 35: [ OK ] ExponentialMovingAverage.RoundTripAsKeyValueTree (0 ms) 35: [----------] 8 tests from ExponentialMovingAverage (0 ms total) 35: 35: [----------] 21 tests from FunctionTest 35: [ RUN ] FunctionTest.StaticLog2 35: [ OK ] FunctionTest.StaticLog2 (0 ms) 35: [ RUN ] FunctionTest.Log2I32Bit 35: [ OK ] FunctionTest.Log2I32Bit (0 ms) 35: [ RUN ] FunctionTest.Log2I64Bit 35: [ OK ] FunctionTest.Log2I64Bit (0 ms) 35: [ RUN ] FunctionTest.GreatestCommonDivisor 35: [ OK ] FunctionTest.GreatestCommonDivisor (0 ms) 35: [ RUN ] FunctionTest.InvsqrtFloat 35: [ OK ] FunctionTest.InvsqrtFloat (0 ms) 35: [ RUN ] FunctionTest.InvsqrtDouble 35: [ OK ] FunctionTest.InvsqrtDouble (0 ms) 35: [ RUN ] FunctionTest.InvsqrtInteger 35: [ OK ] FunctionTest.InvsqrtInteger (0 ms) 35: [ RUN ] FunctionTest.InvcbrtFloat 35: [ OK ] FunctionTest.InvcbrtFloat (0 ms) 35: [ RUN ] FunctionTest.InvcbrtDouble 35: [ OK ] FunctionTest.InvcbrtDouble (0 ms) 35: [ RUN ] FunctionTest.InvcbrtInteger 35: [ OK ] FunctionTest.InvcbrtInteger (0 ms) 35: [ RUN ] FunctionTest.SixthrootFloat 35: [ OK ] FunctionTest.SixthrootFloat (0 ms) 35: [ RUN ] FunctionTest.SixthrootDouble 35: [ OK ] FunctionTest.SixthrootDouble (0 ms) 35: [ RUN ] FunctionTest.SixthrootInteger 35: [ OK ] FunctionTest.SixthrootInteger (0 ms) 35: [ RUN ] FunctionTest.InvsixthrootFloat 35: [ OK ] FunctionTest.InvsixthrootFloat (0 ms) 35: [ RUN ] FunctionTest.InvsixthrootDouble 35: [ OK ] FunctionTest.InvsixthrootDouble (0 ms) 35: [ RUN ] FunctionTest.InvsixthrootInteger 35: [ OK ] FunctionTest.InvsixthrootInteger (0 ms) 35: [ RUN ] FunctionTest.Powers 35: [ OK ] FunctionTest.Powers (0 ms) 35: [ RUN ] FunctionTest.ErfInvFloat 35: [ OK ] FunctionTest.ErfInvFloat (0 ms) 35: [ RUN ] FunctionTest.ErfInvDouble 35: [ OK ] FunctionTest.ErfInvDouble (0 ms) 35: [ RUN ] FunctionTest.ErfAndErfInvAreInversesFloat 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 35: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) 35: [----------] 21 tests from FunctionTest (1 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/0, where TypeParam = signed char 35: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo 35: [ OK ] FunctionTestIntegerTypes/0.IsPowerOfTwo (0 ms) 35: [ RUN ] FunctionTestIntegerTypes/0.DivideRoundUp 35: [ OK ] FunctionTestIntegerTypes/0.DivideRoundUp (0 ms) 35: [----------] 2 tests from FunctionTestIntegerTypes/0 (0 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/1, where TypeParam = unsigned char 35: [ RUN ] FunctionTestIntegerTypes/1.IsPowerOfTwo 35: [ OK ] FunctionTestIntegerTypes/1.IsPowerOfTwo (0 ms) 35: [ RUN ] FunctionTestIntegerTypes/1.DivideRoundUp 35: [ OK ] FunctionTestIntegerTypes/1.DivideRoundUp (0 ms) 35: [----------] 2 tests from FunctionTestIntegerTypes/1 (0 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/2, where TypeParam = short 35: [ RUN ] FunctionTestIntegerTypes/2.IsPowerOfTwo 35: [ OK ] FunctionTestIntegerTypes/2.IsPowerOfTwo (0 ms) 35: [ RUN ] FunctionTestIntegerTypes/2.DivideRoundUp 35: [ OK ] FunctionTestIntegerTypes/2.DivideRoundUp (0 ms) 35: [----------] 2 tests from FunctionTestIntegerTypes/2 (0 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/3, where TypeParam = unsigned short 35: [ RUN ] FunctionTestIntegerTypes/3.IsPowerOfTwo 35: [ OK ] FunctionTestIntegerTypes/3.IsPowerOfTwo (0 ms) 35: [ RUN ] FunctionTestIntegerTypes/3.DivideRoundUp 35: [ OK ] FunctionTestIntegerTypes/3.DivideRoundUp (0 ms) 35: [----------] 2 tests from FunctionTestIntegerTypes/3 (0 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/4, where TypeParam = int 35: [ RUN ] FunctionTestIntegerTypes/4.IsPowerOfTwo 35: [ OK ] FunctionTestIntegerTypes/4.IsPowerOfTwo (0 ms) 35: [ RUN ] FunctionTestIntegerTypes/4.DivideRoundUp 35: [ OK ] FunctionTestIntegerTypes/4.DivideRoundUp (0 ms) 35: [----------] 2 tests from FunctionTestIntegerTypes/4 (0 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/5, where TypeParam = unsigned int 35: [ RUN ] FunctionTestIntegerTypes/5.IsPowerOfTwo 35: [ OK ] FunctionTestIntegerTypes/5.IsPowerOfTwo (0 ms) 35: [ RUN ] FunctionTestIntegerTypes/5.DivideRoundUp 35: [ OK ] FunctionTestIntegerTypes/5.DivideRoundUp (0 ms) 35: [----------] 2 tests from FunctionTestIntegerTypes/5 (0 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/6, where TypeParam = long 35: [ RUN ] FunctionTestIntegerTypes/6.IsPowerOfTwo 35: [ OK ] FunctionTestIntegerTypes/6.IsPowerOfTwo (0 ms) 35: [ RUN ] FunctionTestIntegerTypes/6.DivideRoundUp 35: [ OK ] FunctionTestIntegerTypes/6.DivideRoundUp (0 ms) 35: [----------] 2 tests from FunctionTestIntegerTypes/6 (0 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/7, where TypeParam = unsigned long 35: [ RUN ] FunctionTestIntegerTypes/7.IsPowerOfTwo 35: [ OK ] FunctionTestIntegerTypes/7.IsPowerOfTwo (0 ms) 35: [ RUN ] FunctionTestIntegerTypes/7.DivideRoundUp 35: [ OK ] FunctionTestIntegerTypes/7.DivideRoundUp (0 ms) 35: [----------] 2 tests from FunctionTestIntegerTypes/7 (0 ms total) 35: 35: [----------] 4 tests from GaussianOn1DLattice 35: [ RUN ] GaussianOn1DLattice.sumsCloseToOne 35: [ OK ] GaussianOn1DLattice.sumsCloseToOne (0 ms) 35: [ RUN ] GaussianOn1DLattice.isCorrect 35: [ OK ] GaussianOn1DLattice.isCorrect (0 ms) 35: [ RUN ] GaussianOn1DLattice.complementaryAmplitudesSumToZero 35: [ OK ] GaussianOn1DLattice.complementaryAmplitudesSumToZero (0 ms) 35: [ RUN ] GaussianOn1DLattice.doesNotOverflowForLargeRange 35: [ OK ] GaussianOn1DLattice.doesNotOverflowForLargeRange (0 ms) 35: [----------] 4 tests from GaussianOn1DLattice (0 ms total) 35: 35: [----------] 9 tests from GaussTransformTest 35: [ RUN ] GaussTransformTest.isZeroUponConstruction 35: [ OK ] GaussTransformTest.isZeroUponConstruction (0 ms) 35: [ RUN ] GaussTransformTest.isZeroAddingZeroAmplitudeGauss 35: [ OK ] GaussTransformTest.isZeroAddingZeroAmplitudeGauss (0 ms) 35: [ RUN ] GaussTransformTest.isZeroAfterSettingZero 35: [ OK ] GaussTransformTest.isZeroAfterSettingZero (0 ms) 35: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinX 35: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinX (0 ms) 35: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinY 35: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinY (0 ms) 35: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinZ 35: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinZ (0 ms) 35: [ RUN ] GaussTransformTest.complementaryGaussAddToZero 35: [ OK ] GaussTransformTest.complementaryGaussAddToZero (0 ms) 35: [ RUN ] GaussTransformTest.centerGaussianInCubeHasExpectedValues 35: [ OK ] GaussTransformTest.centerGaussianInCubeHasExpectedValues (0 ms) 35: [ RUN ] GaussTransformTest.view 35: [ OK ] GaussTransformTest.view (0 ms) 35: [----------] 9 tests from GaussTransformTest (0 ms total) 35: 35: [----------] 3 tests from DensityFittingForce 35: [ RUN ] DensityFittingForce.isZeroWhenMatchingDensity 35: [ OK ] DensityFittingForce.isZeroWhenMatchingDensity (0 ms) 35: [ RUN ] DensityFittingForce.isZeroWhenMismatchingSameAllDirections 35: [ OK ] DensityFittingForce.isZeroWhenMismatchingSameAllDirections (0 ms) 35: [ RUN ] DensityFittingForce.pullsTowardsDerivative 35: [ OK ] DensityFittingForce.pullsTowardsDerivative (0 ms) 35: [----------] 3 tests from DensityFittingForce (0 ms total) 35: 35: [----------] 2 tests from InvertMatrixTest 35: [ RUN ] InvertMatrixTest.IdentityIsImpotent 35: [ OK ] InvertMatrixTest.IdentityIsImpotent (0 ms) 35: [ RUN ] InvertMatrixTest.ComputesInverse 35: [ OK ] InvertMatrixTest.ComputesInverse (0 ms) 35: [----------] 2 tests from InvertMatrixTest (0 ms total) 35: 35: [----------] 22 tests from MatrixTest 35: [ RUN ] MatrixTest.canSetFromArray 35: [ OK ] MatrixTest.canSetFromArray (0 ms) 35: [ RUN ] MatrixTest.canSetStaticallyFromList 35: [ OK ] MatrixTest.canSetStaticallyFromList (0 ms) 35: [ RUN ] MatrixTest.canConstructAndFill 35: [ OK ] MatrixTest.canConstructAndFill (0 ms) 35: [ RUN ] MatrixTest.canSetValues 35: [ OK ] MatrixTest.canSetValues (0 ms) 35: [ RUN ] MatrixTest.canCopyAssign 35: [ OK ] MatrixTest.canCopyAssign (0 ms) 35: [ RUN ] MatrixTest.canSwap 35: [ OK ] MatrixTest.canSwap (0 ms) 35: [ RUN ] MatrixTest.staticMultiDimArrayExtent 35: [ OK ] MatrixTest.staticMultiDimArrayExtent (0 ms) 35: [ RUN ] MatrixTest.canAddMatrix 35: [ OK ] MatrixTest.canAddMatrix (0 ms) 35: [ RUN ] MatrixTest.canSubstractMatrix 35: [ OK ] MatrixTest.canSubstractMatrix (0 ms) 35: [ RUN ] MatrixTest.canNegateMatrix 35: [ OK ] MatrixTest.canNegateMatrix (0 ms) 35: [ RUN ] MatrixTest.determinantWorks 35: [ OK ] MatrixTest.determinantWorks (0 ms) 35: [ RUN ] MatrixTest.noninvertableDeterminantIsZero 35: [ OK ] MatrixTest.noninvertableDeterminantIsZero (0 ms) 35: [ RUN ] MatrixTest.determinantOfDiagonalMatrix 35: [ OK ] MatrixTest.determinantOfDiagonalMatrix (0 ms) 35: [ RUN ] MatrixTest.traceWorks 35: [ OK ] MatrixTest.traceWorks (0 ms) 35: [ RUN ] MatrixTest.transposeWorks 35: [ OK ] MatrixTest.transposeWorks (0 ms) 35: [ RUN ] MatrixTest.transposeOfSymmetricMatrix 35: [ OK ] MatrixTest.transposeOfSymmetricMatrix (0 ms) 35: [ RUN ] MatrixTest.canCreateFromLegacyMatrix 35: [ OK ] MatrixTest.canCreateFromLegacyMatrix (0 ms) 35: [ RUN ] MatrixTest.canFillLegacyMatrix 35: [ OK ] MatrixTest.canFillLegacyMatrix (0 ms) 35: [ RUN ] MatrixTest.IdentityMatrix 35: [ OK ] MatrixTest.IdentityMatrix (0 ms) 35: [ RUN ] MatrixTest.MatrixMatrixInnerProduct 35: [ OK ] MatrixTest.MatrixMatrixInnerProduct (0 ms) 35: [ RUN ] MatrixTest.MatrixMatrixMultiplication 35: [ OK ] MatrixTest.MatrixMatrixMultiplication (0 ms) 35: [ RUN ] MatrixTest.MatrixVectorMultiplication 35: [ OK ] MatrixTest.MatrixVectorMultiplication (0 ms) 35: [----------] 22 tests from MatrixTest (0 ms total) 35: 35: [----------] 25 tests from MultiDimArrayTest 35: [ RUN ] MultiDimArrayTest.canConstructAndFillStatic 35: [ OK ] MultiDimArrayTest.canConstructAndFillStatic (0 ms) 35: [ RUN ] MultiDimArrayTest.canConstructAndFillDynamic 35: [ OK ] MultiDimArrayTest.canConstructAndFillDynamic (0 ms) 35: [ RUN ] MultiDimArrayTest.canSetValuesInStatic 35: [ OK ] MultiDimArrayTest.canSetValuesInStatic (0 ms) 35: [ RUN ] MultiDimArrayTest.canSetValuesInDynamic 35: [ OK ] MultiDimArrayTest.canSetValuesInDynamic (0 ms) 35: [ RUN ] MultiDimArrayTest.canMoveConstructStatic 35: [ OK ] MultiDimArrayTest.canMoveConstructStatic (0 ms) 35: [ RUN ] MultiDimArrayTest.canMoveConstructDynamic 35: [ OK ] MultiDimArrayTest.canMoveConstructDynamic (0 ms) 35: [ RUN ] MultiDimArrayTest.canMoveAssignStatic 35: [ OK ] MultiDimArrayTest.canMoveAssignStatic (0 ms) 35: [ RUN ] MultiDimArrayTest.canMoveAssignDynamic 35: [ OK ] MultiDimArrayTest.canMoveAssignDynamic (0 ms) 35: [ RUN ] MultiDimArrayTest.canCopyConstructStatic 35: [ OK ] MultiDimArrayTest.canCopyConstructStatic (0 ms) 35: [ RUN ] MultiDimArrayTest.canCopyConstructDynamic 35: [ OK ] MultiDimArrayTest.canCopyConstructDynamic (0 ms) 35: [ RUN ] MultiDimArrayTest.canCopyAssignStatic 35: [ OK ] MultiDimArrayTest.canCopyAssignStatic (0 ms) 35: [ RUN ] MultiDimArrayTest.canCopyAssignDynamic 35: [ OK ] MultiDimArrayTest.canCopyAssignDynamic (0 ms) 35: [ RUN ] MultiDimArrayTest.canSwapStatic 35: [ OK ] MultiDimArrayTest.canSwapStatic (0 ms) 35: [ RUN ] MultiDimArrayTest.canSwapDynamic 35: [ OK ] MultiDimArrayTest.canSwapDynamic (0 ms) 35: [ RUN ] MultiDimArrayTest.staticMultiDimArrayExtent 35: [ OK ] MultiDimArrayTest.staticMultiDimArrayExtent (0 ms) 35: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayExtent 35: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayExtent (0 ms) 35: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayResizesToCorrectExtent 35: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayResizesToCorrectExtent (0 ms) 35: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayResizeAndSetValue 35: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayResizeAndSetValue (0 ms) 35: [ RUN ] MultiDimArrayTest.staticMultiDimArrayFromArray 35: [ OK ] MultiDimArrayTest.staticMultiDimArrayFromArray (0 ms) 35: [ RUN ] MultiDimArrayTest.conversionToView 35: [ OK ] MultiDimArrayTest.conversionToView (0 ms) 35: [ RUN ] MultiDimArrayTest.conversionToConstView 35: [ OK ] MultiDimArrayTest.conversionToConstView (0 ms) 35: [ RUN ] MultiDimArrayTest.viewBegin 35: [ OK ] MultiDimArrayTest.viewBegin (0 ms) 35: [ RUN ] MultiDimArrayTest.viewEnd 35: [ OK ] MultiDimArrayTest.viewEnd (0 ms) 35: [ RUN ] MultiDimArrayTest.constViewConstBegin 35: [ OK ] MultiDimArrayTest.constViewConstBegin (0 ms) 35: [ RUN ] MultiDimArrayTest.constViewConstEnd 35: [ OK ] MultiDimArrayTest.constViewConstEnd (0 ms) 35: [----------] 25 tests from MultiDimArrayTest (0 ms total) 35: 35: [----------] 4 tests from MultiDimArrayToMdSpanTest 35: [ RUN ] MultiDimArrayToMdSpanTest.convertsToMdSpan 35: [ OK ] MultiDimArrayToMdSpanTest.convertsToMdSpan (0 ms) 35: [ RUN ] MultiDimArrayToMdSpanTest.constArrayToMdSpan 35: [ OK ] MultiDimArrayToMdSpanTest.constArrayToMdSpan (0 ms) 35: [ RUN ] MultiDimArrayToMdSpanTest.nonConstArrayToConstMdSpan 35: [ OK ] MultiDimArrayToMdSpanTest.nonConstArrayToConstMdSpan (0 ms) 35: [ RUN ] MultiDimArrayToMdSpanTest.implicitConversionToMdSpan 35: [ OK ] MultiDimArrayToMdSpanTest.implicitConversionToMdSpan (0 ms) 35: [----------] 4 tests from MultiDimArrayToMdSpanTest (0 ms total) 35: 35: [----------] 9 tests from NelderMeadSimplexTest 35: [ RUN ] NelderMeadSimplexTest.BestVertex 35: [ OK ] NelderMeadSimplexTest.BestVertex (0 ms) 35: [ RUN ] NelderMeadSimplexTest.WorstVertex 35: [ OK ] NelderMeadSimplexTest.WorstVertex (0 ms) 35: [ RUN ] NelderMeadSimplexTest.SecondWorstValue 35: [ OK ] NelderMeadSimplexTest.SecondWorstValue (0 ms) 35: [ RUN ] NelderMeadSimplexTest.ReflectionPoint 35: [ OK ] NelderMeadSimplexTest.ReflectionPoint (0 ms) 35: [ RUN ] NelderMeadSimplexTest.EvaluateExpansionPoint 35: [ OK ] NelderMeadSimplexTest.EvaluateExpansionPoint (0 ms) 35: [ RUN ] NelderMeadSimplexTest.EvaluateContractionPoint 35: [ OK ] NelderMeadSimplexTest.EvaluateContractionPoint (0 ms) 35: [ RUN ] NelderMeadSimplexTest.SwapOutWorst 35: [ OK ] NelderMeadSimplexTest.SwapOutWorst (0 ms) 35: [ RUN ] NelderMeadSimplexTest.ShrinkSimplexPointsExceptBest 35: [ OK ] NelderMeadSimplexTest.ShrinkSimplexPointsExceptBest (0 ms) 35: [ RUN ] NelderMeadSimplexTest.OrientedLength 35: [ OK ] NelderMeadSimplexTest.OrientedLength (0 ms) 35: [----------] 9 tests from NelderMeadSimplexTest (0 ms total) 35: 35: [----------] 2 tests from NelderMead 35: [ RUN ] NelderMead.Optimizes2DFunctionCorrectly 35: [ OK ] NelderMead.Optimizes2DFunctionCorrectly (0 ms) 35: [ RUN ] NelderMead.Optimizes3DFunctorCorrectly 35: [ OK ] NelderMead.Optimizes3DFunctorCorrectly (0 ms) 35: [----------] 2 tests from NelderMead (0 ms total) 35: 35: [----------] 11 tests from PaddedVectorTest/0, where TypeParam = std::allocator 35: [ RUN ] PaddedVectorTest/0.DefaultConstructorWorks 35: [ OK ] PaddedVectorTest/0.DefaultConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/0.ResizeWorks 35: [ OK ] PaddedVectorTest/0.ResizeWorks (0 ms) 35: [ RUN ] PaddedVectorTest/0.ReserveWorks 35: [ OK ] PaddedVectorTest/0.ReserveWorks (0 ms) 35: [ RUN ] PaddedVectorTest/0.ReserveWorksTheSameAsNoReserve 35: [ OK ] PaddedVectorTest/0.ReserveWorksTheSameAsNoReserve (0 ms) 35: [ RUN ] PaddedVectorTest/0.MoveConstructorWorks 35: [ OK ] PaddedVectorTest/0.MoveConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/0.MoveConstructorWithAllocatorWorks 35: [ OK ] PaddedVectorTest/0.MoveConstructorWithAllocatorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/0.MoveAssignmentWorks 35: [ OK ] PaddedVectorTest/0.MoveAssignmentWorks (0 ms) 35: [ RUN ] PaddedVectorTest/0.ArrayRefConversionsAreIdentical 35: [ OK ] PaddedVectorTest/0.ArrayRefConversionsAreIdentical (0 ms) 35: [ RUN ] PaddedVectorTest/0.CanCopyAssign 35: [ OK ] PaddedVectorTest/0.CanCopyAssign (0 ms) 35: [ RUN ] PaddedVectorTest/0.CanMoveAssign 35: [ OK ] PaddedVectorTest/0.CanMoveAssign (0 ms) 35: [ RUN ] PaddedVectorTest/0.CanSwap 35: [ OK ] PaddedVectorTest/0.CanSwap (0 ms) 35: [----------] 11 tests from PaddedVectorTest/0 (0 ms total) 35: 35: [----------] 11 tests from PaddedVectorTest/1, where TypeParam = std::allocator 35: [ RUN ] PaddedVectorTest/1.DefaultConstructorWorks 35: [ OK ] PaddedVectorTest/1.DefaultConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/1.ResizeWorks 35: [ OK ] PaddedVectorTest/1.ResizeWorks (0 ms) 35: [ RUN ] PaddedVectorTest/1.ReserveWorks 35: [ OK ] PaddedVectorTest/1.ReserveWorks (0 ms) 35: [ RUN ] PaddedVectorTest/1.ReserveWorksTheSameAsNoReserve 35: [ OK ] PaddedVectorTest/1.ReserveWorksTheSameAsNoReserve (0 ms) 35: [ RUN ] PaddedVectorTest/1.MoveConstructorWorks 35: [ OK ] PaddedVectorTest/1.MoveConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/1.MoveConstructorWithAllocatorWorks 35: [ OK ] PaddedVectorTest/1.MoveConstructorWithAllocatorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/1.MoveAssignmentWorks 35: [ OK ] PaddedVectorTest/1.MoveAssignmentWorks (0 ms) 35: [ RUN ] PaddedVectorTest/1.ArrayRefConversionsAreIdentical 35: [ OK ] PaddedVectorTest/1.ArrayRefConversionsAreIdentical (0 ms) 35: [ RUN ] PaddedVectorTest/1.CanCopyAssign 35: [ OK ] PaddedVectorTest/1.CanCopyAssign (0 ms) 35: [ RUN ] PaddedVectorTest/1.CanMoveAssign 35: [ OK ] PaddedVectorTest/1.CanMoveAssign (0 ms) 35: [ RUN ] PaddedVectorTest/1.CanSwap 35: [ OK ] PaddedVectorTest/1.CanSwap (0 ms) 35: [----------] 11 tests from PaddedVectorTest/1 (0 ms total) 35: 35: [----------] 11 tests from PaddedVectorTest/2, where TypeParam = std::allocator 35: [ RUN ] PaddedVectorTest/2.DefaultConstructorWorks 35: [ OK ] PaddedVectorTest/2.DefaultConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/2.ResizeWorks 35: [ OK ] PaddedVectorTest/2.ResizeWorks (0 ms) 35: [ RUN ] PaddedVectorTest/2.ReserveWorks 35: [ OK ] PaddedVectorTest/2.ReserveWorks (0 ms) 35: [ RUN ] PaddedVectorTest/2.ReserveWorksTheSameAsNoReserve 35: [ OK ] PaddedVectorTest/2.ReserveWorksTheSameAsNoReserve (0 ms) 35: [ RUN ] PaddedVectorTest/2.MoveConstructorWorks 35: [ OK ] PaddedVectorTest/2.MoveConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/2.MoveConstructorWithAllocatorWorks 35: [ OK ] PaddedVectorTest/2.MoveConstructorWithAllocatorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/2.MoveAssignmentWorks 35: [ OK ] PaddedVectorTest/2.MoveAssignmentWorks (0 ms) 35: [ RUN ] PaddedVectorTest/2.ArrayRefConversionsAreIdentical 35: [ OK ] PaddedVectorTest/2.ArrayRefConversionsAreIdentical (0 ms) 35: [ RUN ] PaddedVectorTest/2.CanCopyAssign 35: [ OK ] PaddedVectorTest/2.CanCopyAssign (0 ms) 35: [ RUN ] PaddedVectorTest/2.CanMoveAssign 35: [ OK ] PaddedVectorTest/2.CanMoveAssign (0 ms) 35: [ RUN ] PaddedVectorTest/2.CanSwap 35: [ OK ] PaddedVectorTest/2.CanSwap (0 ms) 35: [----------] 11 tests from PaddedVectorTest/2 (0 ms total) 35: 35: [----------] 11 tests from PaddedVectorTest/3, where TypeParam = std::allocator > 35: [ RUN ] PaddedVectorTest/3.DefaultConstructorWorks 35: [ OK ] PaddedVectorTest/3.DefaultConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/3.ResizeWorks 35: [ OK ] PaddedVectorTest/3.ResizeWorks (0 ms) 35: [ RUN ] PaddedVectorTest/3.ReserveWorks 35: [ OK ] PaddedVectorTest/3.ReserveWorks (0 ms) 35: [ RUN ] PaddedVectorTest/3.ReserveWorksTheSameAsNoReserve 35: [ OK ] PaddedVectorTest/3.ReserveWorksTheSameAsNoReserve (0 ms) 35: [ RUN ] PaddedVectorTest/3.MoveConstructorWorks 35: [ OK ] PaddedVectorTest/3.MoveConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/3.MoveConstructorWithAllocatorWorks 35: [ OK ] PaddedVectorTest/3.MoveConstructorWithAllocatorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/3.MoveAssignmentWorks 35: [ OK ] PaddedVectorTest/3.MoveAssignmentWorks (0 ms) 35: [ RUN ] PaddedVectorTest/3.ArrayRefConversionsAreIdentical 35: [ OK ] PaddedVectorTest/3.ArrayRefConversionsAreIdentical (0 ms) 35: [ RUN ] PaddedVectorTest/3.CanCopyAssign 35: [ OK ] PaddedVectorTest/3.CanCopyAssign (0 ms) 35: [ RUN ] PaddedVectorTest/3.CanMoveAssign 35: [ OK ] PaddedVectorTest/3.CanMoveAssign (0 ms) 35: [ RUN ] PaddedVectorTest/3.CanSwap 35: [ OK ] PaddedVectorTest/3.CanSwap (0 ms) 35: [----------] 11 tests from PaddedVectorTest/3 (0 ms total) 35: 35: [----------] 11 tests from PaddedVectorTest/4, where TypeParam = std::allocator > 35: [ RUN ] PaddedVectorTest/4.DefaultConstructorWorks 35: [ OK ] PaddedVectorTest/4.DefaultConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/4.ResizeWorks 35: [ OK ] PaddedVectorTest/4.ResizeWorks (0 ms) 35: [ RUN ] PaddedVectorTest/4.ReserveWorks 35: [ OK ] PaddedVectorTest/4.ReserveWorks (0 ms) 35: [ RUN ] PaddedVectorTest/4.ReserveWorksTheSameAsNoReserve 35: [ OK ] PaddedVectorTest/4.ReserveWorksTheSameAsNoReserve (0 ms) 35: [ RUN ] PaddedVectorTest/4.MoveConstructorWorks 35: [ OK ] PaddedVectorTest/4.MoveConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/4.MoveConstructorWithAllocatorWorks 35: [ OK ] PaddedVectorTest/4.MoveConstructorWithAllocatorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/4.MoveAssignmentWorks 35: [ OK ] PaddedVectorTest/4.MoveAssignmentWorks (0 ms) 35: [ RUN ] PaddedVectorTest/4.ArrayRefConversionsAreIdentical 35: [ OK ] PaddedVectorTest/4.ArrayRefConversionsAreIdentical (0 ms) 35: [ RUN ] PaddedVectorTest/4.CanCopyAssign 35: [ OK ] PaddedVectorTest/4.CanCopyAssign (0 ms) 35: [ RUN ] PaddedVectorTest/4.CanMoveAssign 35: [ OK ] PaddedVectorTest/4.CanMoveAssign (0 ms) 35: [ RUN ] PaddedVectorTest/4.CanSwap 35: [ OK ] PaddedVectorTest/4.CanSwap (0 ms) 35: [----------] 11 tests from PaddedVectorTest/4 (0 ms total) 35: 35: [----------] 11 tests from PaddedVectorTest/5, where TypeParam = gmx::Allocator 35: [ RUN ] PaddedVectorTest/5.DefaultConstructorWorks 35: [ OK ] PaddedVectorTest/5.DefaultConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/5.ResizeWorks 35: [ OK ] PaddedVectorTest/5.ResizeWorks (0 ms) 35: [ RUN ] PaddedVectorTest/5.ReserveWorks 35: [ OK ] PaddedVectorTest/5.ReserveWorks (0 ms) 35: [ RUN ] PaddedVectorTest/5.ReserveWorksTheSameAsNoReserve 35: [ OK ] PaddedVectorTest/5.ReserveWorksTheSameAsNoReserve (0 ms) 35: [ RUN ] PaddedVectorTest/5.MoveConstructorWorks 35: [ OK ] PaddedVectorTest/5.MoveConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/5.MoveConstructorWithAllocatorWorks 35: [ OK ] PaddedVectorTest/5.MoveConstructorWithAllocatorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/5.MoveAssignmentWorks 35: [ OK ] PaddedVectorTest/5.MoveAssignmentWorks (0 ms) 35: [ RUN ] PaddedVectorTest/5.ArrayRefConversionsAreIdentical 35: [ OK ] PaddedVectorTest/5.ArrayRefConversionsAreIdentical (0 ms) 35: [ RUN ] PaddedVectorTest/5.CanCopyAssign 35: [ OK ] PaddedVectorTest/5.CanCopyAssign (0 ms) 35: [ RUN ] PaddedVectorTest/5.CanMoveAssign 35: [ OK ] PaddedVectorTest/5.CanMoveAssign (0 ms) 35: [ RUN ] PaddedVectorTest/5.CanSwap 35: [ OK ] PaddedVectorTest/5.CanSwap (0 ms) 35: [----------] 11 tests from PaddedVectorTest/5 (0 ms total) 35: 35: [----------] 11 tests from PaddedVectorTest/6, where TypeParam = gmx::Allocator 35: [ RUN ] PaddedVectorTest/6.DefaultConstructorWorks 35: [ OK ] PaddedVectorTest/6.DefaultConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/6.ResizeWorks 35: [ OK ] PaddedVectorTest/6.ResizeWorks (0 ms) 35: [ RUN ] PaddedVectorTest/6.ReserveWorks 35: [ OK ] PaddedVectorTest/6.ReserveWorks (0 ms) 35: [ RUN ] PaddedVectorTest/6.ReserveWorksTheSameAsNoReserve 35: [ OK ] PaddedVectorTest/6.ReserveWorksTheSameAsNoReserve (0 ms) 35: [ RUN ] PaddedVectorTest/6.MoveConstructorWorks 35: [ OK ] PaddedVectorTest/6.MoveConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/6.MoveConstructorWithAllocatorWorks 35: [ OK ] PaddedVectorTest/6.MoveConstructorWithAllocatorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/6.MoveAssignmentWorks 35: [ OK ] PaddedVectorTest/6.MoveAssignmentWorks (0 ms) 35: [ RUN ] PaddedVectorTest/6.ArrayRefConversionsAreIdentical 35: [ OK ] PaddedVectorTest/6.ArrayRefConversionsAreIdentical (0 ms) 35: [ RUN ] PaddedVectorTest/6.CanCopyAssign 35: [ OK ] PaddedVectorTest/6.CanCopyAssign (0 ms) 35: [ RUN ] PaddedVectorTest/6.CanMoveAssign 35: [ OK ] PaddedVectorTest/6.CanMoveAssign (0 ms) 35: [ RUN ] PaddedVectorTest/6.CanSwap 35: [ OK ] PaddedVectorTest/6.CanSwap (0 ms) 35: [----------] 11 tests from PaddedVectorTest/6 (0 ms total) 35: 35: [----------] 11 tests from PaddedVectorTest/7, where TypeParam = gmx::Allocator 35: [ RUN ] PaddedVectorTest/7.DefaultConstructorWorks 35: [ OK ] PaddedVectorTest/7.DefaultConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/7.ResizeWorks 35: [ OK ] PaddedVectorTest/7.ResizeWorks (0 ms) 35: [ RUN ] PaddedVectorTest/7.ReserveWorks 35: [ OK ] PaddedVectorTest/7.ReserveWorks (0 ms) 35: [ RUN ] PaddedVectorTest/7.ReserveWorksTheSameAsNoReserve 35: [ OK ] PaddedVectorTest/7.ReserveWorksTheSameAsNoReserve (0 ms) 35: [ RUN ] PaddedVectorTest/7.MoveConstructorWorks 35: [ OK ] PaddedVectorTest/7.MoveConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/7.MoveConstructorWithAllocatorWorks 35: [ OK ] PaddedVectorTest/7.MoveConstructorWithAllocatorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/7.MoveAssignmentWorks 35: [ OK ] PaddedVectorTest/7.MoveAssignmentWorks (0 ms) 35: [ RUN ] PaddedVectorTest/7.ArrayRefConversionsAreIdentical 35: [ OK ] PaddedVectorTest/7.ArrayRefConversionsAreIdentical (0 ms) 35: [ RUN ] PaddedVectorTest/7.CanCopyAssign 35: [ OK ] PaddedVectorTest/7.CanCopyAssign (0 ms) 35: [ RUN ] PaddedVectorTest/7.CanMoveAssign 35: [ OK ] PaddedVectorTest/7.CanMoveAssign (0 ms) 35: [ RUN ] PaddedVectorTest/7.CanSwap 35: [ OK ] PaddedVectorTest/7.CanSwap (0 ms) 35: [----------] 11 tests from PaddedVectorTest/7 (0 ms total) 35: 35: [----------] 11 tests from PaddedVectorTest/8, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 35: [ RUN ] PaddedVectorTest/8.DefaultConstructorWorks 35: [ OK ] PaddedVectorTest/8.DefaultConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/8.ResizeWorks 35: [ OK ] PaddedVectorTest/8.ResizeWorks (0 ms) 35: [ RUN ] PaddedVectorTest/8.ReserveWorks 35: [ OK ] PaddedVectorTest/8.ReserveWorks (0 ms) 35: [ RUN ] PaddedVectorTest/8.ReserveWorksTheSameAsNoReserve 35: [ OK ] PaddedVectorTest/8.ReserveWorksTheSameAsNoReserve (0 ms) 35: [ RUN ] PaddedVectorTest/8.MoveConstructorWorks 35: [ OK ] PaddedVectorTest/8.MoveConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/8.MoveConstructorWithAllocatorWorks 35: [ OK ] PaddedVectorTest/8.MoveConstructorWithAllocatorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/8.MoveAssignmentWorks 35: [ OK ] PaddedVectorTest/8.MoveAssignmentWorks (0 ms) 35: [ RUN ] PaddedVectorTest/8.ArrayRefConversionsAreIdentical 35: [ OK ] PaddedVectorTest/8.ArrayRefConversionsAreIdentical (0 ms) 35: [ RUN ] PaddedVectorTest/8.CanCopyAssign 35: [ OK ] PaddedVectorTest/8.CanCopyAssign (0 ms) 35: [ RUN ] PaddedVectorTest/8.CanMoveAssign 35: [ OK ] PaddedVectorTest/8.CanMoveAssign (0 ms) 35: [ RUN ] PaddedVectorTest/8.CanSwap 35: [ OK ] PaddedVectorTest/8.CanSwap (0 ms) 35: [----------] 11 tests from PaddedVectorTest/8 (0 ms total) 35: 35: [----------] 11 tests from PaddedVectorTest/9, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 35: [ RUN ] PaddedVectorTest/9.DefaultConstructorWorks 35: [ OK ] PaddedVectorTest/9.DefaultConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/9.ResizeWorks 35: [ OK ] PaddedVectorTest/9.ResizeWorks (0 ms) 35: [ RUN ] PaddedVectorTest/9.ReserveWorks 35: [ OK ] PaddedVectorTest/9.ReserveWorks (0 ms) 35: [ RUN ] PaddedVectorTest/9.ReserveWorksTheSameAsNoReserve 35: [ OK ] PaddedVectorTest/9.ReserveWorksTheSameAsNoReserve (0 ms) 35: [ RUN ] PaddedVectorTest/9.MoveConstructorWorks 35: [ OK ] PaddedVectorTest/9.MoveConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/9.MoveConstructorWithAllocatorWorks 35: [ OK ] PaddedVectorTest/9.MoveConstructorWithAllocatorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/9.MoveAssignmentWorks 35: [ OK ] PaddedVectorTest/9.MoveAssignmentWorks (0 ms) 35: [ RUN ] PaddedVectorTest/9.ArrayRefConversionsAreIdentical 35: [ OK ] PaddedVectorTest/9.ArrayRefConversionsAreIdentical (0 ms) 35: [ RUN ] PaddedVectorTest/9.CanCopyAssign 35: [ OK ] PaddedVectorTest/9.CanCopyAssign (0 ms) 35: [ RUN ] PaddedVectorTest/9.CanMoveAssign 35: [ OK ] PaddedVectorTest/9.CanMoveAssign (0 ms) 35: [ RUN ] PaddedVectorTest/9.CanSwap 35: [ OK ] PaddedVectorTest/9.CanSwap (0 ms) 35: [----------] 11 tests from PaddedVectorTest/9 (0 ms total) 35: 35: [----------] 41 tests from RVecTest 35: [ RUN ] RVecTest.CanBeStoredInVector 35: [ OK ] RVecTest.CanBeStoredInVector (0 ms) 35: [ RUN ] RVecTest.ConvertsImplicitlyFrom_rvec 35: [ OK ] RVecTest.ConvertsImplicitlyFrom_rvec (0 ms) 35: [ RUN ] RVecTest.ConvertsImplicitlyTo_rvec 35: [ OK ] RVecTest.ConvertsImplicitlyTo_rvec (0 ms) 35: [ RUN ] RVecTest.WorksAsMutable_rvec 35: [ OK ] RVecTest.WorksAsMutable_rvec (0 ms) 35: [ RUN ] RVecTest.WorksAs_rvec_Array 35: [ OK ] RVecTest.WorksAs_rvec_Array (0 ms) 35: [ RUN ] RVecTest.ComparesEqual 35: [ OK ] RVecTest.ComparesEqual (0 ms) 35: [ RUN ] RVecTest.ComparesUnequal 35: [ OK ] RVecTest.ComparesUnequal (0 ms) 35: [ RUN ] RVecTest.CanAddRVecToRvec 35: [ OK ] RVecTest.CanAddRVecToRvec (0 ms) 35: [ RUN ] RVecTest.CanAddAssignRVecToRvec 35: [ OK ] RVecTest.CanAddAssignRVecToRvec (0 ms) 35: [ RUN ] RVecTest.CanSubtractRVecFromRvec 35: [ OK ] RVecTest.CanSubtractRVecFromRvec (0 ms) 35: [ RUN ] RVecTest.CanSubtractAssignRVecFromRvec 35: [ OK ] RVecTest.CanSubtractAssignRVecFromRvec (0 ms) 35: [ RUN ] RVecTest.CanDotProductRVecByRvec 35: [ OK ] RVecTest.CanDotProductRVecByRvec (0 ms) 35: [ RUN ] RVecTest.CanCrossProductRVecByRvec 35: [ OK ] RVecTest.CanCrossProductRVecByRvec (0 ms) 35: [ RUN ] RVecTest.CanDivideRVecInplace 35: [ OK ] RVecTest.CanDivideRVecInplace (0 ms) 35: [ RUN ] RVecTest.CanScaleRVec 35: [ OK ] RVecTest.CanScaleRVec (0 ms) 35: [ RUN ] RVecTest.CanDivideRVec 35: [ OK ] RVecTest.CanDivideRVec (0 ms) 35: [ RUN ] RVecTest.CanDoUnitvFromRVec 35: [ OK ] RVecTest.CanDoUnitvFromRVec (0 ms) 35: [ RUN ] RVecTest.CanSqLengthOfRVec 35: [ OK ] RVecTest.CanSqLengthOfRVec (0 ms) 35: [ RUN ] RVecTest.CanLengthOfRVec 35: [ OK ] RVecTest.CanLengthOfRVec (0 ms) 35: [ RUN ] RVecTest.CanCastToRVec 35: [ OK ] RVecTest.CanCastToRVec (0 ms) 35: [ RUN ] RVecTest.CanCastToDVec 35: [ OK ] RVecTest.CanCastToDVec (0 ms) 35: [ RUN ] RVecTest.CanLeftScalarMultiply 35: [ OK ] RVecTest.CanLeftScalarMultiply (0 ms) 35: [ RUN ] RVecTest.CanRightScalarMultiply 35: [ OK ] RVecTest.CanRightScalarMultiply (0 ms) 35: [ RUN ] RVecTest.CanGetUnitvFromRVec 35: [ OK ] RVecTest.CanGetUnitvFromRVec (0 ms) 35: [ RUN ] RVecTest.CanGetSqLengthOfRVec 35: [ OK ] RVecTest.CanGetSqLengthOfRVec (0 ms) 35: [ RUN ] RVecTest.CanGetLengthOfRVec 35: [ OK ] RVecTest.CanGetLengthOfRVec (0 ms) 35: [ RUN ] RVecTest.CanDoCrossProductOfRVec 35: [ OK ] RVecTest.CanDoCrossProductOfRVec (0 ms) 35: [ RUN ] RVecTest.CanDoDotProductOfRVec 35: [ OK ] RVecTest.CanDoDotProductOfRVec (0 ms) 35: [ RUN ] RVecTest.CanScaleByVector 35: [ OK ] RVecTest.CanScaleByVector (0 ms) 35: [ RUN ] RVecTest.CanNegate 35: [ OK ] RVecTest.CanNegate (0 ms) 35: [ RUN ] RVecTest.asIVec 35: [ OK ] RVecTest.asIVec (0 ms) 35: [ RUN ] RVecTest.elementWiseMin 35: [ OK ] RVecTest.elementWiseMin (0 ms) 35: [ RUN ] RVecTest.elementWiseMax 35: [ OK ] RVecTest.elementWiseMax (0 ms) 35: [ RUN ] RVecTest.WorksAs_dvec_Reference 35: [ OK ] RVecTest.WorksAs_dvec_Reference (0 ms) 35: [ RUN ] RVecTest.WorksAs_ivec_Reference 35: [ OK ] RVecTest.WorksAs_ivec_Reference (0 ms) 35: [ RUN ] RVecTest.WorksAs_rvec_Reference 35: [ OK ] RVecTest.WorksAs_rvec_Reference (0 ms) 35: [ RUN ] RVecTest.CopyConstructorWorks 35: [ OK ] RVecTest.CopyConstructorWorks (0 ms) 35: [ RUN ] RVecTest.CopyAssignmentWorks 35: [ OK ] RVecTest.CopyAssignmentWorks (0 ms) 35: [ RUN ] RVecTest.MoveConstructorWorks 35: [ OK ] RVecTest.MoveConstructorWorks (0 ms) 35: [ RUN ] RVecTest.MoveAssignmentWorks 35: [ OK ] RVecTest.MoveAssignmentWorks (0 ms) 35: [ RUN ] RVecTest.UsableInConstexpr 35: [ OK ] RVecTest.UsableInConstexpr (0 ms) 35: [----------] 41 tests from RVecTest (0 ms total) 35: 35: [----------] Global test environment tear-down 35: [==========] 328 tests from 41 test suites ran. (44 ms total) 35: [ PASSED ] 328 tests. 35/92 Test #35: MathUnitTests ............................. Passed 0.06 sec test 36 Start 36: MdrunUtilityUnitTests 36: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrunutility-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunUtilityUnitTests.xml" 36: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests 36: Test timeout computed to be: 30 36: [==========] Running 21 tests from 2 test suites. 36: [----------] Global test environment set-up. 36: [----------] 4 tests from MDModulesNotifierTest 36: [ RUN ] MDModulesNotifierTest.AddConsumer 36: [ OK ] MDModulesNotifierTest.AddConsumer (0 ms) 36: [ RUN ] MDModulesNotifierTest.AddConsumerWithPointerParameter 36: [ OK ] MDModulesNotifierTest.AddConsumerWithPointerParameter (0 ms) 36: [ RUN ] MDModulesNotifierTest.AddTwoDifferentConsumers 36: [ OK ] MDModulesNotifierTest.AddTwoDifferentConsumers (0 ms) 36: [ RUN ] MDModulesNotifierTest.AddConsumerOfTwoResources 36: [ OK ] MDModulesNotifierTest.AddConsumerOfTwoResources (0 ms) 36: [----------] 4 tests from MDModulesNotifierTest (0 ms total) 36: 36: [----------] 17 tests from ThreadAffinityTest 36: [ RUN ] ThreadAffinityTest.DoesNothingWhenDisabled 36: [ OK ] ThreadAffinityTest.DoesNothingWhenDisabled (0 ms) 36: [ RUN ] ThreadAffinityTest.DoesNothingWhenNotSupported 36: [ OK ] ThreadAffinityTest.DoesNothingWhenNotSupported (0 ms) 36: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads 36: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads (0 ms) 36: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyUserSetThreads 36: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyUserSetThreads (0 ms) 36: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyAutoSetThreads 36: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyAutoSetThreads (0 ms) 36: [ RUN ] ThreadAffinityTest.DoesNothingWithUnknownHardware 36: [ OK ] ThreadAffinityTest.DoesNothingWithUnknownHardware (0 ms) 36: [ RUN ] ThreadAffinityTest.DoesNothingWithTooManyThreads 36: [ OK ] ThreadAffinityTest.DoesNothingWithTooManyThreads (0 ms) 36: [ RUN ] ThreadAffinityTest.DoesNothingWithTooLargeOffset 36: [ OK ] ThreadAffinityTest.DoesNothingWithTooLargeOffset (0 ms) 36: [ RUN ] ThreadAffinityTest.DoesNothingWithTooLargeStride 36: [ OK ] ThreadAffinityTest.DoesNothingWithTooLargeStride (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsSingleThreadWithAuto 36: [ OK ] ThreadAffinityTest.PinsSingleThreadWithAuto (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsSingleThreadWhenForced 36: [ OK ] ThreadAffinityTest.PinsSingleThreadWhenForced (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced 36: [ OK ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced (0 ms) 36: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread 36: NOTE: Affinity setting failed. 36: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto 36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced 36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads 36: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) 36: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 36: NOTE: Affinity setting for 1/2 threads failed. 36: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) 36: [----------] 17 tests from ThreadAffinityTest (3 ms total) 36: 36: [----------] Global test environment tear-down 36: [==========] 21 tests from 2 test suites ran. (3 ms total) 36: [ PASSED ] 21 tests. 36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.01 sec test 37 Start 37: MdrunUtilityMpiUnitTests 37: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrunutility-mpi-test "-ntmpi" "4" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunUtilityMpiUnitTests.xml" 37: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests 37: Test timeout computed to be: 30 37: [==========] Running 13 tests from 2 test suites. 37: [----------] Global test environment set-up. 37: [----------] 6 tests from ThreadAffinityMultiRankTest 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode 37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (1 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride 37: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (1 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes 37: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (0 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled 37: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto 37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce 37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) 37: [----------] 6 tests from ThreadAffinityMultiRankTest (5 ms total) 37: 37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) 37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (5 ms total) 37: 37: [----------] Global test environment tear-down 37: [==========] 13 tests from 2 test suites ran. (11 ms total) 37: [ PASSED ] 13 tests. 37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.02 sec test 38 Start 38: MDSpanTests 38: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdspan-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MDSpanTests.xml" 38: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdspan/tests 38: Test timeout computed to be: 30 38: [==========] Running 32 tests from 7 test suites. 38: [----------] Global test environment set-up. 38: [----------] 4 tests from BasicAccessorPolicy 38: [ RUN ] BasicAccessorPolicy.Decay 38: [ OK ] BasicAccessorPolicy.Decay (0 ms) 38: [ RUN ] BasicAccessorPolicy.Access 38: [ OK ] BasicAccessorPolicy.Access (0 ms) 38: [ RUN ] BasicAccessorPolicy.Offset 38: [ OK ] BasicAccessorPolicy.Offset (0 ms) 38: [ RUN ] BasicAccessorPolicy.CopyAccessor 38: [ OK ] BasicAccessorPolicy.CopyAccessor (0 ms) 38: [----------] 4 tests from BasicAccessorPolicy (0 ms total) 38: 38: [----------] 4 tests from ExtentsTest 38: [ RUN ] ExtentsTest.Construction 38: [ OK ] ExtentsTest.Construction (0 ms) 38: [ RUN ] ExtentsTest.PurelyStatic 38: [ OK ] ExtentsTest.PurelyStatic (0 ms) 38: [ RUN ] ExtentsTest.RankNought 38: [ OK ] ExtentsTest.RankNought (0 ms) 38: [ RUN ] ExtentsTest.Assignment 38: [ OK ] ExtentsTest.Assignment (0 ms) 38: [----------] 4 tests from ExtentsTest (0 ms total) 38: 38: [----------] 8 tests from MdSpanExtension 38: [ RUN ] MdSpanExtension.SlicingAllStatic 38: [ OK ] MdSpanExtension.SlicingAllStatic (0 ms) 38: [ RUN ] MdSpanExtension.SlicingDynamic 38: [ OK ] MdSpanExtension.SlicingDynamic (0 ms) 38: [ RUN ] MdSpanExtension.SlicingAllStatic3D 38: [ OK ] MdSpanExtension.SlicingAllStatic3D (0 ms) 38: [ RUN ] MdSpanExtension.SlicingEqualsView3D 38: [ OK ] MdSpanExtension.SlicingEqualsView3D (0 ms) 38: [ RUN ] MdSpanExtension.additionWorks 38: [ OK ] MdSpanExtension.additionWorks (0 ms) 38: [ RUN ] MdSpanExtension.subtractionWorks 38: [ OK ] MdSpanExtension.subtractionWorks (0 ms) 38: [ RUN ] MdSpanExtension.multiplicationWorks 38: [ OK ] MdSpanExtension.multiplicationWorks (0 ms) 38: [ RUN ] MdSpanExtension.divisionWorks 38: [ OK ] MdSpanExtension.divisionWorks (0 ms) 38: [----------] 8 tests from MdSpanExtension (0 ms total) 38: 38: [----------] 3 tests from LayoutTests 38: [ RUN ] LayoutTests.LayoutRightConstruction 38: [ OK ] LayoutTests.LayoutRightConstruction (0 ms) 38: [ RUN ] LayoutTests.LayoutRightProperties 38: [ OK ] LayoutTests.LayoutRightProperties (0 ms) 38: [ RUN ] LayoutTests.LayoutRightOperator 38: [ OK ] LayoutTests.LayoutRightOperator (0 ms) 38: [----------] 3 tests from LayoutTests (0 ms total) 38: 38: [----------] 1 test from MdSpanTest 38: [ RUN ] MdSpanTest.MdSpanWrapsBasicMdSpanCorrectly 38: [ OK ] MdSpanTest.MdSpanWrapsBasicMdSpanCorrectly (0 ms) 38: [----------] 1 test from MdSpanTest (0 ms total) 38: 38: [----------] 6 tests from MdSpanTest/0, where TypeParam = gmx::basic_mdspan, gmx::layout_right, gmx::accessor_basic > 38: [ RUN ] MdSpanTest/0.Rank 38: [ OK ] MdSpanTest/0.Rank (0 ms) 38: [ RUN ] MdSpanTest/0.DynamicRank 38: [ OK ] MdSpanTest/0.DynamicRank (0 ms) 38: [ RUN ] MdSpanTest/0.Extents 38: [ OK ] MdSpanTest/0.Extents (0 ms) 38: [ RUN ] MdSpanTest/0.Strides 38: [ OK ] MdSpanTest/0.Strides (0 ms) 38: [ RUN ] MdSpanTest/0.Properties 38: [ OK ] MdSpanTest/0.Properties (0 ms) 38: [ RUN ] MdSpanTest/0.Operator 38: [ OK ] MdSpanTest/0.Operator (0 ms) 38: [----------] 6 tests from MdSpanTest/0 (0 ms total) 38: 38: [----------] 6 tests from MdSpanTest/1, where TypeParam = gmx::basic_mdspan, gmx::layout_right, gmx::accessor_basic > 38: [ RUN ] MdSpanTest/1.Rank 38: [ OK ] MdSpanTest/1.Rank (0 ms) 38: [ RUN ] MdSpanTest/1.DynamicRank 38: [ OK ] MdSpanTest/1.DynamicRank (0 ms) 38: [ RUN ] MdSpanTest/1.Extents 38: [ OK ] MdSpanTest/1.Extents (0 ms) 38: [ RUN ] MdSpanTest/1.Strides 38: [ OK ] MdSpanTest/1.Strides (0 ms) 38: [ RUN ] MdSpanTest/1.Properties 38: [ OK ] MdSpanTest/1.Properties (0 ms) 38: [ RUN ] MdSpanTest/1.Operator 38: [ OK ] MdSpanTest/1.Operator (0 ms) 38: [----------] 6 tests from MdSpanTest/1 (0 ms total) 38: 38: [----------] Global test environment tear-down 38: [==========] 32 tests from 7 test suites ran. (0 ms total) 38: [ PASSED ] 32 tests. 38/92 Test #38: MDSpanTests ............................... Passed 0.01 sec test 39 Start 39: MdtypesUnitTest 39: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdtypes-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdtypesUnitTest.xml" 39: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests 39: Test timeout computed to be: 30 39: [==========] Running 97 tests from 7 test suites. 39: [----------] Global test environment set-up. 39: [----------] 4 tests from ForeingLambdaTermsDhdl 39: [ RUN ] ForeingLambdaTermsDhdl.RateCheckWorks 39: [ OK ] ForeingLambdaTermsDhdl.RateCheckWorks (0 ms) 39: [ RUN ] ForeingLambdaTermsDhdl.AllLinear 39: [ OK ] ForeingLambdaTermsDhdl.AllLinear (0 ms) 39: [ RUN ] ForeingLambdaTermsDhdl.AllLinearNegative 39: [ OK ] ForeingLambdaTermsDhdl.AllLinearNegative (0 ms) 39: [ RUN ] ForeingLambdaTermsDhdl.SeparateVdwCoul 39: [ OK ] ForeingLambdaTermsDhdl.SeparateVdwCoul (0 ms) 39: [----------] 4 tests from ForeingLambdaTermsDhdl (0 ms total) 39: 39: [----------] 4 tests from ObservablesReducerTest 39: [ RUN ] ObservablesReducerTest.CanMoveAssign 39: [ OK ] ObservablesReducerTest.CanMoveAssign (0 ms) 39: [ RUN ] ObservablesReducerTest.CanMoveConstruct 39: [ OK ] ObservablesReducerTest.CanMoveConstruct (0 ms) 39: [ RUN ] ObservablesReducerTest.CanBuildAndUseWithNoSubscribers 39: [ OK ] ObservablesReducerTest.CanBuildAndUseWithNoSubscribers (0 ms) 39: [ RUN ] ObservablesReducerTest.CanBuildAndUseWithOneSubscriber 39: [ OK ] ObservablesReducerTest.CanBuildAndUseWithOneSubscriber (0 ms) 39: [----------] 4 tests from ObservablesReducerTest (0 ms total) 39: 39: [----------] 2 tests from CheckpointDataTest 39: [ RUN ] CheckpointDataTest.SingleDataTest 39: [ OK ] CheckpointDataTest.SingleDataTest (573 ms) 39: [ RUN ] CheckpointDataTest.MultiDataTest 39: [ OK ] CheckpointDataTest.MultiDataTest (41 ms) 39: [----------] 2 tests from CheckpointDataTest (614 ms total) 39: 39: [----------] 7 tests from ForceBuffers 39: [ RUN ] ForceBuffers.ConstructsUnpinned 39: [ OK ] ForceBuffers.ConstructsUnpinned (0 ms) 39: [ RUN ] ForceBuffers.ConstructsPinned 39: [ OK ] ForceBuffers.ConstructsPinned (0 ms) 39: [ RUN ] ForceBuffers.ConstructsEmpty 39: [ OK ] ForceBuffers.ConstructsEmpty (0 ms) 39: [ RUN ] ForceBuffers.ResizeWorks 39: [ OK ] ForceBuffers.ResizeWorks (0 ms) 39: [ RUN ] ForceBuffers.PaddingWorks 39: [ OK ] ForceBuffers.PaddingWorks (0 ms) 39: [ RUN ] ForceBuffers.CopyWorks 39: [ OK ] ForceBuffers.CopyWorks (0 ms) 39: [ RUN ] ForceBuffers.CopyDoesNotPin 39: [ OK ] ForceBuffers.CopyDoesNotPin (0 ms) 39: [----------] 7 tests from ForceBuffers (0 ms total) 39: 39: [----------] 5 tests from MultipleTimeStepping 39: [ RUN ] MultipleTimeStepping.ChecksNumLevels 39: [ OK ] MultipleTimeStepping.ChecksNumLevels (0 ms) 39: [ RUN ] MultipleTimeStepping.SelectsForceGroups 39: [ OK ] MultipleTimeStepping.SelectsForceGroups (0 ms) 39: [ RUN ] MultipleTimeStepping.ChecksStepFactor 39: [ OK ] MultipleTimeStepping.ChecksStepFactor (0 ms) 39: [ RUN ] MultipleTimeStepping.ChecksPmeIsAtLastLevel 39: [ OK ] MultipleTimeStepping.ChecksPmeIsAtLastLevel (0 ms) 39: [ RUN ] MultipleTimeStepping.ChecksIntegrator 39: [ OK ] MultipleTimeStepping.ChecksIntegrator (0 ms) 39: [----------] 5 tests from MultipleTimeStepping (0 ms total) 39: 39: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers1numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers1numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers1numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers1numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers1numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers1numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers2numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers2numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers2numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers2numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers2numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers2numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers3numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers3numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers3numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers3numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers3numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers3numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers0numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers0numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers0numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers0numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers0numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers0numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers1numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers1numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers1numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers1numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers1numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers1numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers2numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers2numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers2numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers2numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers2numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers2numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers3numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers3numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers3numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers3numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers3numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers3numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers0numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers0numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers0numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers0numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers0numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers0numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers1numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers1numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers1numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers1numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers1numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers1numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers2numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers2numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers2numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers2numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers2numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers2numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers0numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers0numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers0numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers0numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers0numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers0numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers1numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers1numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers1numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers1numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers1numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers1numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers3numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers3numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers3numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers3numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers3numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers3numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers0numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers0numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers0numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers0numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers0numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers0numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers1numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers1numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers1numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers1numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers1numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers1numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers2numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers2numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers2numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers2numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers2numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers2numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) 39: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (1 ms total) 39: 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/0 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/1 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/1 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/2 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/2 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/3 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/3 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/4 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/4 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/5 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/5 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/6 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/6 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/7 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/7 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/8 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/8 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/9 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/9 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/10 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/10 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/11 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/11 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/12 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/12 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/13 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/13 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/14 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/14 (0 ms) 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 39: 39: [----------] Global test environment tear-down 39: [==========] 97 tests from 7 test suites ran. (616 ms total) 39: [ PASSED ] 97 tests. 39/92 Test #39: MdtypesUnitTest ........................... Passed 0.63 sec test 40 Start 40: OnlineHelpUnitTests 40: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/onlinehelp-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/OnlineHelpUnitTests.xml" 40: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests 40: Test timeout computed to be: 30 40: [==========] Running 22 tests from 4 test suites. 40: [----------] Global test environment set-up. 40: [----------] 6 tests from TextTableFormatterTest 40: [ RUN ] TextTableFormatterTest.HandlesBasicCase 40: [ OK ] TextTableFormatterTest.HandlesBasicCase (0 ms) 40: [ RUN ] TextTableFormatterTest.HandlesEmptyColumnTitles 40: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (0 ms) 40: [ RUN ] TextTableFormatterTest.HandlesIndentation 40: [ OK ] TextTableFormatterTest.HandlesIndentation (0 ms) 40: [ RUN ] TextTableFormatterTest.HandlesOverflowingLines 40: [ OK ] TextTableFormatterTest.HandlesOverflowingLines (0 ms) 40: [ RUN ] TextTableFormatterTest.HandlesLastColumnFolding 40: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 40: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns 40: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) 40: [----------] 6 tests from TextTableFormatterTest (0 ms total) 40: 40: [----------] 3 tests from HelpManagerTest 40: [ RUN ] HelpManagerTest.HandlesRootTopic 40: [ OK ] HelpManagerTest.HandlesRootTopic (0 ms) 40: [ RUN ] HelpManagerTest.HandlesSubTopics 40: [ OK ] HelpManagerTest.HandlesSubTopics (0 ms) 40: [ RUN ] HelpManagerTest.HandlesInvalidTopics 40: [ OK ] HelpManagerTest.HandlesInvalidTopics (0 ms) 40: [----------] 3 tests from HelpManagerTest (0 ms total) 40: 40: [----------] 2 tests from HelpTopicFormattingTest 40: [ RUN ] HelpTopicFormattingTest.FormatsSimpleTopic 40: [ OK ] HelpTopicFormattingTest.FormatsSimpleTopic (0 ms) 40: [ RUN ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics 40: [ OK ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics (0 ms) 40: [----------] 2 tests from HelpTopicFormattingTest (0 ms total) 40: 40: [----------] 11 tests from HelpWriterContextTest 40: [ RUN ] HelpWriterContextTest.FormatsParagraphs 40: [ OK ] HelpWriterContextTest.FormatsParagraphs (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsRstStyleParagraphs 40: [ OK ] HelpWriterContextTest.FormatsRstStyleParagraphs (0 ms) 40: [ RUN ] HelpWriterContextTest.CleansUpExtraWhitespace 40: [ OK ] HelpWriterContextTest.CleansUpExtraWhitespace (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsLiteralText 40: [ OK ] HelpWriterContextTest.FormatsLiteralText (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsLiteralTextAtBeginning 40: [ OK ] HelpWriterContextTest.FormatsLiteralTextAtBeginning (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsLiteralTextWithIndentation 40: [ OK ] HelpWriterContextTest.FormatsLiteralTextWithIndentation (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsBulletList 40: [ OK ] HelpWriterContextTest.FormatsBulletList (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsEnumeratedList 40: [ OK ] HelpWriterContextTest.FormatsEnumeratedList (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsSimpleTable 40: [ OK ] HelpWriterContextTest.FormatsSimpleTable (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsGridTable 40: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsTitles 40: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) 40: [----------] 11 tests from HelpWriterContextTest (1 ms total) 40: 40: [----------] Global test environment tear-down 40: [==========] 22 tests from 4 test suites ran. (2 ms total) 40: [ PASSED ] 22 tests. 40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.01 sec test 41 Start 41: OptionsUnitTests 41: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/options-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/OptionsUnitTests.xml" 41: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests 41: Test timeout computed to be: 30 41: [==========] Running 112 tests from 18 test suites. 41: [----------] Global test environment set-up. 41: [----------] 5 tests from AbstractOptionStorageTest 41: [ RUN ] AbstractOptionStorageTest.HandlesSetInFinish 41: [ OK ] AbstractOptionStorageTest.HandlesSetInFinish (0 ms) 41: [ RUN ] AbstractOptionStorageTest.HandlesValueRemoval 41: [ OK ] AbstractOptionStorageTest.HandlesValueRemoval (0 ms) 41: [ RUN ] AbstractOptionStorageTest.HandlesValueAddition 41: [ OK ] AbstractOptionStorageTest.HandlesValueAddition (0 ms) 41: [ RUN ] AbstractOptionStorageTest.HandlesTooManyValueAddition 41: [ OK ] AbstractOptionStorageTest.HandlesTooManyValueAddition (0 ms) 41: [ RUN ] AbstractOptionStorageTest.AllowsEmptyValues 41: [ OK ] AbstractOptionStorageTest.AllowsEmptyValues (0 ms) 41: [----------] 5 tests from AbstractOptionStorageTest (0 ms total) 41: 41: [----------] 10 tests from FileNameOptionTest 41: [ RUN ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension 41: [ OK ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension (0 ms) 41: [ RUN ] FileNameOptionTest.HandlesRequiredOptionWithoutValue 41: [ OK ] FileNameOptionTest.HandlesRequiredOptionWithoutValue (0 ms) 41: [ RUN ] FileNameOptionTest.HandlesOptionalUnsetOption 41: [ OK ] FileNameOptionTest.HandlesOptionalUnsetOption (0 ms) 41: [ RUN ] FileNameOptionTest.HandlesOptionalDefaultValueWithoutExtension 41: [ OK ] FileNameOptionTest.HandlesOptionalDefaultValueWithoutExtension (0 ms) 41: [ RUN ] FileNameOptionTest.HandlesRequiredCustomDefaultExtension 41: [ OK ] FileNameOptionTest.HandlesRequiredCustomDefaultExtension (0 ms) 41: [ RUN ] FileNameOptionTest.HandlesOptionalCustomDefaultExtension 41: [ OK ] FileNameOptionTest.HandlesOptionalCustomDefaultExtension (0 ms) 41: [ RUN ] FileNameOptionTest.GivesErrorOnUnknownFileSuffix 41: [ OK ] FileNameOptionTest.GivesErrorOnUnknownFileSuffix (0 ms) 41: [ RUN ] FileNameOptionTest.GivesErrorOnInvalidFileSuffix 41: [ OK ] FileNameOptionTest.GivesErrorOnInvalidFileSuffix (0 ms) 41: [ RUN ] FileNameOptionTest.HandlesRequiredCsvValueWithoutExtension 41: [ OK ] FileNameOptionTest.HandlesRequiredCsvValueWithoutExtension (0 ms) 41: [ RUN ] FileNameOptionTest.HandlesRequiredCsvOptionWithoutValue 41: [ OK ] FileNameOptionTest.HandlesRequiredCsvOptionWithoutValue (0 ms) 41: [----------] 10 tests from FileNameOptionTest (0 ms total) 41: 41: [----------] 16 tests from FileNameOptionManagerTest 41: [ RUN ] FileNameOptionManagerTest.AddsMissingExtension 41: [ OK ] FileNameOptionManagerTest.AddsMissingExtension (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AddsMissingCustomDefaultExtension 41: [ OK ] FileNameOptionManagerTest.AddsMissingCustomDefaultExtension (0 ms) 41: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingInputFile 41: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingInputFile (0 ms) 41: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingGenericInputFile 41: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingGenericInputFile (0 ms) 41: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingDefaultInputFile 41: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingDefaultInputFile (0 ms) 41: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingRequiredInputFile 41: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingRequiredInputFile (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AcceptsMissingInputFileIfSpecified 41: [ OK ] FileNameOptionManagerTest.AcceptsMissingInputFileIfSpecified (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AcceptsMissingDefaultInputFileIfSpecified 41: [ OK ] FileNameOptionManagerTest.AcceptsMissingDefaultInputFileIfSpecified (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AcceptsMissingRequiredInputFileIfSpecified 41: [ OK ] FileNameOptionManagerTest.AcceptsMissingRequiredInputFileIfSpecified (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionBasedOnExistingFile 41: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionBasedOnExistingFile (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredDefaultNameBasedOnExistingFile 41: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredDefaultNameBasedOnExistingFile (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalDefaultNameBasedOnExistingFile 41: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalDefaultNameBasedOnExistingFile (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredFromDefaultNameOptionBasedOnExistingFile 41: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredFromDefaultNameOptionBasedOnExistingFile (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalFromDefaultNameOptionBasedOnExistingFile 41: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalFromDefaultNameOptionBasedOnExistingFile (0 ms) 41: [ RUN ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking 41: [ OK ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AcceptsCompressedInputFile 41: [ OK ] FileNameOptionManagerTest.AcceptsCompressedInputFile (0 ms) 41: [----------] 16 tests from FileNameOptionManagerTest (0 ms total) 41: 41: [----------] 1 test from OptionsTest 41: [ RUN ] OptionsTest.FailsOnNonsafeStorage 41: [ OK ] OptionsTest.FailsOnNonsafeStorage (0 ms) 41: [----------] 1 test from OptionsTest (0 ms total) 41: 41: [----------] 9 tests from OptionsAssignerTest 41: [ RUN ] OptionsAssignerTest.HandlesMissingRequiredParameter 41: [ OK ] OptionsAssignerTest.HandlesMissingRequiredParameter (0 ms) 41: [ RUN ] OptionsAssignerTest.HandlesRequiredParameterWithDefaultValue 41: [ OK ] OptionsAssignerTest.HandlesRequiredParameterWithDefaultValue (0 ms) 41: [ RUN ] OptionsAssignerTest.HandlesInvalidMultipleParameter 41: [ OK ] OptionsAssignerTest.HandlesInvalidMultipleParameter (0 ms) 41: [ RUN ] OptionsAssignerTest.HandlesMultipleParameter 41: [ OK ] OptionsAssignerTest.HandlesMultipleParameter (0 ms) 41: [ RUN ] OptionsAssignerTest.HandlesMissingValue 41: [ OK ] OptionsAssignerTest.HandlesMissingValue (0 ms) 41: [ RUN ] OptionsAssignerTest.HandlesExtraValue 41: [ OK ] OptionsAssignerTest.HandlesExtraValue (0 ms) 41: [ RUN ] OptionsAssignerTest.HandlesGroups 41: [ OK ] OptionsAssignerTest.HandlesGroups (0 ms) 41: [ RUN ] OptionsAssignerTest.HandlesSections 41: [ OK ] OptionsAssignerTest.HandlesSections (0 ms) 41: [ RUN ] OptionsAssignerTest.HandlesMultipleSources 41: [ OK ] OptionsAssignerTest.HandlesMultipleSources (0 ms) 41: [----------] 9 tests from OptionsAssignerTest (0 ms total) 41: 41: [----------] 4 tests from OptionsAssignerBooleanTest 41: [ RUN ] OptionsAssignerBooleanTest.StoresYesValue 41: [ OK ] OptionsAssignerBooleanTest.StoresYesValue (0 ms) 41: [ RUN ] OptionsAssignerBooleanTest.SetsBooleanWithoutExplicitValue 41: [ OK ] OptionsAssignerBooleanTest.SetsBooleanWithoutExplicitValue (0 ms) 41: [ RUN ] OptionsAssignerBooleanTest.ClearsBooleanWithPrefixNo 41: [ OK ] OptionsAssignerBooleanTest.ClearsBooleanWithPrefixNo (0 ms) 41: [ RUN ] OptionsAssignerBooleanTest.HandlesBooleanWithPrefixAndValue 41: [ OK ] OptionsAssignerBooleanTest.HandlesBooleanWithPrefixAndValue (0 ms) 41: [----------] 4 tests from OptionsAssignerBooleanTest (0 ms total) 41: 41: [----------] 13 tests from OptionsAssignerIntegerTest 41: [ RUN ] OptionsAssignerIntegerTest.StoresSingleValue 41: [ OK ] OptionsAssignerIntegerTest.StoresSingleValue (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.HandlesEmptyValue 41: [ OK ] OptionsAssignerIntegerTest.HandlesEmptyValue (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.HandlesInvalidValue 41: [ OK ] OptionsAssignerIntegerTest.HandlesInvalidValue (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.HandlesOverflow 41: [ OK ] OptionsAssignerIntegerTest.HandlesOverflow (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.StoresDefaultValue 41: [ OK ] OptionsAssignerIntegerTest.StoresDefaultValue (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.StoresDefaultValueIfSet 41: [ OK ] OptionsAssignerIntegerTest.StoresDefaultValueIfSet (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.HandlesDefaultValueIfSetWhenNotSet 41: [ OK ] OptionsAssignerIntegerTest.HandlesDefaultValueIfSetWhenNotSet (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.HandlesBothDefaultValues 41: [ OK ] OptionsAssignerIntegerTest.HandlesBothDefaultValues (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.StoresToVector 41: [ OK ] OptionsAssignerIntegerTest.StoresToVector (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.HandlesVectors 41: [ OK ] OptionsAssignerIntegerTest.HandlesVectors (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorFromSingleValue 41: [ OK ] OptionsAssignerIntegerTest.HandlesVectorFromSingleValue (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValue 41: [ OK ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValue (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValueWithInvalidAssignment 41: [ OK ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValueWithInvalidAssignment (0 ms) 41: [----------] 13 tests from OptionsAssignerIntegerTest (0 ms total) 41: 41: [----------] 5 tests from OptionsAssignerDoubleTest 41: [ RUN ] OptionsAssignerDoubleTest.StoresSingleValue 41: [ OK ] OptionsAssignerDoubleTest.StoresSingleValue (0 ms) 41: [ RUN ] OptionsAssignerDoubleTest.StoresValueFromFloat 41: [ OK ] OptionsAssignerDoubleTest.StoresValueFromFloat (0 ms) 41: [ RUN ] OptionsAssignerDoubleTest.HandlesEmptyValue 41: [ OK ] OptionsAssignerDoubleTest.HandlesEmptyValue (0 ms) 41: [ RUN ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue 41: [ OK ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue (0 ms) 41: [ RUN ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue 41: [ OK ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue (0 ms) 41: [----------] 5 tests from OptionsAssignerDoubleTest (0 ms total) 41: 41: [----------] 9 tests from OptionsAssignerStringTest 41: [ RUN ] OptionsAssignerStringTest.StoresSingleValue 41: [ OK ] OptionsAssignerStringTest.StoresSingleValue (0 ms) 41: [ RUN ] OptionsAssignerStringTest.HandlesEnumValue 41: [ OK ] OptionsAssignerStringTest.HandlesEnumValue (0 ms) 41: [ RUN ] OptionsAssignerStringTest.HandlesEnumValueFromNullTerminatedArray 41: [ OK ] OptionsAssignerStringTest.HandlesEnumValueFromNullTerminatedArray (0 ms) 41: [ RUN ] OptionsAssignerStringTest.HandlesIncorrectEnumValue 41: [ OK ] OptionsAssignerStringTest.HandlesIncorrectEnumValue (0 ms) 41: [ RUN ] OptionsAssignerStringTest.CompletesEnumValue 41: [ OK ] OptionsAssignerStringTest.CompletesEnumValue (0 ms) 41: [ RUN ] OptionsAssignerStringTest.HandlesEnumWithNoValue 41: [ OK ] OptionsAssignerStringTest.HandlesEnumWithNoValue (0 ms) 41: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValue 41: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValue (0 ms) 41: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVariable 41: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVariable (0 ms) 41: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVector 41: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVector (0 ms) 41: [----------] 9 tests from OptionsAssignerStringTest (0 ms total) 41: 41: [----------] 6 tests from OptionsAssignerEnumTest 41: [ RUN ] OptionsAssignerEnumTest.StoresSingleValue 41: [ OK ] OptionsAssignerEnumTest.StoresSingleValue (0 ms) 41: [ RUN ] OptionsAssignerEnumTest.StoresVectorValues 41: [ OK ] OptionsAssignerEnumTest.StoresVectorValues (0 ms) 41: [ RUN ] OptionsAssignerEnumTest.HandlesInitialValueOutOfRange 41: [ OK ] OptionsAssignerEnumTest.HandlesInitialValueOutOfRange (0 ms) 41: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValue 41: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValue (0 ms) 41: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVariable 41: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVariable (0 ms) 41: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVector 41: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVector (0 ms) 41: [----------] 6 tests from OptionsAssignerEnumTest (0 ms total) 41: 41: [----------] 8 tests from RepeatingOptionSectionTest 41: [ RUN ] RepeatingOptionSectionTest.HandlesNoInstance 41: [ OK ] RepeatingOptionSectionTest.HandlesNoInstance (0 ms) 41: [ RUN ] RepeatingOptionSectionTest.HandlesNoInstanceWithRequiredOption 41: [ OK ] RepeatingOptionSectionTest.HandlesNoInstanceWithRequiredOption (0 ms) 41: [ RUN ] RepeatingOptionSectionTest.HandlesSingleInstance 41: [ OK ] RepeatingOptionSectionTest.HandlesSingleInstance (0 ms) 41: [ RUN ] RepeatingOptionSectionTest.HandlesDefaultValue 41: [ OK ] RepeatingOptionSectionTest.HandlesDefaultValue (0 ms) 41: [ RUN ] RepeatingOptionSectionTest.HandlesTwoInstances 41: [ OK ] RepeatingOptionSectionTest.HandlesTwoInstances (0 ms) 41: [ RUN ] RepeatingOptionSectionTest.HandlesUnsetOptionWithImplicitDefault 41: [ OK ] RepeatingOptionSectionTest.HandlesUnsetOptionWithImplicitDefault (0 ms) 41: [ RUN ] RepeatingOptionSectionTest.HandlesUnsetOptionWithExplicitDefault 41: [ OK ] RepeatingOptionSectionTest.HandlesUnsetOptionWithExplicitDefault (0 ms) 41: [ RUN ] RepeatingOptionSectionTest.HandlesNestedSections 41: [ OK ] RepeatingOptionSectionTest.HandlesNestedSections (0 ms) 41: [----------] 8 tests from RepeatingOptionSectionTest (0 ms total) 41: 41: [----------] 1 test from TimeUnitManagerTest 41: [ RUN ] TimeUnitManagerTest.BasicOperations 41: [ OK ] TimeUnitManagerTest.BasicOperations (0 ms) 41: [----------] 1 test from TimeUnitManagerTest (0 ms total) 41: 41: [----------] 4 tests from TimeUnitBehaviorTest 41: [ RUN ] TimeUnitBehaviorTest.ScalesAssignedOptionValue 41: [ OK ] TimeUnitBehaviorTest.ScalesAssignedOptionValue (0 ms) 41: [ RUN ] TimeUnitBehaviorTest.DoesNotScaleDefaultValues 41: [ OK ] TimeUnitBehaviorTest.DoesNotScaleDefaultValues (0 ms) 41: [ RUN ] TimeUnitBehaviorTest.ScalesUserInputWithMultipleSources 41: [ OK ] TimeUnitBehaviorTest.ScalesUserInputWithMultipleSources (0 ms) 41: [ RUN ] TimeUnitBehaviorTest.TimeUnitOptionWorks 41: [ OK ] TimeUnitBehaviorTest.TimeUnitOptionWorks (0 ms) 41: [----------] 4 tests from TimeUnitBehaviorTest (0 ms total) 41: 41: [----------] 2 tests from TreeValueSupportAssignTest 41: [ RUN ] TreeValueSupportAssignTest.AssignsFromTree 41: [ OK ] TreeValueSupportAssignTest.AssignsFromTree (0 ms) 41: [ RUN ] TreeValueSupportAssignTest.AssignsFromTreeWithArrays 41: [ OK ] TreeValueSupportAssignTest.AssignsFromTreeWithArrays (0 ms) 41: [----------] 2 tests from TreeValueSupportAssignTest (0 ms total) 41: 41: [----------] 1 test from TreeValueSupportAssignErrorTest 41: [ RUN ] TreeValueSupportAssignErrorTest.HandlesInvalidValue 41: [ OK ] TreeValueSupportAssignErrorTest.HandlesInvalidValue (0 ms) 41: [----------] 1 test from TreeValueSupportAssignErrorTest (0 ms total) 41: 41: [----------] 5 tests from TreeValueSupportCheckTest 41: [ RUN ] TreeValueSupportCheckTest.HandlesEmpty 41: [ OK ] TreeValueSupportCheckTest.HandlesEmpty (0 ms) 41: [ RUN ] TreeValueSupportCheckTest.HandlesMatchingTree 41: [ OK ] TreeValueSupportCheckTest.HandlesMatchingTree (0 ms) 41: [ RUN ] TreeValueSupportCheckTest.HandlesSmallerTree1 41: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree1 (0 ms) 41: [ RUN ] TreeValueSupportCheckTest.HandlesSmallerTree2 41: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree2 (0 ms) 41: [ RUN ] TreeValueSupportCheckTest.DetectsExtraValue 41: [ OK ] TreeValueSupportCheckTest.DetectsExtraValue (0 ms) 41: [----------] 5 tests from TreeValueSupportCheckTest (0 ms total) 41: 41: [----------] 6 tests from TreeValueSupportAdjustTest 41: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultValues 41: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (0 ms) 41: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultVectorValues 41: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (0 ms) 41: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultObjectValues 41: [ OK ] TreeValueSupportAdjustTest.FillsDefaultObjectValues (0 ms) 41: [ RUN ] TreeValueSupportAdjustTest.NormalizesValues 41: [ OK ] TreeValueSupportAdjustTest.NormalizesValues (0 ms) 41: [ RUN ] TreeValueSupportAdjustTest.MergesDefaultValues 41: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms) 41: [ RUN ] TreeValueSupportAdjustTest.OrdersValues 41: [ OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms) 41: [----------] 6 tests from TreeValueSupportAdjustTest (0 ms total) 41: 41: [----------] 7 tests from TreeValueSupportTest 41: [ RUN ] TreeValueSupportTest.SupportsBooleanOption 41: [ OK ] TreeValueSupportTest.SupportsBooleanOption (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsIntegerOption 41: [ OK ] TreeValueSupportTest.SupportsIntegerOption (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsInt64Option 41: [ OK ] TreeValueSupportTest.SupportsInt64Option (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsStringOption 41: [ OK ] TreeValueSupportTest.SupportsStringOption (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsFloatOption 41: [ OK ] TreeValueSupportTest.SupportsFloatOption (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsDoubleOption 41: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsEnumOption 41: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) 41: [----------] 7 tests from TreeValueSupportTest (0 ms total) 41: 41: [----------] Global test environment tear-down 41: [==========] 112 tests from 18 test suites ran. (4 ms total) 41: [ PASSED ] 112 tests. 41/92 Test #41: OptionsUnitTests .......................... Passed 0.02 sec test 42 Start 42: PbcutilUnitTest 42: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/pbcutil-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/PbcutilUnitTest.xml" 42: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests 42: Test timeout computed to be: 30 42: [==========] Running 37 tests from 5 test suites. 42: [----------] Global test environment set-up. 42: [----------] 1 test from ShiftTest 42: [ RUN ] ShiftTest.CoordinateShiftWorks 42: [ OK ] ShiftTest.CoordinateShiftWorks (0 ms) 42: [----------] 1 test from ShiftTest (0 ms total) 42: 42: [----------] 2 tests from MShift 42: [ RUN ] MShift.shiftsAndUnshifts 42: [ OK ] MShift.shiftsAndUnshifts (0 ms) 42: [ RUN ] MShift.shiftsAndUnshiftsSelf 42: [ OK ] MShift.shiftsAndUnshiftsSelf (0 ms) 42: [----------] 2 tests from MShift (0 ms total) 42: 42: [----------] 5 tests from PbcTest 42: [ RUN ] PbcTest.CalcShiftsWorks 42: [ OK ] PbcTest.CalcShiftsWorks (0 ms) 42: [ RUN ] PbcTest.PutAtomsInCubicBoxAlreadyInBox 42: [ OK ] PbcTest.PutAtomsInCubicBoxAlreadyInBox (0 ms) 42: [ RUN ] PbcTest.PutAtomsInCubicBoxFromOutsideBox 42: [ OK ] PbcTest.PutAtomsInCubicBoxFromOutsideBox (0 ms) 42: [ RUN ] PbcTest.PutAtomsInTriclinicBoxFromOutsideBox 42: [ OK ] PbcTest.PutAtomsInTriclinicBoxFromOutsideBox (0 ms) 42: [ RUN ] PbcTest.PutAtomsInBoxHandlesInf 42: [ OK ] PbcTest.PutAtomsInBoxHandlesInf (0 ms) 42: [----------] 5 tests from PbcTest (0 ms total) 42: 42: [----------] 2 tests from PbcEnumsTest 42: [ RUN ] PbcEnumsTest.CenteringTypeNamesAreCorrect 42: [ OK ] PbcEnumsTest.CenteringTypeNamesAreCorrect (0 ms) 42: [ RUN ] PbcEnumsTest.UnitCellTypeNamesAreCorrect 42: [ OK ] PbcEnumsTest.UnitCellTypeNamesAreCorrect (0 ms) 42: [----------] 2 tests from PbcEnumsTest (0 ms total) 42: 42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/4 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/4 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/10 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/10 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/11 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/11 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/15 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/15 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/23 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/23 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/24 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/24 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) 42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (5 ms total) 42: 42: [----------] Global test environment tear-down 42: [==========] 37 tests from 5 test suites ran. (5 ms total) 42: [ PASSED ] 37 tests. 42/92 Test #42: PbcutilUnitTest ........................... Passed 0.02 sec test 43 Start 43: RandomUnitTests 43: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/random-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/RandomUnitTests.xml" 43: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests 43: Test timeout computed to be: 30 43: [==========] Running 44 tests from 10 test suites. 43: [----------] Global test environment set-up. 43: [----------] 4 tests from ExponentialDistributionTest 43: [ RUN ] ExponentialDistributionTest.Output 43: [ OK ] ExponentialDistributionTest.Output (0 ms) 43: [ RUN ] ExponentialDistributionTest.Logical 43: [ OK ] ExponentialDistributionTest.Logical (0 ms) 43: [ RUN ] ExponentialDistributionTest.Reset 43: [ OK ] ExponentialDistributionTest.Reset (0 ms) 43: [ RUN ] ExponentialDistributionTest.AltParam 43: [ OK ] ExponentialDistributionTest.AltParam (0 ms) 43: [----------] 4 tests from ExponentialDistributionTest (0 ms total) 43: 43: [----------] 4 tests from GammaDistributionTest 43: [ RUN ] GammaDistributionTest.Output 43: [ OK ] GammaDistributionTest.Output (0 ms) 43: [ RUN ] GammaDistributionTest.Logical 43: [ OK ] GammaDistributionTest.Logical (0 ms) 43: [ RUN ] GammaDistributionTest.Reset 43: [ OK ] GammaDistributionTest.Reset (0 ms) 43: [ RUN ] GammaDistributionTest.AltParam 43: [ OK ] GammaDistributionTest.AltParam (0 ms) 43: [----------] 4 tests from GammaDistributionTest (0 ms total) 43: 43: [----------] 4 tests from NormalDistributionTest 43: [ RUN ] NormalDistributionTest.Output 43: [ OK ] NormalDistributionTest.Output (0 ms) 43: [ RUN ] NormalDistributionTest.Logical 43: [ OK ] NormalDistributionTest.Logical (0 ms) 43: [ RUN ] NormalDistributionTest.Reset 43: [ OK ] NormalDistributionTest.Reset (0 ms) 43: [ RUN ] NormalDistributionTest.AltParam 43: [ OK ] NormalDistributionTest.AltParam (0 ms) 43: [----------] 4 tests from NormalDistributionTest (0 ms total) 43: 43: [----------] 1 test from SeedTest 43: [ RUN ] SeedTest.makeRandomSeed 43: [ OK ] SeedTest.makeRandomSeed (0 ms) 43: [----------] 1 test from SeedTest (0 ms total) 43: 43: [----------] 6 tests from TabulatedNormalDistributionTest 43: [ RUN ] TabulatedNormalDistributionTest.Output14 43: [ OK ] TabulatedNormalDistributionTest.Output14 (0 ms) 43: [ RUN ] TabulatedNormalDistributionTest.Output16 43: [ OK ] TabulatedNormalDistributionTest.Output16 (0 ms) 43: [ RUN ] TabulatedNormalDistributionTest.OutputDouble14 43: [ OK ] TabulatedNormalDistributionTest.OutputDouble14 (0 ms) 43: [ RUN ] TabulatedNormalDistributionTest.Logical 43: [ OK ] TabulatedNormalDistributionTest.Logical (0 ms) 43: [ RUN ] TabulatedNormalDistributionTest.Reset 43: [ OK ] TabulatedNormalDistributionTest.Reset (0 ms) 43: [ RUN ] TabulatedNormalDistributionTest.AltParam 43: [ OK ] TabulatedNormalDistributionTest.AltParam (0 ms) 43: [----------] 6 tests from TabulatedNormalDistributionTest (0 ms total) 43: 43: [----------] 1 test from TabulatedNormalDistributionTableTest 43: [ RUN ] TabulatedNormalDistributionTableTest.HasValidProperties 43: [ OK ] TabulatedNormalDistributionTableTest.HasValidProperties (0 ms) 43: [----------] 1 test from TabulatedNormalDistributionTableTest (0 ms total) 43: 43: [----------] 6 tests from ThreeFry2x64Test 43: [ RUN ] ThreeFry2x64Test.Logical 43: [ OK ] ThreeFry2x64Test.Logical (0 ms) 43: [ RUN ] ThreeFry2x64Test.InternalCounterSequence 43: [ OK ] ThreeFry2x64Test.InternalCounterSequence (0 ms) 43: [ RUN ] ThreeFry2x64Test.Reseed 43: [ OK ] ThreeFry2x64Test.Reseed (0 ms) 43: [ RUN ] ThreeFry2x64Test.Discard 43: [ OK ] ThreeFry2x64Test.Discard (0 ms) 43: [ RUN ] ThreeFry2x64Test.InvalidCounter 43: [ OK ] ThreeFry2x64Test.InvalidCounter (0 ms) 43: [ RUN ] ThreeFry2x64Test.ExhaustInternalCounter 43: [ OK ] ThreeFry2x64Test.ExhaustInternalCounter (0 ms) 43: [----------] 6 tests from ThreeFry2x64Test (0 ms total) 43: 43: [----------] 4 tests from UniformIntDistributionTest 43: [ RUN ] UniformIntDistributionTest.Output 43: [ OK ] UniformIntDistributionTest.Output (0 ms) 43: [ RUN ] UniformIntDistributionTest.Logical 43: [ OK ] UniformIntDistributionTest.Logical (0 ms) 43: [ RUN ] UniformIntDistributionTest.Reset 43: [ OK ] UniformIntDistributionTest.Reset (0 ms) 43: [ RUN ] UniformIntDistributionTest.AltParam 43: [ OK ] UniformIntDistributionTest.AltParam (0 ms) 43: [----------] 4 tests from UniformIntDistributionTest (0 ms total) 43: 43: [----------] 5 tests from UniformRealDistributionTest 43: [ RUN ] UniformRealDistributionTest.GenerateCanonical 43: [ OK ] UniformRealDistributionTest.GenerateCanonical (0 ms) 43: [ RUN ] UniformRealDistributionTest.Output 43: [ OK ] UniformRealDistributionTest.Output (0 ms) 43: [ RUN ] UniformRealDistributionTest.Logical 43: [ OK ] UniformRealDistributionTest.Logical (0 ms) 43: [ RUN ] UniformRealDistributionTest.Reset 43: [ OK ] UniformRealDistributionTest.Reset (0 ms) 43: [ RUN ] UniformRealDistributionTest.AltParam 43: [ OK ] UniformRealDistributionTest.AltParam (0 ms) 43: [----------] 5 tests from UniformRealDistributionTest (0 ms total) 43: 43: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/0 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/0 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/1 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/1 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/2 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/2 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 (0 ms) 43: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 43: 43: [----------] Global test environment tear-down 43: [==========] 44 tests from 10 test suites ran. (2 ms total) 43: [ PASSED ] 44 tests. 43/92 Test #43: RandomUnitTests ........................... Passed 0.01 sec test 44 Start 44: RestraintTests 44: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/restraintpotential-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/RestraintTests.xml" 44: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/restraint/tests 44: Test timeout computed to be: 30 44: [==========] Running 1 test from 1 test suite. 44: [----------] Global test environment set-up. 44: [----------] 1 test from RestraintManager 44: [ RUN ] RestraintManager.restraintList 44: [ OK ] RestraintManager.restraintList (0 ms) 44: [----------] 1 test from RestraintManager (0 ms total) 44: 44: [----------] Global test environment tear-down 44: [==========] 1 test from 1 test suite ran. (0 ms total) 44: [ PASSED ] 1 test. 44/92 Test #44: RestraintTests ............................ Passed 0.01 sec test 45 Start 45: TableUnitTests 45: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/table-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/TableUnitTests.xml" 45: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tables/tests 45: Test timeout computed to be: 30 45: [==========] Running 20 tests from 2 test suites. 45: [----------] Global test environment set-up. 45: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 45: [ RUN ] SplineTableTest/0.HandlesIncorrectInput 45: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) 45: [ RUN ] SplineTableTest/0.Sinc 45: [ OK ] SplineTableTest/0.Sinc (0 ms) 45: [ RUN ] SplineTableTest/0.LJ12 45: [ OK ] SplineTableTest/0.LJ12 (6 ms) 45: [ RUN ] SplineTableTest/0.PmeCorrection 45: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 45: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 45: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 45: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/0.TwoFunctions 45: [ OK ] SplineTableTest/0.TwoFunctions (11 ms) 45: [ RUN ] SplineTableTest/0.ThreeFunctions 45: [ OK ] SplineTableTest/0.ThreeFunctions (13 ms) 45: [ RUN ] SplineTableTest/0.Simd 45: [ OK ] SplineTableTest/0.Simd (2 ms) 45: [ RUN ] SplineTableTest/0.SimdTwoFunctions 45: [ OK ] SplineTableTest/0.SimdTwoFunctions (11 ms) 45: [----------] 10 tests from SplineTableTest/0 (47 ms total) 45: 45: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 45: [ RUN ] SplineTableTest/1.HandlesIncorrectInput 45: [ OK ] SplineTableTest/1.HandlesIncorrectInput (0 ms) 45: [ RUN ] SplineTableTest/1.Sinc 45: [ OK ] SplineTableTest/1.Sinc (0 ms) 45: [ RUN ] SplineTableTest/1.LJ12 45: [ OK ] SplineTableTest/1.LJ12 (0 ms) 45: [ RUN ] SplineTableTest/1.PmeCorrection 45: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) 45: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput 45: [ OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (0 ms) 45: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/1.TwoFunctions 45: [ OK ] SplineTableTest/1.TwoFunctions (1 ms) 45: [ RUN ] SplineTableTest/1.ThreeFunctions 45: [ OK ] SplineTableTest/1.ThreeFunctions (1 ms) 45: [ RUN ] SplineTableTest/1.Simd 45: [ OK ] SplineTableTest/1.Simd (0 ms) 45: [ RUN ] SplineTableTest/1.SimdTwoFunctions 45: [ OK ] SplineTableTest/1.SimdTwoFunctions (1 ms) 45: [----------] 10 tests from SplineTableTest/1 (9 ms total) 45: 45: [----------] Global test environment tear-down 45: [==========] 20 tests from 2 test suites ran. (56 ms total) 45: [ PASSED ] 20 tests. 45/92 Test #45: TableUnitTests ............................ Passed 0.07 sec test 46 Start 46: TaskAssignmentUnitTests 46: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/taskassignment-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/TaskAssignmentUnitTests.xml" 46: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment/tests 46: Test timeout computed to be: 30 46: [==========] Running 3 tests from 2 test suites. 46: [----------] Global test environment set-up. 46: [----------] 2 tests from UserTaskAssignmentStringHandlingTest 46: [ RUN ] UserTaskAssignmentStringHandlingTest.ParsingAndReconstructionWork 46: [ OK ] UserTaskAssignmentStringHandlingTest.ParsingAndReconstructionWork (0 ms) 46: [ RUN ] UserTaskAssignmentStringHandlingTest.EmptyStringCanBeValid 46: [ OK ] UserTaskAssignmentStringHandlingTest.EmptyStringCanBeValid (0 ms) 46: [----------] 2 tests from UserTaskAssignmentStringHandlingTest (0 ms total) 46: 46: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest 46: [ RUN ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow 46: [ OK ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow (0 ms) 46: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest (0 ms total) 46: 46: [----------] Global test environment tear-down 46: [==========] 3 tests from 2 test suites ran. (0 ms total) 46: [ PASSED ] 3 tests. 46/92 Test #46: TaskAssignmentUnitTests ................... Passed 0.01 sec test 47 Start 47: GmxTimingTests 47: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/timing-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/GmxTimingTests.xml" 47: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/timing/tests 47: Test timeout computed to be: 30 47: [==========] Running 6 tests from 1 test suite. 47: [----------] Global test environment set-up. 47: [----------] 6 tests from TimingTest 47: [ RUN ] TimingTest.ElementCountingWorks 47: [ OK ] TimingTest.ElementCountingWorks (0 ms) 47: [ RUN ] TimingTest.ElementNoCountingWorks 47: [ OK ] TimingTest.ElementNoCountingWorks (0 ms) 47: [ RUN ] TimingTest.SubElementCountingWorks 47: [ OK ] TimingTest.SubElementCountingWorks (0 ms) 47: [ RUN ] TimingTest.SubElementNoCountingWorks 47: [ OK ] TimingTest.SubElementNoCountingWorks (0 ms) 47: [ RUN ] TimingTest.RunWallCycle 47: [ OK ] TimingTest.RunWallCycle (1 ms) 47: [ RUN ] TimingTest.RunWallCycleSub 47: [ OK ] TimingTest.RunWallCycleSub (0 ms) 47: [----------] 6 tests from TimingTest (1 ms total) 47: 47: [----------] Global test environment tear-down 47: [==========] 6 tests from 1 test suite ran. (1 ms total) 47: [ PASSED ] 6 tests. 47/92 Test #47: GmxTimingTests ............................ Passed 0.01 sec test 48 Start 48: TopologyTest 48: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/topology-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/TopologyTest.xml" 48: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests 48: Test timeout computed to be: 30 48: [==========] Running 153 tests from 10 test suites. 48: [----------] Global test environment set-up. 48: [----------] 3 tests from PdbAtomEntryTest 48: [ RUN ] PdbAtomEntryTest.CanCreateBasicEntry 48: [ OK ] PdbAtomEntryTest.CanCreateBasicEntry (0 ms) 48: [ RUN ] PdbAtomEntryTest.CanCreateEntryWithOccupAndBfac 48: [ OK ] PdbAtomEntryTest.CanCreateEntryWithOccupAndBfac (0 ms) 48: [ RUN ] PdbAtomEntryTest.CanCreateFullEntry 48: [ OK ] PdbAtomEntryTest.CanCreateFullEntry (0 ms) 48: [----------] 3 tests from PdbAtomEntryTest (0 ms total) 48: 48: [----------] 3 tests from ExclusionBlockTest 48: [ RUN ] ExclusionBlockTest.ConvertBlockAToExclusionBlocks 48: [ OK ] ExclusionBlockTest.ConvertBlockAToExclusionBlocks (0 ms) 48: [ RUN ] ExclusionBlockTest.ConvertExclusionBlockToBlocka 48: [ OK ] ExclusionBlockTest.ConvertExclusionBlockToBlocka (0 ms) 48: [ RUN ] ExclusionBlockTest.MergeExclusions 48: [ OK ] ExclusionBlockTest.MergeExclusions (0 ms) 48: [----------] 3 tests from ExclusionBlockTest (0 ms total) 48: 48: [----------] 6 tests from InteractionListTest 48: [ RUN ] InteractionListTest.EmptyWorks 48: [ OK ] InteractionListTest.EmptyWorks (0 ms) 48: [ RUN ] InteractionListTest.CanAddInteractionArray 48: [ OK ] InteractionListTest.CanAddInteractionArray (0 ms) 48: [ RUN ] InteractionListTest.CanAddInteractionArrayMultipleAtoms 48: [ OK ] InteractionListTest.CanAddInteractionArrayMultipleAtoms (0 ms) 48: [ RUN ] InteractionListTest.CanAddInteractionPointer 48: [ OK ] InteractionListTest.CanAddInteractionPointer (0 ms) 48: [ RUN ] InteractionListTest.CanAddListToOtherList 48: [ OK ] InteractionListTest.CanAddListToOtherList (0 ms) 48: [ RUN ] InteractionListTest.ClearingWorks 48: [ OK ] InteractionListTest.ClearingWorks (0 ms) 48: [----------] 6 tests from InteractionListTest (0 ms total) 48: 48: [----------] 3 tests from IndexTest 48: [ RUN ] IndexTest.AnalyseWorksDefaultGroups 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed 48: based on residue and atom names, since they could not be 48: definitively assigned from the information in your input 48: files. These guessed numbers might deviate from the mass 48: and radius of the atom type. Please check the output 48: files if necessary. Note, that this functionality may 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: 48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (2 ms) 48: [ RUN ] IndexTest.WriteIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed 48: based on residue and atom names, since they could not be 48: definitively assigned from the information in your input 48: files. These guessed numbers might deviate from the mass 48: and radius of the atom type. Please check the output 48: files if necessary. Note, that this functionality may 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: 48: [ OK ] IndexTest.WriteIndexWorks (1 ms) 48: [ RUN ] IndexTest.WriteAndReadIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed 48: based on residue and atom names, since they could not be 48: definitively assigned from the information in your input 48: files. These guessed numbers might deviate from the mass 48: and radius of the atom type. Please check the output 48: files if necessary. Note, that this functionality may 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: 48: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) 48: [----------] 3 tests from IndexTest (6 ms total) 48: 48: [----------] 4 tests from MtopTest 48: [ RUN ] MtopTest.RangeBasedLoop 48: [ OK ] MtopTest.RangeBasedLoop (0 ms) 48: [ RUN ] MtopTest.Operators 48: [ OK ] MtopTest.Operators (0 ms) 48: [ RUN ] MtopTest.CanFindResidueStartAndEndAtoms 48: [ OK ] MtopTest.CanFindResidueStartAndEndAtoms (0 ms) 48: [ RUN ] MtopTest.CanSortPerturbedInteractionsCorrectly 48: [ OK ] MtopTest.CanSortPerturbedInteractionsCorrectly (0 ms) 48: [----------] 4 tests from MtopTest (0 ms total) 48: 48: [----------] 2 tests from IListRangeTest 48: [ RUN ] IListRangeTest.RangeBasedLoopWorks 48: [ OK ] IListRangeTest.RangeBasedLoopWorks (0 ms) 48: [ RUN ] IListRangeTest.RangeBasedLoopWithIntermolecularInteraction 48: [ OK ] IListRangeTest.RangeBasedLoopWithIntermolecularInteraction (0 ms) 48: [----------] 2 tests from IListRangeTest (0 ms total) 48: 48: [----------] 13 tests from StringTableTest 48: [ RUN ] StringTableTest.AddSingleEntry 48: [ OK ] StringTableTest.AddSingleEntry (0 ms) 48: [ RUN ] StringTableTest.CanAccessWithAt 48: [ OK ] StringTableTest.CanAccessWithAt (0 ms) 48: [ RUN ] StringTableTest.CanAccessWithBracket 48: [ OK ] StringTableTest.CanAccessWithBracket (0 ms) 48: [ RUN ] StringTableTest.ThrowsOutOfRange 48: [ OK ] StringTableTest.ThrowsOutOfRange (0 ms) 48: [ RUN ] StringTableTest.StringCompareIsCorrect 48: [ OK ] StringTableTest.StringCompareIsCorrect (0 ms) 48: [ RUN ] StringTableTest.AddTwoDistinctEntries 48: [ OK ] StringTableTest.AddTwoDistinctEntries (0 ms) 48: [ RUN ] StringTableTest.TryToAddDuplicates 48: [ OK ] StringTableTest.TryToAddDuplicates (0 ms) 48: [ RUN ] StringTableTest.AddLargeNumberOfEntries 48: [ OK ] StringTableTest.AddLargeNumberOfEntries (0 ms) 48: [ RUN ] StringTableTest.NoDuplicatesInLargeTable 48: [ OK ] StringTableTest.NoDuplicatesInLargeTable (0 ms) 48: [ RUN ] StringTableTest.CanWriteToBuffer 48: [ OK ] StringTableTest.CanWriteToBuffer (0 ms) 48: [ RUN ] StringTableTest.Roundtrip 48: [ OK ] StringTableTest.Roundtrip (0 ms) 48: [ RUN ] StringTableTest.RoundtripWithCorrectStringIndices 48: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 48: [ RUN ] StringTableTest.CanCopyToLegacyTable 48: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) 48: [----------] 13 tests from StringTableTest (2 ms total) 48: 48: [----------] 6 tests from LegacySymtabTest 48: [ RUN ] LegacySymtabTest.EmptyOnOpen 48: [ OK ] LegacySymtabTest.EmptyOnOpen (0 ms) 48: [ RUN ] LegacySymtabTest.AddSingleEntry 48: [ OK ] LegacySymtabTest.AddSingleEntry (0 ms) 48: [ RUN ] LegacySymtabTest.AddTwoDistinctEntries 48: [ OK ] LegacySymtabTest.AddTwoDistinctEntries (0 ms) 48: [ RUN ] LegacySymtabTest.TryToAddDuplicates 48: [ OK ] LegacySymtabTest.TryToAddDuplicates (0 ms) 48: [ RUN ] LegacySymtabTest.AddLargeNumberOfEntries 48: [ OK ] LegacySymtabTest.AddLargeNumberOfEntries (0 ms) 48: [ RUN ] LegacySymtabTest.NoDuplicatesInLargeTable 48: [ OK ] LegacySymtabTest.NoDuplicatesInLargeTable (0 ms) 48: [----------] 6 tests from LegacySymtabTest (0 ms total) 48: 48: [----------] 5 tests from TopSortTest 48: [ RUN ] TopSortTest.WorksOnEmptyIdef 48: [ OK ] TopSortTest.WorksOnEmptyIdef (0 ms) 48: [ RUN ] TopSortTest.WorksOnIdefWithNoPerturbedInteraction 48: [ OK ] TopSortTest.WorksOnIdefWithNoPerturbedInteraction (0 ms) 48: [ RUN ] TopSortTest.WorksOnIdefWithPerturbedInteractions 48: [ OK ] TopSortTest.WorksOnIdefWithPerturbedInteractions (0 ms) 48: [ RUN ] TopSortTest.SortsIdefWithPerturbedInteractions 48: [ OK ] TopSortTest.SortsIdefWithPerturbedInteractions (0 ms) 48: [ RUN ] TopSortTest.SortsMoreComplexIdefWithPerturbedInteractions 48: [ OK ] TopSortTest.SortsMoreComplexIdefWithPerturbedInteractions (0 ms) 48: [----------] 5 tests from TopSortTest (0 ms total) 48: 48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/2 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/2 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/3 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/3 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/4 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/4 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/5 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/5 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/6 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/6 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/7 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/7 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/12 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/12 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/13 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/13 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/14 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/14 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/15 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/15 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/20 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/20 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/21 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/21 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/22 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/22 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/23 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/23 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/24 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/24 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/25 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/25 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/26 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/26 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/27 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/27 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/28 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/28 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/29 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/29 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/30 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/30 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/31 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/31 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/32 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/32 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/33 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/33 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/34 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/34 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/38 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/38 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/39 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/39 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/40 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/40 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/41 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/41 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/42 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/42 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/43 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/43 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/44 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/44 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/45 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/45 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/46 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/46 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/47 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/47 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/48 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/48 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/49 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/49 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/50 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/50 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/51 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/51 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/52 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/52 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/53 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/53 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/0 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/0 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/1 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/1 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/2 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/2 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/3 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/3 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/4 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/4 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/5 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/5 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/6 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/6 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/7 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/7 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/8 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/8 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/9 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/9 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/10 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/10 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/11 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/11 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/15 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/15 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/16 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/16 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/17 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/17 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/18 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/18 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/19 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/19 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/20 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/20 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/21 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/21 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/22 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/22 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/23 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/23 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/24 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/24 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/25 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/25 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/26 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/26 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/27 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/27 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/28 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/28 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/29 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/29 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/30 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/30 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/31 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/31 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/32 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/32 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/33 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/33 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/34 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/34 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/35 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/35 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/36 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/36 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/37 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/37 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/38 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/38 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/39 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/39 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/40 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/40 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/41 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/41 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/42 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/42 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/43 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/43 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/44 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/44 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/45 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/45 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/46 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/46 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/47 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/47 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/48 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/48 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/49 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/49 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/50 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/50 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) 48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (10 ms total) 48: 48: [----------] Global test environment tear-down 48: [==========] 153 tests from 10 test suites ran. (20 ms total) 48: [ PASSED ] 153 tests. 48: 48: YOU HAVE 1 DISABLED TEST 48: 48/92 Test #48: TopologyTest .............................. Passed 0.04 sec test 49 Start 49: PullTest 49: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/pull-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/PullTest.xml" 49: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/tests 49: Test timeout computed to be: 30 49: [==========] Running 10 tests from 1 test suite. 49: [----------] Global test environment set-up. 49: [----------] 10 tests from PullTest 49: [ RUN ] PullTest.MaxPullDistanceXyzScrewBox 49: [ OK ] PullTest.MaxPullDistanceXyzScrewBox (0 ms) 49: [ RUN ] PullTest.MaxPullDistanceXyzCubicBox 49: [ OK ] PullTest.MaxPullDistanceXyzCubicBox (0 ms) 49: [ RUN ] PullTest.MaxPullDistanceXyzTricBox 49: [ OK ] PullTest.MaxPullDistanceXyzTricBox (0 ms) 49: [ RUN ] PullTest.MaxPullDistanceXyzLongBox 49: [ OK ] PullTest.MaxPullDistanceXyzLongBox (0 ms) 49: [ RUN ] PullTest.MaxPullDistanceXySkewedBox 49: [ OK ] PullTest.MaxPullDistanceXySkewedBox (0 ms) 49: [ RUN ] PullTest.TransformationCoordSimple 49: [ OK ] PullTest.TransformationCoordSimple (0 ms) 49: [ RUN ] PullTest.TransformationCoordAdvanced 49: [ OK ] PullTest.TransformationCoordAdvanced (0 ms) 49: [ RUN ] PullTest.TransformationCoordTime 49: [ OK ] PullTest.TransformationCoordTime (0 ms) 49: [ RUN ] PullTest.TransformationCoordTimeNotAllowed 49: [ OK ] PullTest.TransformationCoordTimeNotAllowed (0 ms) 49: [ RUN ] PullTest.TransformationCoordDummyExpression 49: [ OK ] PullTest.TransformationCoordDummyExpression (0 ms) 49: [----------] 10 tests from PullTest (0 ms total) 49: 49: [----------] Global test environment tear-down 49: [==========] 10 tests from 1 test suite ran. (0 ms total) 49: [ PASSED ] 10 tests. 49/92 Test #49: PullTest .................................. Passed 0.01 sec test 50 Start 50: SimdUnitTests 50: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/simd-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/SimdUnitTests.xml" 50: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests 50: Test timeout computed to be: 30 50: [==========] Running 288 tests from 22 test suites. 50: [----------] Global test environment set-up. 50: [----------] 9 tests from SimdBootstrapTest 50: [ RUN ] SimdBootstrapTest.loadStore 50: [ OK ] SimdBootstrapTest.loadStore (0 ms) 50: [ RUN ] SimdBootstrapTest.loadU 50: [ OK ] SimdBootstrapTest.loadU (0 ms) 50: [ RUN ] SimdBootstrapTest.storeU 50: [ OK ] SimdBootstrapTest.storeU (0 ms) 50: [ RUN ] SimdBootstrapTest.loadStoreI 50: [ OK ] SimdBootstrapTest.loadStoreI (0 ms) 50: [ RUN ] SimdBootstrapTest.loadUI 50: [ OK ] SimdBootstrapTest.loadUI (0 ms) 50: [ RUN ] SimdBootstrapTest.storeUI 50: [ OK ] SimdBootstrapTest.storeUI (0 ms) 50: [ RUN ] SimdBootstrapTest.simd4LoadStore 50: [ OK ] SimdBootstrapTest.simd4LoadStore (0 ms) 50: [ RUN ] SimdBootstrapTest.simd4LoadU 50: [ OK ] SimdBootstrapTest.simd4LoadU (0 ms) 50: [ RUN ] SimdBootstrapTest.simd4StoreU 50: [ OK ] SimdBootstrapTest.simd4StoreU (0 ms) 50: [----------] 9 tests from SimdBootstrapTest (0 ms total) 50: 50: [----------] 41 tests from SimdScalarTest 50: [ RUN ] SimdScalarTest.load 50: [ OK ] SimdScalarTest.load (0 ms) 50: [ RUN ] SimdScalarTest.loadU 50: [ OK ] SimdScalarTest.loadU (0 ms) 50: [ RUN ] SimdScalarTest.store 50: [ OK ] SimdScalarTest.store (0 ms) 50: [ RUN ] SimdScalarTest.storeU 50: [ OK ] SimdScalarTest.storeU (0 ms) 50: [ RUN ] SimdScalarTest.setZero 50: [ OK ] SimdScalarTest.setZero (0 ms) 50: [ RUN ] SimdScalarTest.andNot 50: [ OK ] SimdScalarTest.andNot (0 ms) 50: [ RUN ] SimdScalarTest.fma 50: [ OK ] SimdScalarTest.fma (0 ms) 50: [ RUN ] SimdScalarTest.fms 50: [ OK ] SimdScalarTest.fms (0 ms) 50: [ RUN ] SimdScalarTest.fnma 50: [ OK ] SimdScalarTest.fnma (0 ms) 50: [ RUN ] SimdScalarTest.fnms 50: [ OK ] SimdScalarTest.fnms (0 ms) 50: [ RUN ] SimdScalarTest.maskAdd 50: [ OK ] SimdScalarTest.maskAdd (0 ms) 50: [ RUN ] SimdScalarTest.maskzMul 50: [ OK ] SimdScalarTest.maskzMul (0 ms) 50: [ RUN ] SimdScalarTest.maskzFma 50: [ OK ] SimdScalarTest.maskzFma (0 ms) 50: [ RUN ] SimdScalarTest.abs 50: [ OK ] SimdScalarTest.abs (0 ms) 50: [ RUN ] SimdScalarTest.max 50: [ OK ] SimdScalarTest.max (0 ms) 50: [ RUN ] SimdScalarTest.min 50: [ OK ] SimdScalarTest.min (0 ms) 50: [ RUN ] SimdScalarTest.round 50: [ OK ] SimdScalarTest.round (0 ms) 50: [ RUN ] SimdScalarTest.trunc 50: [ OK ] SimdScalarTest.trunc (0 ms) 50: [ RUN ] SimdScalarTest.reduce 50: [ OK ] SimdScalarTest.reduce (0 ms) 50: [ RUN ] SimdScalarTest.testBits 50: [ OK ] SimdScalarTest.testBits (0 ms) 50: [ RUN ] SimdScalarTest.anyTrue 50: [ OK ] SimdScalarTest.anyTrue (0 ms) 50: [ RUN ] SimdScalarTest.selectByMask 50: [ OK ] SimdScalarTest.selectByMask (0 ms) 50: [ RUN ] SimdScalarTest.selectByNotMask 50: [ OK ] SimdScalarTest.selectByNotMask (0 ms) 50: [ RUN ] SimdScalarTest.blend 50: [ OK ] SimdScalarTest.blend (0 ms) 50: [ RUN ] SimdScalarTest.cvtR2I 50: [ OK ] SimdScalarTest.cvtR2I (0 ms) 50: [ RUN ] SimdScalarTest.cvttR2I 50: [ OK ] SimdScalarTest.cvttR2I (0 ms) 50: [ RUN ] SimdScalarTest.cvtI2R 50: [ OK ] SimdScalarTest.cvtI2R (0 ms) 50: [ RUN ] SimdScalarTest.cvtF2D 50: [ OK ] SimdScalarTest.cvtF2D (0 ms) 50: [ RUN ] SimdScalarTest.cvtD2D 50: [ OK ] SimdScalarTest.cvtD2D (0 ms) 50: [ RUN ] SimdScalarTest.loadI 50: [ OK ] SimdScalarTest.loadI (0 ms) 50: [ RUN ] SimdScalarTest.loadUI 50: [ OK ] SimdScalarTest.loadUI (0 ms) 50: [ RUN ] SimdScalarTest.storeI 50: [ OK ] SimdScalarTest.storeI (0 ms) 50: [ RUN ] SimdScalarTest.storeUI 50: [ OK ] SimdScalarTest.storeUI (0 ms) 50: [ RUN ] SimdScalarTest.andNotI 50: [ OK ] SimdScalarTest.andNotI (0 ms) 50: [ RUN ] SimdScalarTest.testBitsI 50: [ OK ] SimdScalarTest.testBitsI (0 ms) 50: [ RUN ] SimdScalarTest.selectByMaskI 50: [ OK ] SimdScalarTest.selectByMaskI (0 ms) 50: [ RUN ] SimdScalarTest.selectByNotMaskI 50: [ OK ] SimdScalarTest.selectByNotMaskI (0 ms) 50: [ RUN ] SimdScalarTest.blendI 50: [ OK ] SimdScalarTest.blendI (0 ms) 50: [ RUN ] SimdScalarTest.cvtB2IB 50: [ OK ] SimdScalarTest.cvtB2IB (0 ms) 50: [ RUN ] SimdScalarTest.cvtIB2B 50: [ OK ] SimdScalarTest.cvtIB2B (0 ms) 50: [ RUN ] SimdScalarTest.expandScalarsToTriplets 50: [ OK ] SimdScalarTest.expandScalarsToTriplets (0 ms) 50: [----------] 41 tests from SimdScalarTest (0 ms total) 50: 50: [----------] 8 tests from SimdScalarUtilTest 50: [ RUN ] SimdScalarUtilTest.gatherLoadTranspose 50: [ OK ] SimdScalarUtilTest.gatherLoadTranspose (0 ms) 50: [ RUN ] SimdScalarUtilTest.gatherLoadUTranspose 50: [ OK ] SimdScalarUtilTest.gatherLoadUTranspose (0 ms) 50: [ RUN ] SimdScalarUtilTest.transposeScatterStoreU 50: [ OK ] SimdScalarUtilTest.transposeScatterStoreU (0 ms) 50: [ RUN ] SimdScalarUtilTest.transposeScatterIncrU 50: [ OK ] SimdScalarUtilTest.transposeScatterIncrU (0 ms) 50: [ RUN ] SimdScalarUtilTest.transposeScatterDecrU 50: [ OK ] SimdScalarUtilTest.transposeScatterDecrU (0 ms) 50: [ RUN ] SimdScalarUtilTest.gatherLoadBySimdIntTranspose 50: [ OK ] SimdScalarUtilTest.gatherLoadBySimdIntTranspose (0 ms) 50: [ RUN ] SimdScalarUtilTest.gatherLoadUBySimdIntTranspose 50: [ OK ] SimdScalarUtilTest.gatherLoadUBySimdIntTranspose (0 ms) 50: [ RUN ] SimdScalarUtilTest.reduceIncr4ReturnSum 50: [ OK ] SimdScalarUtilTest.reduceIncr4ReturnSum (0 ms) 50: [----------] 8 tests from SimdScalarUtilTest (0 ms total) 50: 50: [----------] 37 tests from SimdScalarMathTest 50: [ RUN ] SimdScalarMathTest.copysign 50: [ OK ] SimdScalarMathTest.copysign (0 ms) 50: [ RUN ] SimdScalarMathTest.invsqrtPair 50: [ OK ] SimdScalarMathTest.invsqrtPair (0 ms) 50: [ RUN ] SimdScalarMathTest.inv 50: [ OK ] SimdScalarMathTest.inv (0 ms) 50: [ RUN ] SimdScalarMathTest.maskzInvsqrt 50: [ OK ] SimdScalarMathTest.maskzInvsqrt (0 ms) 50: [ RUN ] SimdScalarMathTest.log 50: [ OK ] SimdScalarMathTest.log (0 ms) 50: [ RUN ] SimdScalarMathTest.exp2 50: [ OK ] SimdScalarMathTest.exp2 (0 ms) 50: [ RUN ] SimdScalarMathTest.exp 50: [ OK ] SimdScalarMathTest.exp (0 ms) 50: [ RUN ] SimdScalarMathTest.erf 50: [ OK ] SimdScalarMathTest.erf (0 ms) 50: [ RUN ] SimdScalarMathTest.erfc 50: [ OK ] SimdScalarMathTest.erfc (0 ms) 50: [ RUN ] SimdScalarMathTest.sincos 50: [ OK ] SimdScalarMathTest.sincos (0 ms) 50: [ RUN ] SimdScalarMathTest.sin 50: [ OK ] SimdScalarMathTest.sin (0 ms) 50: [ RUN ] SimdScalarMathTest.cos 50: [ OK ] SimdScalarMathTest.cos (0 ms) 50: [ RUN ] SimdScalarMathTest.tan 50: [ OK ] SimdScalarMathTest.tan (0 ms) 50: [ RUN ] SimdScalarMathTest.asin 50: [ OK ] SimdScalarMathTest.asin (0 ms) 50: [ RUN ] SimdScalarMathTest.acos 50: [ OK ] SimdScalarMathTest.acos (0 ms) 50: [ RUN ] SimdScalarMathTest.atan 50: [ OK ] SimdScalarMathTest.atan (0 ms) 50: [ RUN ] SimdScalarMathTest.atan2 50: [ OK ] SimdScalarMathTest.atan2 (0 ms) 50: [ RUN ] SimdScalarMathTest.pmeForceCorrection 50: [ OK ] SimdScalarMathTest.pmeForceCorrection (0 ms) 50: [ RUN ] SimdScalarMathTest.pmePotentialCorrection 50: [ OK ] SimdScalarMathTest.pmePotentialCorrection (0 ms) 50: [ RUN ] SimdScalarMathTest.invsqrtPairSingleAccuracy 50: [ OK ] SimdScalarMathTest.invsqrtPairSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.invSingleAccuracy 50: [ OK ] SimdScalarMathTest.invSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.maskzInvsqrtSingleAccuracy 50: [ OK ] SimdScalarMathTest.maskzInvsqrtSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.logSingleAccuracy 50: [ OK ] SimdScalarMathTest.logSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.exp2SingleAccuracy 50: [ OK ] SimdScalarMathTest.exp2SingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.expSingleAccuracy 50: [ OK ] SimdScalarMathTest.expSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.erfSingleAccuracy 50: [ OK ] SimdScalarMathTest.erfSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.erfcSingleAccuracy 50: [ OK ] SimdScalarMathTest.erfcSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.sincosSingleAccuracy 50: [ OK ] SimdScalarMathTest.sincosSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.sinSingleAccuracy 50: [ OK ] SimdScalarMathTest.sinSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.cosSingleAccuracy 50: [ OK ] SimdScalarMathTest.cosSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.tanSingleAccuracy 50: [ OK ] SimdScalarMathTest.tanSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.asinSingleAccuracy 50: [ OK ] SimdScalarMathTest.asinSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.acosSingleAccuracy 50: [ OK ] SimdScalarMathTest.acosSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.atanSingleAccuracy 50: [ OK ] SimdScalarMathTest.atanSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.atan2SingleAccuracy 50: [ OK ] SimdScalarMathTest.atan2SingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.pmeForceCorrectionSingleAccuracy 50: [ OK ] SimdScalarMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.pmePotentialCorrectionSingleAccuracy 50: [ OK ] SimdScalarMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) 50: [----------] 37 tests from SimdScalarMathTest (0 ms total) 50: 50: [----------] 1 test from SimdTest 50: [ RUN ] SimdTest.GmxAligned 50: [ OK ] SimdTest.GmxAligned (0 ms) 50: [----------] 1 test from SimdTest (0 ms total) 50: 50: [----------] 42 tests from SimdFloatingpointTest 50: [ RUN ] SimdFloatingpointTest.setZero 50: [ OK ] SimdFloatingpointTest.setZero (0 ms) 50: [ RUN ] SimdFloatingpointTest.set 50: [ OK ] SimdFloatingpointTest.set (0 ms) 50: [ RUN ] SimdFloatingpointTest.add 50: [ OK ] SimdFloatingpointTest.add (0 ms) 50: [ RUN ] SimdFloatingpointTest.maskAdd 50: [ OK ] SimdFloatingpointTest.maskAdd (0 ms) 50: [ RUN ] SimdFloatingpointTest.sub 50: [ OK ] SimdFloatingpointTest.sub (0 ms) 50: [ RUN ] SimdFloatingpointTest.mul 50: [ OK ] SimdFloatingpointTest.mul (0 ms) 50: [ RUN ] SimdFloatingpointTest.maskzMul 50: [ OK ] SimdFloatingpointTest.maskzMul (0 ms) 50: [ RUN ] SimdFloatingpointTest.fma 50: [ OK ] SimdFloatingpointTest.fma (0 ms) 50: [ RUN ] SimdFloatingpointTest.maskzFma 50: [ OK ] SimdFloatingpointTest.maskzFma (0 ms) 50: [ RUN ] SimdFloatingpointTest.fms 50: [ OK ] SimdFloatingpointTest.fms (0 ms) 50: [ RUN ] SimdFloatingpointTest.fnma 50: [ OK ] SimdFloatingpointTest.fnma (0 ms) 50: [ RUN ] SimdFloatingpointTest.fnms 50: [ OK ] SimdFloatingpointTest.fnms (0 ms) 50: [ RUN ] SimdFloatingpointTest.abs 50: [ OK ] SimdFloatingpointTest.abs (0 ms) 50: [ RUN ] SimdFloatingpointTest.neg 50: [ OK ] SimdFloatingpointTest.neg (0 ms) 50: [ RUN ] SimdFloatingpointTest.and 50: [ OK ] SimdFloatingpointTest.and (0 ms) 50: [ RUN ] SimdFloatingpointTest.or 50: [ OK ] SimdFloatingpointTest.or (0 ms) 50: [ RUN ] SimdFloatingpointTest.xor 50: [ OK ] SimdFloatingpointTest.xor (0 ms) 50: [ RUN ] SimdFloatingpointTest.andNot 50: [ OK ] SimdFloatingpointTest.andNot (0 ms) 50: [ RUN ] SimdFloatingpointTest.max 50: [ OK ] SimdFloatingpointTest.max (0 ms) 50: [ RUN ] SimdFloatingpointTest.min 50: [ OK ] SimdFloatingpointTest.min (0 ms) 50: [ RUN ] SimdFloatingpointTest.round 50: [ OK ] SimdFloatingpointTest.round (0 ms) 50: [ RUN ] SimdFloatingpointTest.roundMode 50: [ OK ] SimdFloatingpointTest.roundMode (0 ms) 50: [ RUN ] SimdFloatingpointTest.trunc 50: [ OK ] SimdFloatingpointTest.trunc (0 ms) 50: [ RUN ] SimdFloatingpointTest.frexp 50: [ OK ] SimdFloatingpointTest.frexp (0 ms) 50: [ RUN ] SimdFloatingpointTest.ldexp 50: [ OK ] SimdFloatingpointTest.ldexp (0 ms) 50: [ RUN ] SimdFloatingpointTest.rsqrt 50: [ OK ] SimdFloatingpointTest.rsqrt (0 ms) 50: [ RUN ] SimdFloatingpointTest.maskzRsqrt 50: [ OK ] SimdFloatingpointTest.maskzRsqrt (0 ms) 50: [ RUN ] SimdFloatingpointTest.rcp 50: [ OK ] SimdFloatingpointTest.rcp (0 ms) 50: [ RUN ] SimdFloatingpointTest.maskzRcp 50: [ OK ] SimdFloatingpointTest.maskzRcp (0 ms) 50: [ RUN ] SimdFloatingpointTest.cmpEqAndSelectByMask 50: [ OK ] SimdFloatingpointTest.cmpEqAndSelectByMask (0 ms) 50: [ RUN ] SimdFloatingpointTest.selectByNotMask 50: [ OK ] SimdFloatingpointTest.selectByNotMask (0 ms) 50: [ RUN ] SimdFloatingpointTest.cmpNe 50: [ OK ] SimdFloatingpointTest.cmpNe (0 ms) 50: [ RUN ] SimdFloatingpointTest.cmpLe 50: [ OK ] SimdFloatingpointTest.cmpLe (0 ms) 50: [ RUN ] SimdFloatingpointTest.cmpLt 50: [ OK ] SimdFloatingpointTest.cmpLt (0 ms) 50: [ RUN ] SimdFloatingpointTest.testBits 50: [ OK ] SimdFloatingpointTest.testBits (0 ms) 50: [ RUN ] SimdFloatingpointTest.andB 50: [ OK ] SimdFloatingpointTest.andB (0 ms) 50: [ RUN ] SimdFloatingpointTest.orB 50: [ OK ] SimdFloatingpointTest.orB (0 ms) 50: [ RUN ] SimdFloatingpointTest.anyTrueB 50: [ OK ] SimdFloatingpointTest.anyTrueB (0 ms) 50: [ RUN ] SimdFloatingpointTest.blend 50: [ OK ] SimdFloatingpointTest.blend (0 ms) 50: [ RUN ] SimdFloatingpointTest.reduce 50: [ OK ] SimdFloatingpointTest.reduce (0 ms) 50: [ RUN ] SimdFloatingpointTest.cvtFloat2Double 50: [ OK ] SimdFloatingpointTest.cvtFloat2Double (0 ms) 50: [ RUN ] SimdFloatingpointTest.cvtDouble2Float 50: [ OK ] SimdFloatingpointTest.cvtDouble2Float (0 ms) 50: [----------] 42 tests from SimdFloatingpointTest (0 ms total) 50: 50: [----------] 16 tests from SimdFloatingpointUtilTest 50: [ RUN ] SimdFloatingpointUtilTest.gatherLoadTranspose4 50: [ OK ] SimdFloatingpointUtilTest.gatherLoadTranspose4 (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.gatherLoadTranspose2 50: [ OK ] SimdFloatingpointUtilTest.gatherLoadTranspose2 (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.gatherLoadUTranspose3 50: [ OK ] SimdFloatingpointUtilTest.gatherLoadUTranspose3 (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.transposeScatterStoreU3 50: [ OK ] SimdFloatingpointUtilTest.transposeScatterStoreU3 (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.transposeScatterIncrU3 50: [ OK ] SimdFloatingpointUtilTest.transposeScatterIncrU3 (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.transposeScatterIncrU3Overlapping 50: [ OK ] SimdFloatingpointUtilTest.transposeScatterIncrU3Overlapping (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.transposeScatterDecrU3 50: [ OK ] SimdFloatingpointUtilTest.transposeScatterDecrU3 (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.transposeScatterDecrU3Overlapping 50: [ OK ] SimdFloatingpointUtilTest.transposeScatterDecrU3Overlapping (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.expandScalarsToTriplets 50: [ OK ] SimdFloatingpointUtilTest.expandScalarsToTriplets (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose4 50: [ OK ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose4 (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose2 50: [ OK ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose2 (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.gatherLoadUBySimdIntTranspose2 50: [ OK ] SimdFloatingpointUtilTest.gatherLoadUBySimdIntTranspose2 (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.reduceIncr4Sum 50: [ OK ] SimdFloatingpointUtilTest.reduceIncr4Sum (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.loadUNDuplicate4 50: [ OK ] SimdFloatingpointUtilTest.loadUNDuplicate4 (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.load4DuplicateN 50: [ OK ] SimdFloatingpointUtilTest.load4DuplicateN (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.loadU4NOffset 50: [ OK ] SimdFloatingpointUtilTest.loadU4NOffset (0 ms) 50: [----------] 16 tests from SimdFloatingpointUtilTest (0 ms total) 50: 50: [----------] 23 tests from SimdIntegerTest 50: [ RUN ] SimdIntegerTest.setZero 50: [ OK ] SimdIntegerTest.setZero (0 ms) 50: [ RUN ] SimdIntegerTest.set 50: [ OK ] SimdIntegerTest.set (0 ms) 50: [ RUN ] SimdIntegerTest.add 50: [ OK ] SimdIntegerTest.add (0 ms) 50: [ RUN ] SimdIntegerTest.sub 50: [ OK ] SimdIntegerTest.sub (0 ms) 50: [ RUN ] SimdIntegerTest.mul 50: [ OK ] SimdIntegerTest.mul (0 ms) 50: [ RUN ] SimdIntegerTest.and 50: [ OK ] SimdIntegerTest.and (0 ms) 50: [ RUN ] SimdIntegerTest.andNot 50: [ OK ] SimdIntegerTest.andNot (0 ms) 50: [ RUN ] SimdIntegerTest.or 50: [ OK ] SimdIntegerTest.or (0 ms) 50: [ RUN ] SimdIntegerTest.xor 50: [ OK ] SimdIntegerTest.xor (0 ms) 50: [ RUN ] SimdIntegerTest.extract 50: [ OK ] SimdIntegerTest.extract (0 ms) 50: [ RUN ] SimdIntegerTest.cvtR2I 50: [ OK ] SimdIntegerTest.cvtR2I (0 ms) 50: [ RUN ] SimdIntegerTest.cvttR2I 50: [ OK ] SimdIntegerTest.cvttR2I (0 ms) 50: [ RUN ] SimdIntegerTest.cvtI2R 50: [ OK ] SimdIntegerTest.cvtI2R (0 ms) 50: [ RUN ] SimdIntegerTest.cmpEqAndSelectMask 50: [ OK ] SimdIntegerTest.cmpEqAndSelectMask (0 ms) 50: [ RUN ] SimdIntegerTest.cmpEqAndSelectNotMask 50: [ OK ] SimdIntegerTest.cmpEqAndSelectNotMask (0 ms) 50: [ RUN ] SimdIntegerTest.cmpLt 50: [ OK ] SimdIntegerTest.cmpLt (0 ms) 50: [ RUN ] SimdIntegerTest.testBits 50: [ OK ] SimdIntegerTest.testBits (0 ms) 50: [ RUN ] SimdIntegerTest.andB 50: [ OK ] SimdIntegerTest.andB (0 ms) 50: [ RUN ] SimdIntegerTest.orB 50: [ OK ] SimdIntegerTest.orB (0 ms) 50: [ RUN ] SimdIntegerTest.anyTrue 50: [ OK ] SimdIntegerTest.anyTrue (0 ms) 50: [ RUN ] SimdIntegerTest.blend 50: [ OK ] SimdIntegerTest.blend (0 ms) 50: [ RUN ] SimdIntegerTest.cvtB2IB 50: [ OK ] SimdIntegerTest.cvtB2IB (0 ms) 50: [ RUN ] SimdIntegerTest.cvtIB2B 50: [ OK ] SimdIntegerTest.cvtIB2B (0 ms) 50: [----------] 23 tests from SimdIntegerTest (0 ms total) 50: 50: [----------] 56 tests from SimdMathTest 50: [ RUN ] SimdMathTest.generateTestPointsFloat 50: [ OK ] SimdMathTest.generateTestPointsFloat (0 ms) 50: [ RUN ] SimdMathTest.copysign 50: [ OK ] SimdMathTest.copysign (0 ms) 50: [ RUN ] SimdMathTest.invsqrt 50: [ OK ] SimdMathTest.invsqrt (0 ms) 50: [ RUN ] SimdMathTest.maskzInvsqrt 50: [ OK ] SimdMathTest.maskzInvsqrt (0 ms) 50: [ RUN ] SimdMathTest.invsqrtPair 50: [ OK ] SimdMathTest.invsqrtPair (0 ms) 50: [ RUN ] SimdMathTest.sqrt 50: [ OK ] SimdMathTest.sqrt (0 ms) 50: [ RUN ] SimdMathTest.sqrtUnsafe 50: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 50: [ RUN ] SimdMathTest.inv 50: [ OK ] SimdMathTest.inv (2 ms) 50: [ RUN ] SimdMathTest.maskzInv 50: [ OK ] SimdMathTest.maskzInv (0 ms) 50: [ RUN ] SimdMathTest.cbrt 50: [ OK ] SimdMathTest.cbrt (0 ms) 50: [ RUN ] SimdMathTest.invcbrt 50: [ OK ] SimdMathTest.invcbrt (0 ms) 50: [ RUN ] SimdMathTest.log2 50: [ OK ] SimdMathTest.log2 (0 ms) 50: [ RUN ] SimdMathTest.log 50: [ OK ] SimdMathTest.log (0 ms) 50: [ RUN ] SimdMathTest.exp2 50: [ OK ] SimdMathTest.exp2 (0 ms) 50: [ RUN ] SimdMathTest.exp2Unsafe 50: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 50: [ RUN ] SimdMathTest.exp 50: [ OK ] SimdMathTest.exp (0 ms) 50: [ RUN ] SimdMathTest.expUnsafe 50: [ OK ] SimdMathTest.expUnsafe (0 ms) 50: [ RUN ] SimdMathTest.pow 50: [ OK ] SimdMathTest.pow (0 ms) 50: [ RUN ] SimdMathTest.powUnsafe 50: [ OK ] SimdMathTest.powUnsafe (0 ms) 50: [ RUN ] SimdMathTest.erf 50: [ OK ] SimdMathTest.erf (0 ms) 50: [ RUN ] SimdMathTest.erfc 50: [ OK ] SimdMathTest.erfc (0 ms) 50: [ RUN ] SimdMathTest.sin 50: [ OK ] SimdMathTest.sin (0 ms) 50: [ RUN ] SimdMathTest.cos 50: [ OK ] SimdMathTest.cos (0 ms) 50: [ RUN ] SimdMathTest.tan 50: [ OK ] SimdMathTest.tan (0 ms) 50: [ RUN ] SimdMathTest.asin 50: [ OK ] SimdMathTest.asin (0 ms) 50: [ RUN ] SimdMathTest.acos 50: [ OK ] SimdMathTest.acos (0 ms) 50: [ RUN ] SimdMathTest.atan 50: [ OK ] SimdMathTest.atan (0 ms) 50: [ RUN ] SimdMathTest.atan2 50: [ OK ] SimdMathTest.atan2 (0 ms) 50: [ RUN ] SimdMathTest.pmeForceCorrection 50: [ OK ] SimdMathTest.pmeForceCorrection (0 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrection 50: [ OK ] SimdMathTest.pmePotentialCorrection (0 ms) 50: [ RUN ] SimdMathTest.invsqrtSingleAccuracy 50: [ OK ] SimdMathTest.invsqrtSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.invsqrtPairSingleAccuracy 50: [ OK ] SimdMathTest.invsqrtPairSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.sqrtSingleAccuracy 50: [ OK ] SimdMathTest.sqrtSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 50: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.invSingleAccuracy 50: [ OK ] SimdMathTest.invSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.cbrtSingleAccuracy 50: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.invcbrtSingleAccuracy 50: [ OK ] SimdMathTest.invcbrtSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.log2SingleAccuracy 50: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.logSingleAccuracy 50: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.exp2SingleAccuracy 50: [ OK ] SimdMathTest.exp2SingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 50: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.expSingleAccuracy 50: [ OK ] SimdMathTest.expSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 50: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.powSingleAccuracy 50: [ OK ] SimdMathTest.powSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe 50: [ OK ] SimdMathTest.powSingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.erfSingleAccuracy 50: [ OK ] SimdMathTest.erfSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.erfcSingleAccuracy 50: [ OK ] SimdMathTest.erfcSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.sinSingleAccuracy 50: [ OK ] SimdMathTest.sinSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.cosSingleAccuracy 50: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.tanSingleAccuracy 50: [ OK ] SimdMathTest.tanSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.asinSingleAccuracy 50: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.acosSingleAccuracy 50: [ OK ] SimdMathTest.acosSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.atanSingleAccuracy 50: [ OK ] SimdMathTest.atanSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.atan2SingleAccuracy 50: [ OK ] SimdMathTest.atan2SingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.pmeForceCorrectionSingleAccuracy 50: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 50: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) 50: [----------] 56 tests from SimdMathTest (27 ms total) 50: 50: [----------] 1 test from EmptyArrayRefTest 50: [ RUN ] EmptyArrayRefTest.IsEmpty 50: [ OK ] EmptyArrayRefTest.IsEmpty (0 ms) 50: [----------] 1 test from EmptyArrayRefTest (0 ms total) 50: 50: [----------] 3 tests from ArrayRefTest/0, where TypeParam = gmx::ArrayRef 50: [ RUN ] ArrayRefTest/0.ConstructFromPointersWorks 50: [ OK ] ArrayRefTest/0.ConstructFromPointersWorks (0 ms) 50: [ RUN ] ArrayRefTest/0.ConstructFromArrayRefWorks 50: [ OK ] ArrayRefTest/0.ConstructFromArrayRefWorks (0 ms) 50: [ RUN ] ArrayRefTest/0.ConstructFromArrayWorks 50: [ OK ] ArrayRefTest/0.ConstructFromArrayWorks (0 ms) 50: [----------] 3 tests from ArrayRefTest/0 (0 ms total) 50: 50: [----------] 3 tests from ArrayRefTest/1, where TypeParam = gmx::ArrayRef 50: [ RUN ] ArrayRefTest/1.ConstructFromPointersWorks 50: [ OK ] ArrayRefTest/1.ConstructFromPointersWorks (0 ms) 50: [ RUN ] ArrayRefTest/1.ConstructFromArrayRefWorks 50: [ OK ] ArrayRefTest/1.ConstructFromArrayRefWorks (0 ms) 50: [ RUN ] ArrayRefTest/1.ConstructFromArrayWorks 50: [ OK ] ArrayRefTest/1.ConstructFromArrayWorks (0 ms) 50: [----------] 3 tests from ArrayRefTest/1 (0 ms total) 50: 50: [----------] 3 tests from ArrayRefTest/2, where TypeParam = gmx::ArrayRef 50: [ RUN ] ArrayRefTest/2.ConstructFromPointersWorks 50: [ OK ] ArrayRefTest/2.ConstructFromPointersWorks (0 ms) 50: [ RUN ] ArrayRefTest/2.ConstructFromArrayRefWorks 50: [ OK ] ArrayRefTest/2.ConstructFromArrayRefWorks (0 ms) 50: [ RUN ] ArrayRefTest/2.ConstructFromArrayWorks 50: [ OK ] ArrayRefTest/2.ConstructFromArrayWorks (0 ms) 50: [----------] 3 tests from ArrayRefTest/2 (0 ms total) 50: 50: [----------] 3 tests from ArrayRefTest/3, where TypeParam = gmx::ArrayRef 50: [ RUN ] ArrayRefTest/3.ConstructFromPointersWorks 50: [ OK ] ArrayRefTest/3.ConstructFromPointersWorks (0 ms) 50: [ RUN ] ArrayRefTest/3.ConstructFromArrayRefWorks 50: [ OK ] ArrayRefTest/3.ConstructFromArrayRefWorks (0 ms) 50: [ RUN ] ArrayRefTest/3.ConstructFromArrayWorks 50: [ OK ] ArrayRefTest/3.ConstructFromArrayWorks (0 ms) 50: [----------] 3 tests from ArrayRefTest/3 (0 ms total) 50: 50: [----------] 1 test from ArrayRefReadWriteTest/0, where TypeParam = gmx::ArrayRef 50: [ RUN ] ArrayRefReadWriteTest/0.Assignment 50: [ OK ] ArrayRefReadWriteTest/0.Assignment (0 ms) 50: [----------] 1 test from ArrayRefReadWriteTest/0 (0 ms total) 50: 50: [----------] 1 test from ArrayRefReadWriteTest/1, where TypeParam = gmx::ArrayRef 50: [ RUN ] ArrayRefReadWriteTest/1.Assignment 50: [ OK ] ArrayRefReadWriteTest/1.Assignment (0 ms) 50: [----------] 1 test from ArrayRefReadWriteTest/1 (0 ms total) 50: 50: [----------] 1 test from ArrayRefArithmeticTest/0, where TypeParam = gmx::ArrayRef 50: [ RUN ] ArrayRefArithmeticTest/0.Basic 50: [ OK ] ArrayRefArithmeticTest/0.Basic (0 ms) 50: [----------] 1 test from ArrayRefArithmeticTest/0 (0 ms total) 50: 50: [----------] 1 test from ArrayRefArithmeticTest/1, where TypeParam = gmx::ArrayRef 50: [ RUN ] ArrayRefArithmeticTest/1.Basic 50: [ OK ] ArrayRefArithmeticTest/1.Basic (0 ms) 50: [----------] 1 test from ArrayRefArithmeticTest/1 (0 ms total) 50: 50: [----------] 3 tests from SimdVectorOperationsTest 50: [ RUN ] SimdVectorOperationsTest.iprod 50: [ OK ] SimdVectorOperationsTest.iprod (0 ms) 50: [ RUN ] SimdVectorOperationsTest.norm2 50: [ OK ] SimdVectorOperationsTest.norm2 (0 ms) 50: [ RUN ] SimdVectorOperationsTest.cprod 50: [ OK ] SimdVectorOperationsTest.cprod (0 ms) 50: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 50: 50: [----------] 32 tests from Simd4FloatingpointTest 50: [ RUN ] Simd4FloatingpointTest.setZero 50: [ OK ] Simd4FloatingpointTest.setZero (0 ms) 50: [ RUN ] Simd4FloatingpointTest.set 50: [ OK ] Simd4FloatingpointTest.set (0 ms) 50: [ RUN ] Simd4FloatingpointTest.add 50: [ OK ] Simd4FloatingpointTest.add (0 ms) 50: [ RUN ] Simd4FloatingpointTest.sub 50: [ OK ] Simd4FloatingpointTest.sub (0 ms) 50: [ RUN ] Simd4FloatingpointTest.mul 50: [ OK ] Simd4FloatingpointTest.mul (0 ms) 50: [ RUN ] Simd4FloatingpointTest.fma 50: [ OK ] Simd4FloatingpointTest.fma (0 ms) 50: [ RUN ] Simd4FloatingpointTest.fms 50: [ OK ] Simd4FloatingpointTest.fms (0 ms) 50: [ RUN ] Simd4FloatingpointTest.fnma 50: [ OK ] Simd4FloatingpointTest.fnma (0 ms) 50: [ RUN ] Simd4FloatingpointTest.fnms 50: [ OK ] Simd4FloatingpointTest.fnms (0 ms) 50: [ RUN ] Simd4FloatingpointTest.abs 50: [ OK ] Simd4FloatingpointTest.abs (0 ms) 50: [ RUN ] Simd4FloatingpointTest.neg 50: [ OK ] Simd4FloatingpointTest.neg (0 ms) 50: [ RUN ] Simd4FloatingpointTest.and 50: [ OK ] Simd4FloatingpointTest.and (0 ms) 50: [ RUN ] Simd4FloatingpointTest.or 50: [ OK ] Simd4FloatingpointTest.or (0 ms) 50: [ RUN ] Simd4FloatingpointTest.xor 50: [ OK ] Simd4FloatingpointTest.xor (0 ms) 50: [ RUN ] Simd4FloatingpointTest.andNot 50: [ OK ] Simd4FloatingpointTest.andNot (0 ms) 50: [ RUN ] Simd4FloatingpointTest.max 50: [ OK ] Simd4FloatingpointTest.max (0 ms) 50: [ RUN ] Simd4FloatingpointTest.min 50: [ OK ] Simd4FloatingpointTest.min (0 ms) 50: [ RUN ] Simd4FloatingpointTest.round 50: [ OK ] Simd4FloatingpointTest.round (0 ms) 50: [ RUN ] Simd4FloatingpointTest.trunc 50: [ OK ] Simd4FloatingpointTest.trunc (0 ms) 50: [ RUN ] Simd4FloatingpointTest.gmxSimd4RsqrtR 50: [ OK ] Simd4FloatingpointTest.gmxSimd4RsqrtR (0 ms) 50: [ RUN ] Simd4FloatingpointTest.cmpEqAndSelectByMask 50: [ OK ] Simd4FloatingpointTest.cmpEqAndSelectByMask (0 ms) 50: [ RUN ] Simd4FloatingpointTest.selectByNotMask 50: [ OK ] Simd4FloatingpointTest.selectByNotMask (0 ms) 50: [ RUN ] Simd4FloatingpointTest.cmpNe 50: [ OK ] Simd4FloatingpointTest.cmpNe (0 ms) 50: [ RUN ] Simd4FloatingpointTest.cmpLe 50: [ OK ] Simd4FloatingpointTest.cmpLe (0 ms) 50: [ RUN ] Simd4FloatingpointTest.cmpLt 50: [ OK ] Simd4FloatingpointTest.cmpLt (0 ms) 50: [ RUN ] Simd4FloatingpointTest.andB 50: [ OK ] Simd4FloatingpointTest.andB (0 ms) 50: [ RUN ] Simd4FloatingpointTest.orB 50: [ OK ] Simd4FloatingpointTest.orB (0 ms) 50: [ RUN ] Simd4FloatingpointTest.anyTrue 50: [ OK ] Simd4FloatingpointTest.anyTrue (0 ms) 50: [ RUN ] Simd4FloatingpointTest.blend 50: [ OK ] Simd4FloatingpointTest.blend (0 ms) 50: [ RUN ] Simd4FloatingpointTest.reduce 50: [ OK ] Simd4FloatingpointTest.reduce (0 ms) 50: [ RUN ] Simd4FloatingpointTest.dotProduct 50: [ OK ] Simd4FloatingpointTest.dotProduct (0 ms) 50: [ RUN ] Simd4FloatingpointTest.transpose 50: [ OK ] Simd4FloatingpointTest.transpose (0 ms) 50: [----------] 32 tests from Simd4FloatingpointTest (0 ms total) 50: 50: [----------] 2 tests from Simd4MathTest 50: [ RUN ] Simd4MathTest.invsqrt 50: [ OK ] Simd4MathTest.invsqrt (0 ms) 50: [ RUN ] Simd4MathTest.invsqrtSingleAccuracy 50: [ OK ] Simd4MathTest.invsqrtSingleAccuracy (0 ms) 50: [----------] 2 tests from Simd4MathTest (0 ms total) 50: 50: [----------] 1 test from Simd4VectorOperationsTest 50: [ RUN ] Simd4VectorOperationsTest.norm2 50: [ OK ] Simd4VectorOperationsTest.norm2 (0 ms) 50: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 50: 50: [----------] Global test environment tear-down 50: [==========] 288 tests from 22 test suites ran. (29 ms total) 50: [ PASSED ] 288 tests. 50/92 Test #50: SimdUnitTests ............................. Passed 0.04 sec test 51 Start 51: CompatibilityHelpersTests 51: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/compat-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/CompatibilityHelpersTests.xml" 51: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/compat/tests 51: Test timeout computed to be: 30 51: [==========] Running 9 tests from 6 test suites. 51: [----------] Global test environment set-up. 51: [----------] 4 tests from TemplateMPTest 51: [ RUN ] TemplateMPTest.MpWithIndexInt 51: [ OK ] TemplateMPTest.MpWithIndexInt (0 ms) 51: [ RUN ] TemplateMPTest.MpWithIndexIntBad 51: [ OK ] TemplateMPTest.MpWithIndexIntBad (0 ms) 51: [ RUN ] TemplateMPTest.MpWithIndexBool 51: [ OK ] TemplateMPTest.MpWithIndexBool (0 ms) 51: [ RUN ] TemplateMPTest.MpWithIndexEnum 51: [ OK ] TemplateMPTest.MpWithIndexEnum (0 ms) 51: [----------] 4 tests from TemplateMPTest (0 ms total) 51: 51: [----------] 1 test from NotNullConstruction 51: [ RUN ] NotNullConstruction.Works 51: [ OK ] NotNullConstruction.Works (0 ms) 51: [----------] 1 test from NotNullConstruction (0 ms total) 51: 51: [----------] 1 test from NotNullCasting 51: [ RUN ] NotNullCasting.Works 51: [ OK ] NotNullCasting.Works (0 ms) 51: [----------] 1 test from NotNullCasting (0 ms total) 51: 51: [----------] 1 test from NotNullAssignment 51: [ RUN ] NotNullAssignment.Works 51: [ OK ] NotNullAssignment.Works (0 ms) 51: [----------] 1 test from NotNullAssignment (0 ms total) 51: 51: [----------] 1 test from MakeNotNull 51: [ RUN ] MakeNotNull.Works 51: [ OK ] MakeNotNull.Works (0 ms) 51: [----------] 1 test from MakeNotNull (0 ms total) 51: 51: [----------] 1 test from NotNull 51: [ RUN ] NotNull.WorksInContainers 51: [ OK ] NotNull.WorksInContainers (0 ms) 51: [----------] 1 test from NotNull (0 ms total) 51: 51: [----------] Global test environment tear-down 51: [==========] 9 tests from 6 test suites ran. (0 ms total) 51: [ PASSED ] 9 tests. 51/92 Test #51: CompatibilityHelpersTests ................. Passed 0.01 sec test 52 Start 52: GmxAnaTest 52: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/gmxana-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/GmxAnaTest.xml" 52: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests 52: Test timeout computed to be: 600 52: [==========] Running 31 tests from 4 test suites. 52: [----------] Global test environment set-up. 52: [----------] 7 tests from Entropy 52: [ RUN ] Entropy.Schlitter_300_NoLinear 52: [ OK ] Entropy.Schlitter_300_NoLinear (0 ms) 52: [ RUN ] Entropy.Schlitter_300_Linear 52: [ OK ] Entropy.Schlitter_300_Linear (0 ms) 52: [ RUN ] Entropy.QuasiHarmonic_300_NoLinear 52: [ OK ] Entropy.QuasiHarmonic_300_NoLinear (0 ms) 52: [ RUN ] Entropy.QuasiHarmonic_200_NoLinear 52: [ OK ] Entropy.QuasiHarmonic_200_NoLinear (0 ms) 52: [ RUN ] Entropy.QuasiHarmonic_200_Linear 52: [ OK ] Entropy.QuasiHarmonic_200_Linear (0 ms) 52: [ RUN ] Entropy.EntropyCompare_200_Linear 52: [ OK ] Entropy.EntropyCompare_200_Linear (0 ms) 52: [ RUN ] Entropy.EntropyCompare_300_Linear 52: [ OK ] Entropy.EntropyCompare_300_Linear (0 ms) 52: [----------] 7 tests from Entropy (0 ms total) 52: 52: [----------] 2 tests from GmxChiTest 52: [ RUN ] GmxChiTest.gmxchiWorksWithAll 52: Analyzing from residue 1 to residue 11 52: 10 residues with dihedrals found 52: 46 dihedrals found 52: Reading frames from gro file 'First 10 residues from 1AKI t= 0.00000 step= 0', 156 atoms. 52: Reading frame 0 time 0.000 Reading frame 1 time 0.020 Reading frame 2 time 0.040 Last frame 2 time 0.040 52: j after resetting (nr. active dihedrals) = 46 52: Printing phiLYS1.xvg Printing phiVAL2.xvg Printing phiPHE3.xvg Printing phiGLY4.xvg Printing phiARG5.xvg Printing phiCYS6.xvg Printing phiGLU7.xvg Printing phiLEU8.xvg Printing phiALA9.xvg Printing phiALA10.xvg Printing psiLYS1.xvg Printing psiVAL2.xvg Printing psiPHE3.xvg Printing psiGLY4.xvg Printing psiARG5.xvg Printing psiCYS6.xvg Printing psiGLU7.xvg Printing psiLEU8.xvg Printing psiALA9.xvg Printing psiALA10.xvg Printing omegaVAL2.xvg Printing omegaPHE3.xvg Printing omegaGLY4.xvg Printing omegaARG5.xvg Printing omegaCYS6.xvg Printing omegaGLU7.xvg Printing omegaLEU8.xvg Printing omegaALA9.xvg Printing omegaALA10.xvg Printing chi1LYS1.xvg Printing chi1VAL2.xvg Printing chi1PHE3.xvg Printing chi1ARG5.xvg Printing chi1CYS6.xvg Printing chi1GLU7.xvg Printing chi1LEU8.xvg Printing chi2LYS1.xvg Printing chi2PHE3.xvg Printing chi2ARG5.xvg Printing chi2GLU7.xvg Printing chi2LEU8.xvg Printing chi3LYS1.xvg Printing chi3ARG5.xvg Printing chi3GLU7.xvg Printing chi4LYS1.xvg Printing chi4ARG5.xvg 52: Now calculating transitions... 52: Total number of transitions: 0 52: Now printing out transitions and OPs... 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg 52: [ OK ] GmxChiTest.gmxchiWorksWithAll (436 ms) 52: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 52: Analyzing from residue 2 to residue 6 52: 5 residues with dihedrals found 52: 23 dihedrals found 52: Reading frames from gro file 'First 10 residues from 1AKI t= 0.00000 step= 0', 156 atoms. 52: Reading frame 0 time 0.000 Reading frame 1 time 0.020 Reading frame 2 time 0.040 Last frame 2 time 0.040 52: j after resetting (nr. active dihedrals) = 23 52: Printing phiVAL2.xvg Printing phiPHE3.xvg Printing phiGLY4.xvg Printing phiARG5.xvg Printing phiCYS6.xvg Printing psiVAL2.xvg Printing psiPHE3.xvg Printing psiGLY4.xvg Printing psiARG5.xvg Printing psiCYS6.xvg Printing omegaVAL2.xvg Printing omegaPHE3.xvg Printing omegaGLY4.xvg Printing omegaARG5.xvg Printing omegaCYS6.xvg Printing chi1VAL2.xvg Printing chi1PHE3.xvg Printing chi1ARG5.xvg Printing chi1CYS6.xvg Printing chi2PHE3.xvg Printing chi2ARG5.xvg Printing chi3ARG5.xvg Printing chi4ARG5.xvg 52: Now calculating transitions... 52: Total number of transitions: 0 52: Now printing out transitions and OPs... 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg 52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (203 ms) 52: [----------] 2 tests from GmxChiTest (713 ms total) 52: 52: [----------] 10 tests from MindistTest 52: [ RUN ] MindistTest.mindistWorksWithSingleAtoms 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements 52: Group 2 ( atom3) has 1 elements 52: Group 3 ( atoms12) has 2 elements 52: Group 4 ( atoms23) has 2 elements 52: Group 5 ( atoms123) has 3 elements 52: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' 52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (3 ms) 52: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements 52: Group 2 ( atom3) has 1 elements 52: Group 3 ( atoms12) has 2 elements 52: Group 4 ( atoms23) has 2 elements 52: Group 5 ( atoms123) has 3 elements 52: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 2: 'atom3' 52: Selected 3: 'atoms12' 52: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (0 ms) 52: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements 52: Group 2 ( atom3) has 1 elements 52: Group 3 ( atoms12) has 2 elements 52: Group 4 ( atoms23) has 2 elements 52: Group 5 ( atoms123) has 3 elements 52: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' 52: [ OK ] MindistTest.mindistDoesNotPickUpContacts (0 ms) 52: [ RUN ] MindistTest.mindistPicksUpContacts 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements 52: Group 2 ( atom3) has 1 elements 52: Group 3 ( atoms12) has 2 elements 52: Group 4 ( atoms23) has 2 elements 52: Group 5 ( atoms123) has 3 elements 52: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' 52: [ OK ] MindistTest.mindistPicksUpContacts (0 ms) 52: [ RUN ] MindistTest.ngWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements 52: Group 2 ( atom3) has 1 elements 52: Group 3 ( atoms12) has 2 elements 52: Group 4 ( atoms23) has 2 elements 52: Group 5 ( atoms123) has 3 elements 52: Select a group: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' 52: Selected 2: 'atom3' 52: [ OK ] MindistTest.ngWorks (0 ms) 52: [ RUN ] MindistTest.groupWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements 52: Group 2 ( atom3) has 1 elements 52: Group 3 ( atoms12) has 2 elements 52: Group 4 ( atoms23) has 2 elements 52: Group 5 ( atoms123) has 3 elements 52: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' 52: [ OK ] MindistTest.groupWorks (0 ms) 52: [ RUN ] MindistTest.maxDistWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements 52: Group 2 ( atom3) has 1 elements 52: Group 3 ( atoms12) has 2 elements 52: Group 4 ( atoms23) has 2 elements 52: Group 5 ( atoms123) has 3 elements 52: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 2: 'atom3' 52: Selected 3: 'atoms12' 52: [ OK ] MindistTest.maxDistWorks (0 ms) 52: [ RUN ] MindistTest.noPbcWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements 52: Group 2 ( atom3) has 1 elements 52: Group 3 ( atoms12) has 2 elements 52: Group 4 ( atoms23) has 2 elements 52: Group 5 ( atoms123) has 3 elements 52: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' 52: [ OK ] MindistTest.noPbcWorks (0 ms) 52: [ RUN ] MindistTest.resPerTimeWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements 52: Group 2 ( atom3) has 1 elements 52: Group 3 ( atoms12) has 2 elements 52: Group 4 ( atoms23) has 2 elements 52: Group 5 ( atoms123) has 3 elements 52: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' 52: [ OK ] MindistTest.resPerTimeWorks (0 ms) 52: [ RUN ] MindistTest.matrixWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements 52: Group 2 ( atom3) has 1 elements 52: Group 3 ( atoms12) has 2 elements 52: Group 4 ( atoms23) has 2 elements 52: Group 5 ( atoms123) has 3 elements 52: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 5: 'atoms123' 52: Special case: making distance matrix between all atoms in group atoms123 52: [ OK ] MindistTest.matrixWorks (0 ms) 52: [----------] 10 tests from MindistTest (10 ms total) 52: 52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: trr version: GMX_trn_file (single precision) 52: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 52: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 52: Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 52: WARNING: If there are molecules in the input trajectory file 52: that are broken across periodic boundaries, they 52: cannot be made whole (or treated as whole) without 52: you providing a run input file. 52: 52: Reading frame 1 time 1.000 Last frame 1 time 1.000 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed 52: based on residue and atom names, since they could not be 52: definitively assigned from the information in your input 52: files. These guessed numbers might deviate from the mass 52: and radius of the atom type. Please check the output 52: files if necessary. Note, that this functionality may 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 52: WARNING: If there are molecules in the input trajectory file 52: that are broken across periodic boundaries, they 52: cannot be made whole (or treated as whole) without 52: you providing a run input file. 52: 52: Reading frame 1 time 1.000 Last frame 1 time 1.000 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed 52: based on residue and atom names, since they could not be 52: definitively assigned from the information in your input 52: files. These guessed numbers might deviate from the mass 52: and radius of the atom type. Please check the output 52: files if necessary. Note, that this functionality may 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 52: Reading frame 0 time 0.000 52: WARNING: If there are molecules in the input trajectory file 52: that are broken across periodic boundaries, they 52: cannot be made whole (or treated as whole) without 52: you providing a run input file. 52: 52: Reading frame 1 time 1.000 Last frame 1 time 1.000 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed 52: based on residue and atom names, since they could not be 52: definitively assigned from the information in your input 52: files. These guessed numbers might deviate from the mass 52: and radius of the atom type. Please check the output 52: files if necessary. Note, that this functionality may 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 52: WARNING: If there are molecules in the input trajectory file 52: that are broken across periodic boundaries, they 52: cannot be made whole (or treated as whole) without 52: you providing a run input file. 52: 52: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 52: Reading frame 1 time 1.000 Last frame 1 time 1.000 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed 52: based on residue and atom names, since they could not be 52: definitively assigned from the information in your input 52: files. These guessed numbers might deviate from the mass 52: and radius of the atom type. Please check the output 52: files if necessary. Note, that this functionality may 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 52: WARNING: If there are molecules in the input trajectory file 52: that are broken across periodic boundaries, they 52: cannot be made whole (or treated as whole) without 52: you providing a run input file. 52: 52: Reading frame 1 time 1.000 Last frame 1 time 1.000 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed 52: based on residue and atom names, since they could not be 52: definitively assigned from the information in your input 52: files. These guessed numbers might deviate from the mass 52: and radius of the atom type. Please check the output 52: files if necessary. Note, that this functionality may 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 52: WARNING: If there are molecules in the input trajectory file 52: that are broken across periodic boundaries, they 52: cannot be made whole (or treated as whole) without 52: you providing a run input file. 52: 52: Reading frame 1 time 1.000 Last frame 1 time 1.000 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed 52: based on residue and atom names, since they could not be 52: definitively assigned from the information in your input 52: files. These guessed numbers might deviate from the mass 52: and radius of the atom type. Please check the output 52: files if necessary. Note, that this functionality may 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) 52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (16 ms total) 52: 52: [----------] Global test environment tear-down 52: [==========] 31 tests from 4 test suites ran. (741 ms total) 52: [ PASSED ] 31 tests. 52/92 Test #52: GmxAnaTest ................................ Passed 0.76 sec test 53 Start 53: GmxPreprocessTests 53: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/gmxpreprocess-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/GmxPreprocessTests.xml" 53: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests 53: Test timeout computed to be: 1920 53: [==========] Running 260 tests from 16 test suites. 53: [----------] Global test environment set-up. 53: [----------] 1 test from ConvertInteractionsTest 53: [ RUN ] ConvertInteractionsTest.DoingNothingWorks 53: [ OK ] ConvertInteractionsTest.DoingNothingWorks (0 ms) 53: [----------] 1 test from ConvertInteractionsTest (0 ms total) 53: 53: [----------] 4 tests from GenconfTest 53: [ RUN ] GenconfTest.nbox_Works 53: [ OK ] GenconfTest.nbox_Works (0 ms) 53: [ RUN ] GenconfTest.nbox_norenumber_Works 53: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 53: [ RUN ] GenconfTest.nbox_dist_Works 53: [ OK ] GenconfTest.nbox_dist_Works (0 ms) 53: [ RUN ] GenconfTest.nbox_rot_Works 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: [ OK ] GenconfTest.nbox_rot_Works (0 ms) 53: [----------] 4 tests from GenconfTest (2 ms total) 53: 53: [----------] 2 tests from GenionTest 53: [ RUN ] GenionTest.HighConcentrationIonPlacement 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_input.mdp]: 53: rlist is equal to rvdw and/or rcoulomb: there is no explicit Verlet 53: buffer. The cluster pair list does have a buffering effect, but choosing 53: a larger rlist might be necessary for good energy conservation. 53: 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_input.mdp]: 53: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 53: < 0 53: 53: 53: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: Generating 1-4 interactions: fudge = 0.5 53: Number of degrees of freedom in T-Coupling group rest is 1308.00 53: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 53: 53: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_input.mdp]: 53: You are using a plain Coulomb cut-off, which might produce artifacts. 53: You might want to consider using PME electrostatics. 53: 53: 53: 53: There were 4 NOTEs 53: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 53: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 53: Group 0 ( System) has 653 elements 53: Group 1 ( Water) has 648 elements 53: Group 2 ( SOL) has 648 elements 53: Group 3 ( non-Water) has 5 elements 53: Group 4 ( Other) has 5 elements 53: Group 5 ( METH) has 5 elements 53: Select a group: Number of (3-atomic) solvent molecules: 216 53: Using random seed 1997. 53: Replacing solvent molecule 56 (atom 168) with NA 53: Replacing solvent molecule 120 (atom 360) with NA 53: Replacing solvent molecule 182 (atom 546) with NA 53: Replacing solvent molecule 71 (atom 213) with NA 53: Replacing solvent molecule 189 (atom 567) with CL 53: Replacing solvent molecule 54 (atom 162) with CL 53: Replacing solvent molecule 155 (atom 465) with CL 53: Replacing solvent molecule 99 (atom 297) with CL 53: 53: Setting the LD random seed to -38543746 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: 53: Generated 331705 of the 331705 1-4 parameter combinations 53: 53: Excluding 2 bonded neighbours molecule type 'SOL' 53: 53: Excluding 3 bonded neighbours molecule type 'methane' 53: 53: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216_with_methane.gro' 53: Analysing residue names: 53: There are: 216 Water residues 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: This run will generate roughly 0 Mb of data 53: Will try to add 4 NA ions and 4 CL ions. 53: Select a continuous group of solvent molecules 53: Selected 1: 'Water' 53: [ OK ] GenionTest.HighConcentrationIonPlacement (224 ms) 53: [ RUN ] GenionTest.NoIonPlacement 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: 53: rlist is equal to rvdw and/or rcoulomb: there is no explicit Verlet 53: buffer. The cluster pair list does have a buffering effect, but choosing 53: a larger rlist might be necessary for good energy conservation. 53: 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: 53: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 53: < 0 53: 53: 53: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: Generating 1-4 interactions: fudge = 0.5 53: Number of degrees of freedom in T-Coupling group rest is 1308.00 53: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 53: 53: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: 53: You are using a plain Coulomb cut-off, which might produce artifacts. 53: You might want to consider using PME electrostatics. 53: 53: 53: 53: There were 4 NOTEs 53: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 53: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 53: No ions to add, will just copy input configuration. 53: Setting the LD random seed to 1289740223 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: 53: Generated 331705 of the 331705 1-4 parameter combinations 53: 53: Excluding 2 bonded neighbours molecule type 'SOL' 53: 53: Excluding 3 bonded neighbours molecule type 'methane' 53: 53: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216_with_methane.gro' 53: Analysing residue names: 53: There are: 216 Water residues 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] GenionTest.NoIonPlacement (205 ms) 53: [----------] 2 tests from GenionTest (429 ms total) 53: 53: [----------] 1 test from GenRestrTest 53: [ RUN ] GenRestrTest.SimpleRestraintsGenerated 53: 53: Reading structure file 53: Group 0 ( System) has 156 elements 53: Group 1 ( Protein) has 156 elements 53: Group 2 ( Protein-H) has 75 elements 53: Group 3 ( C-alpha) has 10 elements 53: Group 4 ( Backbone) has 30 elements 53: Group 5 ( MainChain) has 40 elements 53: Group 6 ( MainChain+Cb) has 49 elements 53: Group 7 ( MainChain+H) has 52 elements 53: Group 8 ( SideChain) has 104 elements 53: Group 9 ( SideChain-H) has 35 elements 53: Select a group: Select group to position restrain 53: Selected 3: 'C-alpha' 53: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) 53: [----------] 1 test from GenRestrTest (1 ms total) 53: 53: [----------] 9 tests from PreprocessingAtomTypesTest 53: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate 53: [ OK ] PreprocessingAtomTypesTest.EmptyOnCreate (0 ms) 53: [ RUN ] PreprocessingAtomTypesTest.IndexOutOfRangeInvalid 53: [ OK ] PreprocessingAtomTypesTest.IndexOutOfRangeInvalid (0 ms) 53: [ RUN ] PreprocessingAtomTypesTest.AddTypeWorks 53: [ OK ] PreprocessingAtomTypesTest.AddTypeWorks (0 ms) 53: [ RUN ] PreprocessingAtomTypesTest.AddMultipleTypesWorks 53: [ OK ] PreprocessingAtomTypesTest.AddMultipleTypesWorks (0 ms) 53: [ RUN ] PreprocessingAtomTypesTest.CannotAddDuplicateEntry 53: [ OK ] PreprocessingAtomTypesTest.CannotAddDuplicateEntry (0 ms) 53: [ RUN ] PreprocessingAtomTypesTest.CorrectNameFound 53: [ OK ] PreprocessingAtomTypesTest.CorrectNameFound (0 ms) 53: [ RUN ] PreprocessingAtomTypesTest.WrongNameNotFound 53: [ OK ] PreprocessingAtomTypesTest.WrongNameNotFound (0 ms) 53: [ RUN ] PreprocessingAtomTypesTest.CorrectNameFromTypeNumber 53: [ OK ] PreprocessingAtomTypesTest.CorrectNameFromTypeNumber (0 ms) 53: [ RUN ] PreprocessingAtomTypesTest.NoNameFromIncorrectTypeNumber 53: [ OK ] PreprocessingAtomTypesTest.NoNameFromIncorrectTypeNumber (0 ms) 53: [----------] 9 tests from PreprocessingAtomTypesTest (0 ms total) 53: 53: [----------] 10 tests from PreprocessingBondAtomTypeTest 53: [ RUN ] PreprocessingBondAtomTypeTest.EmptyOnCreate 53: [ OK ] PreprocessingBondAtomTypeTest.EmptyOnCreate (0 ms) 53: [ RUN ] PreprocessingBondAtomTypeTest.IndexOutOfRangeInvalid 53: [ OK ] PreprocessingBondAtomTypeTest.IndexOutOfRangeInvalid (0 ms) 53: [ RUN ] PreprocessingBondAtomTypeTest.AddTypeWorks 53: [ OK ] PreprocessingBondAtomTypeTest.AddTypeWorks (0 ms) 53: [ RUN ] PreprocessingBondAtomTypeTest.AddMultipleTypesWorks 53: [ OK ] PreprocessingBondAtomTypeTest.AddMultipleTypesWorks (0 ms) 53: [ RUN ] PreprocessingBondAtomTypeTest.CannotAddDuplicateEntry 53: [ OK ] PreprocessingBondAtomTypeTest.CannotAddDuplicateEntry (0 ms) 53: [ RUN ] PreprocessingBondAtomTypeTest.ReturnsCorrectIndexOnDuplicateType 53: [ OK ] PreprocessingBondAtomTypeTest.ReturnsCorrectIndexOnDuplicateType (0 ms) 53: [ RUN ] PreprocessingBondAtomTypeTest.CorrectNameFound 53: [ OK ] PreprocessingBondAtomTypeTest.CorrectNameFound (0 ms) 53: [ RUN ] PreprocessingBondAtomTypeTest.WrongNameNotFound 53: [ OK ] PreprocessingBondAtomTypeTest.WrongNameNotFound (0 ms) 53: [ RUN ] PreprocessingBondAtomTypeTest.CorrectNameFromTypeNumber 53: [ OK ] PreprocessingBondAtomTypeTest.CorrectNameFromTypeNumber (0 ms) 53: [ RUN ] PreprocessingBondAtomTypeTest.NoNameFromIncorrectTypeNumber 53: [ OK ] PreprocessingBondAtomTypeTest.NoNameFromIncorrectTypeNumber (0 ms) 53: [----------] 10 tests from PreprocessingBondAtomTypeTest (0 ms total) 53: 53: [----------] 3 tests from GromppDirectiveTest 53: [ RUN ] GromppDirectiveTest.edgeCaseAtomTypeNames 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 53: 53: NOTE 1 [file directives.top, line 59]: 53: In moleculetype 'A' 2 atoms are not bound by a potential or constraint to 53: any other atom in the same moleculetype. Although technically this might 53: not cause issues in a simulation, this often means that the user forgot 53: to add a bond/potential/constraint or put multiple molecules in the same 53: moleculetype definition by mistake. Run with -v to get information for 53: each atom. 53: 53: Number of degrees of freedom in T-Coupling group rest is 9.00 53: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.mdp]: 53: NVE simulation: will use the initial temperature of 300.000 K for 53: determining the Verlet buffer size 53: 53: 53: There were 2 NOTEs 53: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 53: Setting the LD random seed to -1344360514 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: 53: Generated 10 of the 10 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -536893953 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 53: 53: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 53: 53: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 53: 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (3 ms) 53: [ RUN ] GromppDirectiveTest.NoteOnDihedralNotSumToZero 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 53: 53: NOTE 1 [file directives.top, line 59]: 53: 1 dihedrals with function type 3 (Ryckaert-Bellemans or Fourier) have 53: coefficients that do not sum to zero. This does not affect the simulation 53: and can be ignored, unless you are comparing potential energy values with 53: other force field ports and/or MD software. 53: First such dihedral in molecule A, involving atoms 0 2 1 3 53: 53: 53: NOTE 2 [file directives.top, line 59]: 53: In moleculetype 'A' 2 atoms are not bound by a potential or constraint to 53: any other atom in the same moleculetype. Although technically this might 53: not cause issues in a simulation, this often means that the user forgot 53: to add a bond/potential/constraint or put multiple molecules in the same 53: moleculetype definition by mistake. Run with -v to get information for 53: each atom. 53: 53: Number of degrees of freedom in T-Coupling group rest is 9.00 53: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 53: 53: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_NoteOnDihedralNotSumToZero_directives.mdp]: 53: NVE simulation: will use the initial temperature of 300.000 K for 53: determining the Verlet buffer size 53: 53: 53: There were 3 NOTEs 53: Setting the LD random seed to -549520197 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: 53: Generated 10 of the 10 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -1619271810 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 53: 53: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 53: 53: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 53: 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (2 ms) 53: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy 53: Setting the LD random seed to 2147475447 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: 53: Generated 10 of the 10 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to 2145386462 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 53: 53: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 53: 53: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 53: 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (6 ms) 53: [----------] 3 tests from GromppDirectiveTest (12 ms total) 53: 53: [----------] 6 tests from InsertMoleculesTest 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration 53: Reading solute configuration 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Using random seed 1997 53: Try 1 success (now 8 atoms)! 53: 53: Added 1 molecules (out of 1 requested) 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 53: 53: Output configuration contains 8 atoms in 4 residues 53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (1 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Using random seed 1997 53: Try 1 success (now 2 atoms)! 53: Try 2 success (now 4 atoms)! 53: Try 3 success (now 6 atoms)! 53: Try 4 success (now 8 atoms)! 53: Try 5 success (now 10 atoms)! 53: 53: Added 5 molecules (out of 5 requested) 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 53: 53: Output configuration contains 10 atoms in 10 residues 53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (1 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Using random seed 1997 53: Try 1 success (now 2 atoms)! 53: Try 2 success (now 4 atoms)! 53: Try 3 success (now 6 atoms)! 53: Try 4 success (now 8 atoms)! 53: Try 5 success (now 10 atoms)! 53: 53: Added 5 molecules (out of 5 requested) 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBoxConcentration_out.gro 53: 53: Output configuration contains 10 atoms in 10 residues 53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration (1 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 53: Reading solute configuration 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Using random seed 1997 53: Try 1 success (now 8 atoms)! 53: Try 2 success (now 10 atoms)! 53: 53: Added 2 molecules (out of 2 requested) 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 53: 53: Output configuration contains 10 atoms in 4 residues 53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (1 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 53: Reading solute configuration 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Using random seed 1997 53: Try 1 success (now 650 atoms)! 53: Try 2 success (now 652 atoms)! 53: Try 3 success (now 654 atoms)! 53: Try 4 success (now 656 atoms)! 53: 53: Added 4 molecules (out of 4 requested) 53: Replaced 8 residues (24 atoms) 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 53: 53: Output configuration contains 632 atoms in 212 residues 53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (3 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Using random seed 1997 53: Read 4 positions from file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_5.dat 53: 53: Try 1 success (now 2 atoms)! 53: Try 2 success (now 4 atoms)! 53: Try 3 Try 4 Try 5 Try 6 Try 7 Try 8 Try 9 Try 10 Try 11 Try 12 skipped position (0.990, 2.010, 3.000) 53: Try 13 success (now 6 atoms)! 53: 53: Added 3 molecules (out of 4 requested) 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 53: 53: Output configuration contains 6 atoms in 3 residues 53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) 53: [----------] 6 tests from InsertMoleculesTest (9 ms total) 53: 53: [----------] 3 tests from MassRepartitioning 53: [ RUN ] MassRepartitioning.ValidCaseWorks 53: The smallest mass in the system is 2, setting the minimum mass to 6 53: [ OK ] MassRepartitioning.ValidCaseWorks (0 ms) 53: [ RUN ] MassRepartitioning.UnboundGivesWarning 53: 53: WARNING 1 [file unknown]: 53: The are 1 atoms that have a mass below the mass repartitioning limit but 53: are not bound. These masses cannot be repartitioned. 53: 53: The smallest mass in the system is 2, setting the minimum mass to 6 53: [ OK ] MassRepartitioning.UnboundGivesWarning (0 ms) 53: [ RUN ] MassRepartitioning.LightPartnerGivesError 53: 53: ERROR 1 [file unknown]: 53: Light atoms are bound to at least one atom that has a too low mass for 53: repartitioning 53: 53: The smallest mass in the system is 2, setting the minimum mass to 6 53: [ OK ] MassRepartitioning.LightPartnerGivesError (0 ms) 53: [----------] 3 tests from MassRepartitioning (0 ms total) 53: 53: [----------] 35 tests from GetIrTest 53: [ RUN ] GetIrTest.HandlesDifferentKindsOfMdpLines 53: Ignoring obsolete mdp entry 'title' 53: Replacing old mdp entry 'xtc_grps' by 'compressed-x-grps' 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_HandlesDifferentKindsOfMdpLines_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (2 ms) 53: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals 53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (3 ms) 53: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) 53: [ RUN ] GetIrTest.RejectsValueWithoutKey 53: [ OK ] GetIrTest.RejectsValueWithoutKey (3 ms) 53: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue 53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (4 ms) 53: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (1 ms) 53: [ RUN ] GetIrTest.AcceptsEmptyLines 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.AcceptsEmptyLines (1 ms) 53: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: 53: With MTS, nstcalcenergy = 5 should be a multiple of mts-factor = 2 53: 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.MtsCheckNstcalcenergy (1 ms) 53: [ RUN ] GetIrTest.MtsCheckNstenergy 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: 53: With MTS, nstenergy = 5 should be a multiple of mts-factor = 2 53: 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: 53: Setting nstcalcenergy (100) equal to nstenergy (5) 53: 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.MtsCheckNstenergy (1 ms) 53: [ RUN ] GetIrTest.MtsCheckNstpcouple 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: 53: Pressure coupling incorrect number of values (I need exactly 1) 53: 53: 53: ERROR 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: 53: Pressure coupling incorrect number of values (I need exactly 1) 53: 53: 53: ERROR 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp]: 53: With multiple time stepping, nstpcouple should be a multiple of 53: mts-factor 53: 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: 53: ERROR 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp]: 53: The Berendsen barostat does not generate any strictly correct ensemble, 53: and should not be used for new production simulations (in our opinion). 53: We recommend using the C-rescale barostat instead. 53: 53: 53: ERROR 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp]: 53: compressibility must be > 0 when using pressure coupling Berendsen 53: 53: 53: [ OK ] GetIrTest.MtsCheckNstpcouple (1 ms) 53: [ RUN ] GetIrTest.MtsCheckNstdhdl 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: 53: With MTS, nstdhdl = 5 should be a multiple of mts-factor = 2 53: 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: 53: Setting nstcalcenergy (100) equal to nstdhdl (5) 53: 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: 53: ERROR 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: 53: Lambda state must be set, either with init-lambda-state or with 53: init-lambda 53: 53: [ OK ] GetIrTest.MtsCheckNstdhdl (1 ms) 53: [ RUN ] GetIrTest.MtsCheckSDNotSupported 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckSDNotSupported_input.mdp]: 53: Multiple time stepping is only supported with integrator md 53: 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckSDNotSupported_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.MtsCheckSDNotSupported (1 ms) 53: [ RUN ] GetIrTest.AcceptsElectricField 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricField_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.AcceptsElectricField (1 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) 53: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys 53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (2 ms) 53: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) 53: [ RUN ] GetIrTest.RejectsImplicitSolventYes 53: [ OK ] GetIrTest.RejectsImplicitSolventYes (4 ms) 53: [ RUN ] GetIrTest.AcceptsMimic 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.AcceptsMimic (1 ms) 53: [ RUN ] GetIrTest.AcceptsTransformationCoord 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: 53: pull-coord2 has a non-zero force constant and is also referenced in 53: pull-coord1-expression. Make sure that this is intended. In most use 53: cases, the pull coordinates referenced by a transformation coordinate 53: should have their force constant set to zero. 53: 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.AcceptsTransformationCoord (1 ms) 53: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: 53: pull-coord1 cannot have type 'constraint' and geometry 'transformation' 53: 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (1 ms) 53: [ RUN ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp, line 10]: 53: pull-coord2 can not use pull-coord1 in the transformation since this is a 53: constraint 53: 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (1 ms) 53: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: 53: pull-coord1-dx cannot be set to zero for pull coordinate of geometry 53: 'transformation' 53: 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (1 ms) 53: [ RUN ] GetIrTest.MissingTransformationCoordExpression 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]: 53: pull-coord1-expression not set for pull coordinate of geometry 53: 'transformation' 53: 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep 53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep 53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: 53: With init-lambda = 0 and delta_lambda = 1e-05 and no explicit input, 53: coul-lambdas and vdw-lambdas will be greater than 1 after step 100000 of 53: in total 100001 steps. This is not compatible with using soft-core 53: potentials. 53: 53: 53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: 53: With init-lambda = 1 and delta_lambda = -1e-05, the lambda components 53: won't change anymore after step 100000 until the end of the simulation 53: after 100001 steps. 53: 53: 53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta_input.mdp]: 53: With init-lambda = 1 and delta_lambda = -1e-05, the lambda components 53: won't change anymore after step 100000 until the end of the simulation 53: after 100001 steps. 53: 53: 53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]: 53: With init-lambda-state = 0 and delta_lambda = 1e-05, the lambda 53: components won't change anymore after step 100000 until the end of the 53: simulation after 100001 steps. 53: 53: 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: 53: With init-lambda-state = 2 and delta_lambda = -1e-05, the lambda 53: components won't change anymore after step 100000 until the end of the 53: simulation after 100001 steps. 53: 53: 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) 53: [----------] 35 tests from GetIrTest (61 ms total) 53: 53: [----------] 6 tests from SolvateTest 53: [ RUN ] SolvateTest.cs_box_Works 53: Reading solvent configuration 53: 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Generating solvent configuration 53: Will generate new solvent configuration of 1x1x1 boxes 53: Solvent box contains 270 atoms in 90 residues 53: Removed 129 solvent atoms due to solvent-solvent overlap 53: Sorting configuration 53: Found 1 molecule type: 53: SOL ( 3 atoms): 47 residues 53: Generated solvent containing 141 atoms in 47 residues 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_box_Works_out.gro 53: 53: Output configuration contains 141 atoms in 47 residues 53: Volume : 1.331 (nm^3) 53: Density : 1056.36 (g/l) 53: Number of solvent molecules: 47 53: 53: [ OK ] SolvateTest.cs_box_Works (2 ms) 53: [ RUN ] SolvateTest.cs_cp_Works 53: Reading solute configuration 53: Reading solvent configuration 53: 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Generating solvent configuration 53: Will generate new solvent configuration of 2x2x2 boxes 53: Solvent box contains 3660 atoms in 1220 residues 53: Removed 987 solvent atoms due to solvent-solvent overlap 53: Removed 15 solvent atoms due to solute-solvent overlap 53: Sorting configuration 53: Found 1 molecule type: 53: SOL ( 3 atoms): 886 residues 53: Generated solvent containing 2658 atoms in 886 residues 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_Works_out.gro 53: 53: Output configuration contains 2664 atoms in 888 residues 53: Volume : 27.2709 (nm^3) 53: Density : 974.777 (g/l) 53: Number of solvent molecules: 886 53: 53: [ OK ] SolvateTest.cs_cp_Works (12 ms) 53: [ RUN ] SolvateTest.cs_cp_p_Works 53: Reading solute configuration 53: Reading solvent configuration 53: 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Generating solvent configuration 53: Will generate new solvent configuration of 2x2x2 boxes 53: Solvent box contains 3660 atoms in 1220 residues 53: Removed 987 solvent atoms due to solvent-solvent overlap 53: Removed 15 solvent atoms due to solute-solvent overlap 53: Sorting configuration 53: Found 1 molecule type: 53: SOL ( 3 atoms): 886 residues 53: Generated solvent containing 2658 atoms in 886 residues 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_out.gro 53: 53: Output configuration contains 2664 atoms in 888 residues 53: Volume : 27.2709 (nm^3) 53: Density : 974.777 (g/l) 53: Number of solvent molecules: 886 53: 53: Processing topology 53: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) 53: [ OK ] SolvateTest.cs_cp_p_Works (12 ms) 53: [ RUN ] SolvateTest.shell_Works 53: Reading solute configuration 53: Reading solvent configuration 53: 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Generating solvent configuration 53: Will generate new solvent configuration of 2x2x2 boxes 53: Solvent box contains 3660 atoms in 1220 residues 53: Removed 987 solvent atoms due to solvent-solvent overlap 53: Removed 1902 solvent atoms more than 1.000000 nm from solute. 53: Removed 15 solvent atoms due to solute-solvent overlap 53: Sorting configuration 53: Found 1 molecule type: 53: SOL ( 3 atoms): 252 residues 53: Generated solvent containing 756 atoms in 252 residues 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_shell_Works_out.gro 53: 53: Output configuration contains 762 atoms in 254 residues 53: Volume : 27.2709 (nm^3) 53: Density : 279.3 (g/l) 53: Number of solvent molecules: 252 53: 53: [ OK ] SolvateTest.shell_Works (7 ms) 53: [ RUN ] SolvateTest.update_Topology_Works 53: Reading solute configuration 53: Reading solvent configuration 53: 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Generating solvent configuration 53: Will generate new solvent configuration of 3x3x3 boxes 53: Solvent box contains 14952 atoms in 4984 residues 53: Removed 2787 solvent atoms due to solvent-solvent overlap 53: Removed 30 solvent atoms due to solute-solvent overlap 53: Sorting configuration 53: Found 2 different molecule types: 53: HOH ( 3 atoms): 1876 residues 53: SOL ( 3 atoms): 2169 residues 53: Generated solvent containing 0 atoms in 0 residues 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_out.gro 53: 53: Output configuration contains 12141 atoms in 4047 residues 53: Volume : 125 (nm^3) 53: Density : 968.963 (g/l) 53: Number of solvent molecules: 4045 53: 53: Processing topology 53: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 53: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 53: [ OK ] SolvateTest.update_Topology_Works (50 ms) 53: [ RUN ] SolvateTest.cs_pdb_big_box_Works 53: Reading solvent configuration 53: 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Generating solvent configuration 53: Will generate new solvent configuration of 2x2x2 boxes 53: Solvent box contains 1218 atoms in 406 residues 53: Removed 555 solvent atoms due to solvent-solvent overlap 53: Sorting configuration 53: Found 1 molecule type: 53: SOL ( 3 atoms): 221 residues 53: Generated solvent containing 663 atoms in 221 residues 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_pdb_big_box_Works_out.gro 53: 53: Output configuration contains 663 atoms in 221 residues 53: Volume : 8 (nm^3) 53: Density : 826.409 (g/l) 53: Number of solvent molecules: 221 53: 53: [ OK ] SolvateTest.cs_pdb_big_box_Works (4 ms) 53: [----------] 6 tests from SolvateTest (89 ms total) 53: 53: [----------] 1 test from TopDirTests 53: [ RUN ] TopDirTests.NamesArrayHasCorrectSize 53: [ OK ] TopDirTests.NamesArrayHasCorrectSize (0 ms) 53: [----------] 1 test from TopDirTests (0 ms total) 53: 53: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Bond 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Bond (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/G96Bond 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/G96Bond (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Morse 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Morse (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Cubic_Bonds 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Cubic_Bonds (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Connect_Bonds 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Connect_Bonds (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Harmonic_Pot_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Harmonic_Pot_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/FENE_Bonds 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/FENE_Bonds (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Bonds 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Bonds (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Bonds_NC 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Bonds_NC (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Restraint_Pot_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Restraint_Pot_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Angle 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Angle (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/G96Angle 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/G96Angle (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Restr__Angles 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Restr__Angles (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Lin__Angle 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Lin__Angle (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Bond_Cross 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Bond_Cross (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/BA_Cross 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/BA_Cross (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/U_B 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/U_B (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Quartic_Angles 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Quartic_Angles (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Angles 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Angles (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Proper_Dih_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Proper_Dih_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Ryckaert_Bell_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Ryckaert_Bell_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Restr__Dih_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Restr__Dih_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/CBT_Dih_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/CBT_Dih_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Fourier_Dih_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Fourier_Dih_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Improper_Dih_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Improper_Dih_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Per__Imp__Dih_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Per__Imp__Dih_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Dih_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Dih_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/CMAP_Dih_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/CMAP_Dih_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_3_Pol_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_3_Pol_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_4_Pol_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_4_Pol_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_Polariz_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_Polariz_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Nonpolar_Sol_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Nonpolar_Sol_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ_14 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ_14 (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coulomb_14 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coulomb_14 (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJC_14_q 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJC_14_q (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJC_Pairs_NB 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJC_Pairs_NB (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ__SR_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ__SR_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Buck_ham__SR_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Buck_ham__SR_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/B_ham 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/B_ham (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Disper__corr_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Disper__corr_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coulomb__SR_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coulomb__SR_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coul 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coul (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/RF_excl_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/RF_excl_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coul__recip_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coul__recip_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ_recip_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ_recip_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/DPD 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/DPD (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Polarization 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Polarization (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Water_Pol_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Water_Pol_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Thole_Pol_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Thole_Pol_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Anharm__Pol_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Anharm__Pol_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Position_Rest_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Position_Rest_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Flat_b__P_R_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Flat_b__P_R_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dis__Rest_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dis__Rest_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/D_R_Viol___nm_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/D_R_Viol___nm_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Orient__Rest_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Orient__Rest_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Ori__R__RMSD 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Ori__R__RMSD (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Angle_Rest_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Angle_Rest_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Angle_Rest__Z 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Angle_Rest__Z (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dih__Rest_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dih__Rest_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dih__Rest__Vi_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dih__Rest__Vi_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Constraint 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Constraint (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Constr__No_Co_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Constr__No_Co_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Settle 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Settle (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_1 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_1 (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_2 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_2 (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virt__site_2fd 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virt__site_2fd (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_3 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_3 (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virt__site_3fd 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virt__site_3fd (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__site_3fad 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__site_3fad (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__site_3out 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__site_3out (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virt__site_4fd 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virt__site_4fd (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__site_4fdn 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__site_4fdn (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_N 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_N (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/COM_Pull_En_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/COM_Pull_En_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dens__fitting 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dens__fitting (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Quantum_En_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Quantum_En_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/NN_Potential 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/NN_Potential (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Potential 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Potential (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Kinetic_En_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Kinetic_En_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Total_Energy 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Total_Energy (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Conserved_En_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Conserved_En_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Temperature 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Temperature (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__Temp_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__Temp_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Pres__DC 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Pres__DC (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Pressure 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Pressure (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dH_dl_constr_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dH_dl_constr_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVremain_dl 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVremain_dl (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dEkin_dl 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dEkin_dl (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVcoul_dl 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVcoul_dl (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVvdw_dl 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVvdw_dl (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl (0 ms) 53: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (1 ms total) 53: 53: [----------] 45 tests from SinglePeptideFragments/EditconfTest 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 53: 53: Select a group for output: 53: Group 0 ( two_residues) has 23 elements 53: There is one group in the index 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 53: 53: Select a group for output: 53: Group 0 ( two_residues) has 23 elements 53: There is one group in the index 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 53: 53: Select a group for output: 53: Group 0 ( two_residues) has 23 elements 53: There is one group in the index 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 53: 53: Select a group for output: 53: Group 0 ( two_residues) has 23 elements 53: There is one group in the index 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 53: 53: Select a group for output: 53: Group 0 ( two_residues) has 23 elements 53: There is one group in the index 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 53: 53: Select a group for output: 53: Group 0 ( two_residues) has 23 elements 53: There is one group in the index 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 53: 53: Select a group for output: 53: Group 0 ( two_residues) has 23 elements 53: There is one group in the index 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 53: 53: Select a group for output: 53: Group 0 ( two_residues) has 23 elements 53: There is one group in the index 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 53: 53: Select a group for output: 53: Group 0 ( two_residues) has 23 elements 53: There is one group in the index 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: shift : -0.814 1.104 2.657 (nm) 53: new center : 3.002 2.736 2.852 (nm) 53: new box vectors : 6.004 5.472 5.704 (nm) 53: new box angles : 90.00 90.00 90.00 (degrees) 53: new box volume : 187.42 (nm^3) 53: 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: shift : -0.814 1.104 2.657 (nm) 53: new center : 3.002 2.736 2.852 (nm) 53: new box vectors : 6.004 5.472 5.704 (nm) 53: new box angles : 90.00 90.00 90.00 (degrees) 53: new box volume : 187.42 (nm^3) 53: 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: shift : -0.814 1.104 2.657 (nm) 53: new center : 3.002 2.736 2.852 (nm) 53: new box vectors : 6.004 5.472 5.704 (nm) 53: new box angles : 90.00 90.00 90.00 (degrees) 53: new box volume : 187.42 (nm^3) 53: 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: shift : -0.814 1.104 2.657 (nm) 53: new center : 3.002 2.736 2.852 (nm) 53: new box vectors : 6.004 5.472 5.704 (nm) 53: new box angles : 90.00 90.00 90.00 (degrees) 53: new box volume : 187.40 (nm^3) 53: 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: shift : -0.814 1.104 2.657 (nm) 53: new center : 3.002 2.736 2.852 (nm) 53: new box vectors : 6.004 5.472 5.704 (nm) 53: new box angles : 90.00 90.00 90.00 (degrees) 53: new box volume : 187.40 (nm^3) 53: 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: shift : -0.814 1.104 2.657 (nm) 53: new center : 3.002 2.736 2.852 (nm) 53: new box vectors : 6.004 5.472 5.704 (nm) 53: new box angles : 90.00 90.00 90.00 (degrees) 53: new box volume : 187.40 (nm^3) 53: 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: shift : -0.814 1.104 2.657 (nm) 53: new center : 3.002 2.736 2.852 (nm) 53: new box vectors : 6.004 5.472 5.704 (nm) 53: new box angles : 90.00 90.00 90.00 (degrees) 53: new box volume : 187.40 (nm^3) 53: 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: shift : -0.814 1.104 2.657 (nm) 53: new center : 3.002 2.736 2.852 (nm) 53: new box vectors : 6.004 5.472 5.704 (nm) 53: new box angles : 90.00 90.00 90.00 (degrees) 53: new box volume : 187.40 (nm^3) 53: 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: shift : -0.814 1.104 2.657 (nm) 53: new center : 3.002 2.736 2.852 (nm) 53: new box vectors : 6.004 5.472 5.704 (nm) 53: new box angles : 90.00 90.00 90.00 (degrees) 53: new box volume : 187.40 (nm^3) 53: 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: new center : 3.816 1.632 0.195 (nm) 53: new box vectors : 5.004 4.472 4.704 (nm) 53: new box angles : 90.00 90.00 90.00 (degrees) 53: new box volume : 105.28 (nm^3) 53: 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: new center : 3.816 1.632 0.195 (nm) 53: new box vectors : 5.004 4.472 4.704 (nm) 53: new box angles : 90.00 90.00 90.00 (degrees) 53: new box volume : 105.28 (nm^3) 53: 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: new center : 3.816 1.632 0.195 (nm) 53: new box vectors : 5.004 4.472 4.704 (nm) 53: new box angles : 90.00 90.00 90.00 (degrees) 53: new box volume : 105.28 (nm^3) 53: 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: new center : 3.816 1.632 0.195 (nm) 53: new box vectors : 5.004 4.472 4.704 (nm) 53: new box angles : 90.00 90.00 90.00 (degrees) 53: new box volume : 105.27 (nm^3) 53: 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: new center : 3.816 1.632 0.195 (nm) 53: new box vectors : 5.004 4.472 4.704 (nm) 53: new box angles : 90.00 90.00 90.00 (degrees) 53: new box volume : 105.27 (nm^3) 53: 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: new center : 3.816 1.632 0.195 (nm) 53: new box vectors : 5.004 4.472 4.704 (nm) 53: new box angles : 90.00 90.00 90.00 (degrees) 53: new box volume : 105.27 (nm^3) 53: 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: new center : 3.816 1.632 0.195 (nm) 53: new box vectors : 5.004 4.472 4.704 (nm) 53: new box angles : 90.00 90.00 90.00 (degrees) 53: new box volume : 105.27 (nm^3) 53: 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: new center : 3.816 1.632 0.195 (nm) 53: new box vectors : 5.004 4.472 4.704 (nm) 53: new box angles : 90.00 90.00 90.00 (degrees) 53: new box volume : 105.27 (nm^3) 53: 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found 53: system size : 2.004 1.472 1.704 (nm) 53: center : 3.816 1.632 0.195 (nm) 53: box vectors : 8.056 5.637 7.445 (nm) 53: box angles : 90.00 90.00 90.00 (degrees) 53: box volume : 338.10 (nm^3) 53: new center : 3.816 1.632 0.195 (nm) 53: new box vectors : 5.004 4.472 4.704 (nm) 53: new box angles : 90.00 90.00 90.00 (degrees) 53: new box volume : 105.27 (nm^3) 53: 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (1 ms) 53: [----------] 45 tests from SinglePeptideFragments/EditconfTest (66 ms total) 53: 53: [----------] 16 tests from CorrectVelocity/MaxwellTest 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/1 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/2 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/3 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/4 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/5 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/6 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/7 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/8 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/9 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/10 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/10 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/11 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/12 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/13 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/14 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) 53: [----------] 16 tests from CorrectVelocity/MaxwellTest (7 ms total) 53: 53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 53: Setting the LD random seed to -1109525529 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 53: Setting the LD random seed to -1214517634 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 53: 53: NOTE 1 [file directives-cmap.top, line 114]: 53: In moleculetype 'A' 5 atoms are not bound by a potential or constraint to 53: any other atom in the same moleculetype. Although technically this might 53: not cause issues in a simulation, this often means that the user forgot 53: to add a bond/potential/constraint or put multiple molecules in the same 53: moleculetype definition by mistake. Run with -v to get information for 53: each atom. 53: 53: Number of degrees of freedom in T-Coupling group rest is 12.00 53: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/CMAPDefinesAndErrors_GromppDirectiveTest_AcceptValidAndErrorOnInvalidCMAP_2_directives-cmap.mdp]: 53: NVE simulation: will use the initial temperature of 300.000 K for 53: determining the Verlet buffer size 53: 53: 53: There were 2 NOTEs 53: Setting the LD random seed to -144401 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -677399553 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 53: 53: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 53: 53: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 53: 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 53: 53: NOTE 1 [file directives-cmap.top, line 114]: 53: In moleculetype 'A' 5 atoms are not bound by a potential or constraint to 53: any other atom in the same moleculetype. Although technically this might 53: not cause issues in a simulation, this often means that the user forgot 53: to add a bond/potential/constraint or put multiple molecules in the same 53: moleculetype definition by mistake. Run with -v to get information for 53: each atom. 53: 53: Number of degrees of freedom in T-Coupling group rest is 12.00 53: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/CMAPDefinesAndErrors_GromppDirectiveTest_AcceptValidAndErrorOnInvalidCMAP_3_directives-cmap.mdp]: 53: NVE simulation: will use the initial temperature of 300.000 K for 53: determining the Verlet buffer size 53: 53: 53: There were 2 NOTEs 53: Setting the LD random seed to -32899641 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -623386625 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 53: 53: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 53: 53: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 53: 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 53: 53: NOTE 1 [file directives-cmap.top, line 114]: 53: In moleculetype 'A' 5 atoms are not bound by a potential or constraint to 53: any other atom in the same moleculetype. Although technically this might 53: not cause issues in a simulation, this often means that the user forgot 53: to add a bond/potential/constraint or put multiple molecules in the same 53: moleculetype definition by mistake. Run with -v to get information for 53: each atom. 53: 53: Number of degrees of freedom in T-Coupling group rest is 12.00 53: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/CMAPDefinesAndErrors_GromppDirectiveTest_AcceptValidAndErrorOnInvalidCMAP_4_directives-cmap.mdp]: 53: NVE simulation: will use the initial temperature of 300.000 K for 53: determining the Verlet buffer size 53: 53: 53: There were 2 NOTEs 53: Setting the LD random seed to -67768345 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -605554699 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 53: 53: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 53: 53: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 53: 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 53: 53: NOTE 1 [file directives-cmap.top, line 114]: 53: In moleculetype 'A' 5 atoms are not bound by a potential or constraint to 53: any other atom in the same moleculetype. Although technically this might 53: not cause issues in a simulation, this often means that the user forgot 53: to add a bond/potential/constraint or put multiple molecules in the same 53: moleculetype definition by mistake. Run with -v to get information for 53: each atom. 53: 53: Number of degrees of freedom in T-Coupling group rest is 12.00 53: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/CMAPDefinesAndErrors_GromppDirectiveTest_AcceptValidAndErrorOnInvalidCMAP_5_directives-cmap.mdp]: 53: NVE simulation: will use the initial temperature of 300.000 K for 53: determining the Verlet buffer size 53: 53: 53: There were 2 NOTEs 53: Setting the LD random seed to -746586129 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -12590722 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 53: 53: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 53: 53: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 53: 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 53: Setting the LD random seed to -67274756 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 53: Setting the LD random seed to 1558183761 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to 2096077293 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 53: Setting the LD random seed to -71606937 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 53: Setting the LD random seed to -1686311013 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to 2013233039 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 53: Setting the LD random seed to -272680001 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -1922269710 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 53: Setting the LD random seed to 2143218623 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -17863811 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 53: Setting the LD random seed to -538478913 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -1108542470 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 53: Setting the LD random seed to -4232514 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -4718993 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 53: Setting the LD random seed to -20453381 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -110391297 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 53: Setting the LD random seed to -274577 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to 801110511 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 53: 53: NOTE 1 [file directives-cmap.top, line 114]: 53: In moleculetype 'A' 5 atoms are not bound by a potential or constraint to 53: any other atom in the same moleculetype. Although technically this might 53: not cause issues in a simulation, this often means that the user forgot 53: to add a bond/potential/constraint or put multiple molecules in the same 53: moleculetype definition by mistake. Run with -v to get information for 53: each atom. 53: 53: Number of degrees of freedom in T-Coupling group rest is 12.00 53: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/CMAPDefinesAndErrors_GromppDirectiveTest_AcceptValidAndErrorOnInvalidCMAP_16_directives-cmap.mdp]: 53: NVE simulation: will use the initial temperature of 300.000 K for 53: determining the Verlet buffer size 53: 53: 53: There were 2 NOTEs 53: Setting the LD random seed to -142868533 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -320373333 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 53: 53: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 53: 53: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 53: 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 53: 53: NOTE 1 [file directives-cmap.top, line 114]: 53: In moleculetype 'A' 5 atoms are not bound by a potential or constraint to 53: any other atom in the same moleculetype. Although technically this might 53: not cause issues in a simulation, this often means that the user forgot 53: to add a bond/potential/constraint or put multiple molecules in the same 53: moleculetype definition by mistake. Run with -v to get information for 53: each atom. 53: 53: Number of degrees of freedom in T-Coupling group rest is 12.00 53: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/CMAPDefinesAndErrors_GromppDirectiveTest_AcceptValidAndErrorOnInvalidCMAP_17_directives-cmap.mdp]: 53: NVE simulation: will use the initial temperature of 300.000 K for 53: determining the Verlet buffer size 53: 53: 53: There were 2 NOTEs 53: Setting the LD random seed to -542278029 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -171182089 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 53: 53: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 53: 53: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 53: 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 53: Setting the LD random seed to -1619431475 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 53: Setting the LD random seed to -103156289 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -77595185 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 53: 53: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 53: 53: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 53: 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 53: Setting the LD random seed to -302385156 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 53: 53: NOTE 1 [file directives-cmap.top, line 114]: 53: In moleculetype 'A' 5 atoms are not bound by a potential or constraint to 53: any other atom in the same moleculetype. Although technically this might 53: not cause issues in a simulation, this often means that the user forgot 53: to add a bond/potential/constraint or put multiple molecules in the same 53: moleculetype definition by mistake. Run with -v to get information for 53: each atom. 53: 53: Number of degrees of freedom in T-Coupling group rest is 12.00 53: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/CMAPDefinesAndErrors_GromppDirectiveTest_AcceptValidAndErrorOnInvalidCMAP_21_directives-cmap.mdp]: 53: NVE simulation: will use the initial temperature of 300.000 K for 53: determining the Verlet buffer size 53: 53: 53: There were 2 NOTEs 53: Setting the LD random seed to -474488962 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to 2147460091 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 53: 53: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 53: 53: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 53: 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 53: Setting the LD random seed to 1642060542 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (4 ms) 53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (99 ms total) 53: 53: [----------] Global test environment tear-down 53: [==========] 260 tests from 16 test suites ran. (781 ms total) 53: [ PASSED ] 220 tests. 53: [ SKIPPED ] 40 tests, listed below: 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_3_Pol_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_4_Pol_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_Polariz_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Nonpolar_Sol_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coulomb_14 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ__SR_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Buck_ham__SR_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/B_ham 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Disper__corr_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coulomb__SR_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coul 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/RF_excl_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coul__recip_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ_recip_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/DPD 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/D_R_Viol___nm_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Ori__R__RMSD 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dih__Rest__Vi_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/COM_Pull_En_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dens__fitting 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Quantum_En_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/NN_Potential 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Potential 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Kinetic_En_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Total_Energy 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Conserved_En_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Temperature 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__Temp_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Pres__DC 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Pressure 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dH_dl_constr_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVremain_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dEkin_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVcoul_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVvdw_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl 53/92 Test #53: GmxPreprocessTests ........................ Passed 0.80 sec test 54 Start 54: Pdb2gmx1Test 54: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/pdb2gmx1-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/Pdb2gmx1Test.xml" 54: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests 54: Test timeout computed to be: 1920 54: [==========] Running 30 tests from 1 test suite. 54: [----------] Global test environment set-up. 54: [----------] 30 tests from Oplsaa/Pdb2gmxTest 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 25 donors and 23 acceptors were found. 54: There are 41 hydrogen bonds 54: Will use HISE for residue 8 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS3 HIS8 54: SG9 NE251 54: HIS8 NE251 1.055 54: MET12 SD83 0.763 0.990 54: Before cleaning: 653 pairs 54: Before cleaning: 663 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 54: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 128 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (128 atoms, 16 residues) 54: 54: Identified residue ALA2 as a starting terminus. 54: 54: Identified residue SER17 as a ending terminus. 54: Start terminus ALA-2: NH3+ 54: End terminus SER-17: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 252 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 254, now 254 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 663 dihedrals, 51 impropers, 457 angles 54: 650 pairs, 254 bonds and 0 virtual sites 54: 54: Total mass 1846.112 a.m.u. 54: 54: Total charge -0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 54: 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 30 donors and 22 acceptors were found. 54: There are 36 hydrogen bonds 54: Will use HISE for residue 29 54: Will use HISE for residue 32 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS27 HIS29 54: SG90 NE2111 54: HIS29 NE2111 0.987 54: HIS32 NE2135 1.590 1.155 54: Before cleaning: 748 pairs 54: Before cleaning: 778 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 54: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 149 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (149 atoms, 16 residues) 54: 54: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue THR18 as a starting terminus. 54: 54: Identified residue PHE33 as a ending terminus. 54: Start terminus THR-18: NH3+ 54: End terminus PHE-33: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 281 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 290, now 290 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 778 dihedrals, 72 impropers, 516 angles 54: 736 pairs, 290 bonds and 0 virtual sites 54: 54: Total mass 2088.357 a.m.u. 54: 54: Total charge 1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 54: 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 22 acceptors were found. 54: There are 26 hydrogen bonds 54: Will use HISE for residue 45 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS45 54: NE295 54: MET46 SD102 1.078 54: Before cleaning: 676 pairs 54: Before cleaning: 696 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 54: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 132 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (132 atoms, 16 residues) 54: 54: Identified residue ALA34 as a starting terminus. 54: 54: Identified residue ALA49 as a ending terminus. 54: Start terminus ALA-34: NH3+ 54: End terminus ALA-49: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 255 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 261, now 261 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 696 dihedrals, 56 impropers, 472 angles 54: 667 pairs, 261 bonds and 0 virtual sites 54: 54: Total mass 1861.128 a.m.u. 54: 54: Total charge -1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 54: 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 21 acceptors were found. 54: There are 30 hydrogen bonds 54: Will use HISE for residue 60 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS60 54: NE285 54: CYS62 SG98 0.803 54: Before cleaning: 603 pairs 54: Before cleaning: 618 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 54: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 117 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (117 atoms, 16 residues) 54: 54: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue LYS50 as a starting terminus. 54: 54: Identified residue PRO65 as a ending terminus. 54: Start terminus LYS-50: NH3+ 54: End terminus PRO-65: PRO-COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 228 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 232, now 232 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 618 dihedrals, 48 impropers, 419 angles 54: 597 pairs, 232 bonds and 0 virtual sites 54: 54: Total mass 1662.883 a.m.u. 54: 54: Total charge -0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 54: 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 89 donors and 98 acceptors were found. 54: There are 129 hydrogen bonds 54: Will use HISE for residue 31 54: Will use HISE for residue 51 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS25 HIS31 HIS51 54: SG14 NE264 NE2226 54: HIS31 NE264 1.921 54: HIS51 NE2226 1.498 2.650 54: CYS80 SG477 0.207 1.984 1.570 54: Linking CYS-25 SG-14 and CYS-80 SG-477... 54: Before cleaning: 2499 pairs 54: Before cleaning: 2524 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 54: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 54: 54: chain #res #atoms 54: 54: 1 'A' 58 488 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 'A' (488 atoms, 58 residues) 54: 54: Identified residue ASN24 as a starting terminus. 54: 54: Identified residue ARG81 as a ending terminus. 54: Start terminus ASN-24: NH3+ 54: End terminus ARG-81: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 58 residues with 936 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 951, now 951 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 2524 dihedrals, 208 impropers, 1704 angles 54: 2469 pairs, 951 bonds and 0 virtual sites 54: 54: Total mass 6908.578 a.m.u. 54: 54: Total charge -6.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 54: 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 25 donors and 23 acceptors were found. 54: There are 41 hydrogen bonds 54: Will use HISE for residue 8 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS3 HIS8 54: SG9 NE251 54: HIS8 NE251 1.055 54: MET12 SD83 0.763 0.990 54: Marked 124 virtual sites 54: Added 16 dummy masses 54: Added 26 new constraints 54: Before cleaning: 653 pairs 54: Before cleaning: 663 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 54: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 128 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (128 atoms, 16 residues) 54: 54: Identified residue ALA2 as a starting terminus. 54: 54: Identified residue SER17 as a ending terminus. 54: Start terminus ALA-2: NH3+ 54: End terminus SER-17: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 252 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 254, now 254 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 663 dihedrals, 51 impropers, 457 angles 54: 650 pairs, 254 bonds and 130 virtual sites 54: 54: Total mass 1846.112 a.m.u. 54: 54: Total charge -0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 54: 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 30 donors and 22 acceptors were found. 54: There are 36 hydrogen bonds 54: Will use HISE for residue 29 54: Will use HISE for residue 32 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS27 HIS29 54: SG90 NE2111 54: HIS29 NE2111 0.987 54: HIS32 NE2135 1.590 1.155 54: Marked 132 virtual sites 54: Added 10 dummy masses 54: Added 19 new constraints 54: Before cleaning: 748 pairs 54: Before cleaning: 778 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 54: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 149 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (149 atoms, 16 residues) 54: 54: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue THR18 as a starting terminus. 54: 54: Identified residue PHE33 as a ending terminus. 54: Start terminus THR-18: NH3+ 54: End terminus PHE-33: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 281 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 290, now 290 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 778 dihedrals, 72 impropers, 516 angles 54: 736 pairs, 290 bonds and 133 virtual sites 54: 54: Total mass 2088.357 a.m.u. 54: 54: Total charge 1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 54: 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 22 acceptors were found. 54: There are 26 hydrogen bonds 54: Will use HISE for residue 45 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS45 54: NE295 54: MET46 SD102 1.078 54: Marked 123 virtual sites 54: Added 22 dummy masses 54: Added 35 new constraints 54: Before cleaning: 676 pairs 54: Before cleaning: 696 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 54: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 132 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (132 atoms, 16 residues) 54: 54: Identified residue ALA34 as a starting terminus. 54: 54: Identified residue ALA49 as a ending terminus. 54: Start terminus ALA-34: NH3+ 54: End terminus ALA-49: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 255 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 261, now 261 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 696 dihedrals, 56 impropers, 472 angles 54: 667 pairs, 261 bonds and 132 virtual sites 54: 54: Total mass 1861.128 a.m.u. 54: 54: Total charge -1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 54: 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 21 acceptors were found. 54: There are 30 hydrogen bonds 54: Will use HISE for residue 60 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS60 54: NE285 54: CYS62 SG98 0.803 54: Marked 111 virtual sites 54: Added 18 dummy masses 54: Added 31 new constraints 54: Before cleaning: 603 pairs 54: Before cleaning: 618 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 54: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 117 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (117 atoms, 16 residues) 54: 54: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue LYS50 as a starting terminus. 54: 54: Identified residue PRO65 as a ending terminus. 54: Start terminus LYS-50: NH3+ 54: End terminus PRO-65: PRO-COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 228 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 232, now 232 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 618 dihedrals, 48 impropers, 419 angles 54: 597 pairs, 232 bonds and 116 virtual sites 54: 54: Total mass 1662.883 a.m.u. 54: 54: Total charge -0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 54: 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 89 donors and 98 acceptors were found. 54: There are 129 hydrogen bonds 54: Will use HISE for residue 31 54: Will use HISE for residue 51 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS25 HIS31 HIS51 54: SG14 NE264 NE2226 54: HIS31 NE264 1.921 54: HIS51 NE2226 1.498 2.650 54: CYS80 SG477 0.207 1.984 1.570 54: Linking CYS-25 SG-14 and CYS-80 SG-477... 54: Marked 447 virtual sites 54: Added 58 dummy masses 54: Added 101 new constraints 54: Before cleaning: 2499 pairs 54: Before cleaning: 2524 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 54: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 54: 54: chain #res #atoms 54: 54: 1 'A' 58 488 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 'A' (488 atoms, 58 residues) 54: 54: Identified residue ASN24 as a starting terminus. 54: 54: Identified residue ARG81 as a ending terminus. 54: Start terminus ASN-24: NH3+ 54: End terminus ARG-81: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 58 residues with 936 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 951, now 951 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 2524 dihedrals, 208 impropers, 1704 angles 54: 2469 pairs, 951 bonds and 462 virtual sites 54: 54: Total mass 6908.578 a.m.u. 54: 54: Total charge -6.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 54: 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 25 donors and 23 acceptors were found. 54: There are 41 hydrogen bonds 54: Will use HISE for residue 8 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS3 HIS8 54: SG9 NE251 54: HIS8 NE251 1.055 54: MET12 SD83 0.763 0.990 54: Before cleaning: 653 pairs 54: Before cleaning: 663 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 54: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 128 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (128 atoms, 16 residues) 54: 54: Identified residue ALA2 as a starting terminus. 54: 54: Identified residue SER17 as a ending terminus. 54: Start terminus ALA-2: NH3+ 54: End terminus SER-17: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 252 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 254, now 254 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 663 dihedrals, 51 impropers, 457 angles 54: 650 pairs, 254 bonds and 0 virtual sites 54: 54: Total mass 1846.112 a.m.u. 54: 54: Total charge -0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 54: 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 30 donors and 22 acceptors were found. 54: There are 36 hydrogen bonds 54: Will use HISE for residue 29 54: Will use HISE for residue 32 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS27 HIS29 54: SG90 NE2111 54: HIS29 NE2111 0.987 54: HIS32 NE2135 1.590 1.155 54: Before cleaning: 748 pairs 54: Before cleaning: 778 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 54: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 149 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (149 atoms, 16 residues) 54: 54: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue THR18 as a starting terminus. 54: 54: Identified residue PHE33 as a ending terminus. 54: Start terminus THR-18: NH3+ 54: End terminus PHE-33: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 281 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 290, now 290 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 778 dihedrals, 72 impropers, 516 angles 54: 736 pairs, 290 bonds and 0 virtual sites 54: 54: Total mass 2088.357 a.m.u. 54: 54: Total charge 1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 54: 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 22 acceptors were found. 54: There are 26 hydrogen bonds 54: Will use HISE for residue 45 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS45 54: NE295 54: MET46 SD102 1.078 54: Before cleaning: 676 pairs 54: Before cleaning: 696 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 54: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 132 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (132 atoms, 16 residues) 54: 54: Identified residue ALA34 as a starting terminus. 54: 54: Identified residue ALA49 as a ending terminus. 54: Start terminus ALA-34: NH3+ 54: End terminus ALA-49: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 255 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 261, now 261 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 696 dihedrals, 56 impropers, 472 angles 54: 667 pairs, 261 bonds and 0 virtual sites 54: 54: Total mass 1861.128 a.m.u. 54: 54: Total charge -1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 54: 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 21 acceptors were found. 54: There are 30 hydrogen bonds 54: Will use HISE for residue 60 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS60 54: NE285 54: CYS62 SG98 0.803 54: Before cleaning: 603 pairs 54: Before cleaning: 618 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 54: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 117 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (117 atoms, 16 residues) 54: 54: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue LYS50 as a starting terminus. 54: 54: Identified residue PRO65 as a ending terminus. 54: Start terminus LYS-50: NH3+ 54: End terminus PRO-65: PRO-COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 228 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 232, now 232 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 618 dihedrals, 48 impropers, 419 angles 54: 597 pairs, 232 bonds and 0 virtual sites 54: 54: Total mass 1662.883 a.m.u. 54: 54: Total charge -0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 54: 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 89 donors and 98 acceptors were found. 54: There are 129 hydrogen bonds 54: Will use HISE for residue 31 54: Will use HISE for residue 51 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS25 HIS31 HIS51 54: SG14 NE264 NE2226 54: HIS31 NE264 1.921 54: HIS51 NE2226 1.498 2.650 54: CYS80 SG477 0.207 1.984 1.570 54: Linking CYS-25 SG-14 and CYS-80 SG-477... 54: Before cleaning: 2499 pairs 54: Before cleaning: 2524 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 54: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 54: 54: chain #res #atoms 54: 54: 1 'A' 58 488 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 'A' (488 atoms, 58 residues) 54: 54: Identified residue ASN24 as a starting terminus. 54: 54: Identified residue ARG81 as a ending terminus. 54: Start terminus ASN-24: NH3+ 54: End terminus ARG-81: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 58 residues with 936 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 951, now 951 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 2524 dihedrals, 208 impropers, 1704 angles 54: 2469 pairs, 951 bonds and 0 virtual sites 54: 54: Total mass 6908.578 a.m.u. 54: 54: Total charge -6.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 54: 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 25 donors and 23 acceptors were found. 54: There are 41 hydrogen bonds 54: Will use HISE for residue 8 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS3 HIS8 54: SG9 NE251 54: HIS8 NE251 1.055 54: MET12 SD83 0.763 0.990 54: Marked 124 virtual sites 54: Added 16 dummy masses 54: Added 26 new constraints 54: Before cleaning: 653 pairs 54: Before cleaning: 663 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 54: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 128 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (128 atoms, 16 residues) 54: 54: Identified residue ALA2 as a starting terminus. 54: 54: Identified residue SER17 as a ending terminus. 54: Start terminus ALA-2: NH3+ 54: End terminus SER-17: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 252 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 254, now 254 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 663 dihedrals, 51 impropers, 457 angles 54: 650 pairs, 254 bonds and 130 virtual sites 54: 54: Total mass 1846.112 a.m.u. 54: 54: Total charge -0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 54: 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 30 donors and 22 acceptors were found. 54: There are 36 hydrogen bonds 54: Will use HISE for residue 29 54: Will use HISE for residue 32 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS27 HIS29 54: SG90 NE2111 54: HIS29 NE2111 0.987 54: HIS32 NE2135 1.590 1.155 54: Marked 132 virtual sites 54: Added 10 dummy masses 54: Added 19 new constraints 54: Before cleaning: 748 pairs 54: Before cleaning: 778 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 54: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 149 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (149 atoms, 16 residues) 54: 54: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue THR18 as a starting terminus. 54: 54: Identified residue PHE33 as a ending terminus. 54: Start terminus THR-18: NH3+ 54: End terminus PHE-33: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 281 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 290, now 290 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 778 dihedrals, 72 impropers, 516 angles 54: 736 pairs, 290 bonds and 133 virtual sites 54: 54: Total mass 2088.357 a.m.u. 54: 54: Total charge 1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 54: 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 22 acceptors were found. 54: There are 26 hydrogen bonds 54: Will use HISE for residue 45 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS45 54: NE295 54: MET46 SD102 1.078 54: Marked 123 virtual sites 54: Added 22 dummy masses 54: Added 35 new constraints 54: Before cleaning: 676 pairs 54: Before cleaning: 696 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 54: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 132 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (132 atoms, 16 residues) 54: 54: Identified residue ALA34 as a starting terminus. 54: 54: Identified residue ALA49 as a ending terminus. 54: Start terminus ALA-34: NH3+ 54: End terminus ALA-49: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 255 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 261, now 261 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 696 dihedrals, 56 impropers, 472 angles 54: 667 pairs, 261 bonds and 132 virtual sites 54: 54: Total mass 1861.128 a.m.u. 54: 54: Total charge -1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 54: 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 21 acceptors were found. 54: There are 30 hydrogen bonds 54: Will use HISE for residue 60 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS60 54: NE285 54: CYS62 SG98 0.803 54: Marked 111 virtual sites 54: Added 18 dummy masses 54: Added 31 new constraints 54: Before cleaning: 603 pairs 54: Before cleaning: 618 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 54: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 117 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (117 atoms, 16 residues) 54: 54: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue LYS50 as a starting terminus. 54: 54: Identified residue PRO65 as a ending terminus. 54: Start terminus LYS-50: NH3+ 54: End terminus PRO-65: PRO-COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 228 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 232, now 232 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 618 dihedrals, 48 impropers, 419 angles 54: 597 pairs, 232 bonds and 116 virtual sites 54: 54: Total mass 1662.883 a.m.u. 54: 54: Total charge -0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 54: 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 89 donors and 98 acceptors were found. 54: There are 129 hydrogen bonds 54: Will use HISE for residue 31 54: Will use HISE for residue 51 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS25 HIS31 HIS51 54: SG14 NE264 NE2226 54: HIS31 NE264 1.921 54: HIS51 NE2226 1.498 2.650 54: CYS80 SG477 0.207 1.984 1.570 54: Linking CYS-25 SG-14 and CYS-80 SG-477... 54: Marked 447 virtual sites 54: Added 58 dummy masses 54: Added 101 new constraints 54: Before cleaning: 2499 pairs 54: Before cleaning: 2524 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 54: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 54: 54: chain #res #atoms 54: 54: 1 'A' 58 488 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 'A' (488 atoms, 58 residues) 54: 54: Identified residue ASN24 as a starting terminus. 54: 54: Identified residue ARG81 as a ending terminus. 54: Start terminus ASN-24: NH3+ 54: End terminus ARG-81: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 58 residues with 936 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 951, now 951 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 2524 dihedrals, 208 impropers, 1704 angles 54: 2469 pairs, 951 bonds and 462 virtual sites 54: 54: Total mass 6908.578 a.m.u. 54: 54: Total charge -6.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 54: 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 25 donors and 23 acceptors were found. 54: There are 41 hydrogen bonds 54: Will use HISE for residue 8 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS3 HIS8 54: SG9 NE251 54: HIS8 NE251 1.055 54: MET12 SD83 0.763 0.990 54: Before cleaning: 653 pairs 54: Before cleaning: 663 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 54: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 128 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (128 atoms, 16 residues) 54: 54: Identified residue ALA2 as a starting terminus. 54: 54: Identified residue SER17 as a ending terminus. 54: Start terminus ALA-2: NH3+ 54: End terminus SER-17: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 252 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 254, now 254 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 663 dihedrals, 51 impropers, 457 angles 54: 650 pairs, 254 bonds and 0 virtual sites 54: 54: Total mass 1846.112 a.m.u. 54: 54: Total charge -0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 54: 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 30 donors and 22 acceptors were found. 54: There are 36 hydrogen bonds 54: Will use HISE for residue 29 54: Will use HISE for residue 32 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS27 HIS29 54: SG90 NE2111 54: HIS29 NE2111 0.987 54: HIS32 NE2135 1.590 1.155 54: Before cleaning: 748 pairs 54: Before cleaning: 778 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 54: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 149 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (149 atoms, 16 residues) 54: 54: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue THR18 as a starting terminus. 54: 54: Identified residue PHE33 as a ending terminus. 54: Start terminus THR-18: NH3+ 54: End terminus PHE-33: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 281 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 290, now 290 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 778 dihedrals, 72 impropers, 516 angles 54: 736 pairs, 290 bonds and 0 virtual sites 54: 54: Total mass 2088.357 a.m.u. 54: 54: Total charge 1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 54: 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 22 acceptors were found. 54: There are 26 hydrogen bonds 54: Will use HISE for residue 45 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS45 54: NE295 54: MET46 SD102 1.078 54: Before cleaning: 676 pairs 54: Before cleaning: 696 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 54: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 132 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (132 atoms, 16 residues) 54: 54: Identified residue ALA34 as a starting terminus. 54: 54: Identified residue ALA49 as a ending terminus. 54: Start terminus ALA-34: NH3+ 54: End terminus ALA-49: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 255 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 261, now 261 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 696 dihedrals, 56 impropers, 472 angles 54: 667 pairs, 261 bonds and 0 virtual sites 54: 54: Total mass 1861.128 a.m.u. 54: 54: Total charge -1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 54: 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 21 acceptors were found. 54: There are 30 hydrogen bonds 54: Will use HISE for residue 60 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS60 54: NE285 54: CYS62 SG98 0.803 54: Before cleaning: 603 pairs 54: Before cleaning: 618 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 54: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 117 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (117 atoms, 16 residues) 54: 54: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue LYS50 as a starting terminus. 54: 54: Identified residue PRO65 as a ending terminus. 54: Start terminus LYS-50: NH3+ 54: End terminus PRO-65: PRO-COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 228 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 232, now 232 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 618 dihedrals, 48 impropers, 419 angles 54: 597 pairs, 232 bonds and 0 virtual sites 54: 54: Total mass 1662.883 a.m.u. 54: 54: Total charge -0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 54: 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 89 donors and 98 acceptors were found. 54: There are 129 hydrogen bonds 54: Will use HISE for residue 31 54: Will use HISE for residue 51 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS25 HIS31 HIS51 54: SG14 NE264 NE2226 54: HIS31 NE264 1.921 54: HIS51 NE2226 1.498 2.650 54: CYS80 SG477 0.207 1.984 1.570 54: Linking CYS-25 SG-14 and CYS-80 SG-477... 54: Before cleaning: 2499 pairs 54: Before cleaning: 2524 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 54: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 54: 54: chain #res #atoms 54: 54: 1 'A' 58 488 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 'A' (488 atoms, 58 residues) 54: 54: Identified residue ASN24 as a starting terminus. 54: 54: Identified residue ARG81 as a ending terminus. 54: Start terminus ASN-24: NH3+ 54: End terminus ARG-81: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 58 residues with 936 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 951, now 951 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 2524 dihedrals, 208 impropers, 1704 angles 54: 2469 pairs, 951 bonds and 0 virtual sites 54: 54: Total mass 6908.578 a.m.u. 54: 54: Total charge -6.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 54: 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 25 donors and 23 acceptors were found. 54: There are 41 hydrogen bonds 54: Will use HISE for residue 8 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS3 HIS8 54: SG9 NE251 54: HIS8 NE251 1.055 54: MET12 SD83 0.763 0.990 54: Marked 124 virtual sites 54: Added 16 dummy masses 54: Added 26 new constraints 54: Before cleaning: 653 pairs 54: Before cleaning: 663 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 54: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 128 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (128 atoms, 16 residues) 54: 54: Identified residue ALA2 as a starting terminus. 54: 54: Identified residue SER17 as a ending terminus. 54: Start terminus ALA-2: NH3+ 54: End terminus SER-17: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 252 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 254, now 254 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 663 dihedrals, 51 impropers, 457 angles 54: 650 pairs, 254 bonds and 130 virtual sites 54: 54: Total mass 1846.112 a.m.u. 54: 54: Total charge -0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 54: 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 30 donors and 22 acceptors were found. 54: There are 36 hydrogen bonds 54: Will use HISE for residue 29 54: Will use HISE for residue 32 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS27 HIS29 54: SG90 NE2111 54: HIS29 NE2111 0.987 54: HIS32 NE2135 1.590 1.155 54: Marked 132 virtual sites 54: Added 10 dummy masses 54: Added 19 new constraints 54: Before cleaning: 748 pairs 54: Before cleaning: 778 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 54: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 149 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (149 atoms, 16 residues) 54: 54: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue THR18 as a starting terminus. 54: 54: Identified residue PHE33 as a ending terminus. 54: Start terminus THR-18: NH3+ 54: End terminus PHE-33: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 281 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 290, now 290 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 778 dihedrals, 72 impropers, 516 angles 54: 736 pairs, 290 bonds and 133 virtual sites 54: 54: Total mass 2088.357 a.m.u. 54: 54: Total charge 1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 54: 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 22 acceptors were found. 54: There are 26 hydrogen bonds 54: Will use HISE for residue 45 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS45 54: NE295 54: MET46 SD102 1.078 54: Marked 123 virtual sites 54: Added 22 dummy masses 54: Added 35 new constraints 54: Before cleaning: 676 pairs 54: Before cleaning: 696 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 54: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 132 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (132 atoms, 16 residues) 54: 54: Identified residue ALA34 as a starting terminus. 54: 54: Identified residue ALA49 as a ending terminus. 54: Start terminus ALA-34: NH3+ 54: End terminus ALA-49: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 255 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 261, now 261 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 696 dihedrals, 56 impropers, 472 angles 54: 667 pairs, 261 bonds and 132 virtual sites 54: 54: Total mass 1861.128 a.m.u. 54: 54: Total charge -1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 54: 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 21 acceptors were found. 54: There are 30 hydrogen bonds 54: Will use HISE for residue 60 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS60 54: NE285 54: CYS62 SG98 0.803 54: Marked 111 virtual sites 54: Added 18 dummy masses 54: Added 31 new constraints 54: Before cleaning: 603 pairs 54: Before cleaning: 618 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 54: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 117 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (117 atoms, 16 residues) 54: 54: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue LYS50 as a starting terminus. 54: 54: Identified residue PRO65 as a ending terminus. 54: Start terminus LYS-50: NH3+ 54: End terminus PRO-65: PRO-COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 228 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 232, now 232 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 618 dihedrals, 48 impropers, 419 angles 54: 597 pairs, 232 bonds and 116 virtual sites 54: 54: Total mass 1662.883 a.m.u. 54: 54: Total charge -0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 54: 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 89 donors and 98 acceptors were found. 54: There are 129 hydrogen bonds 54: Will use HISE for residue 31 54: Will use HISE for residue 51 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS25 HIS31 HIS51 54: SG14 NE264 NE2226 54: HIS31 NE264 1.921 54: HIS51 NE2226 1.498 2.650 54: CYS80 SG477 0.207 1.984 1.570 54: Linking CYS-25 SG-14 and CYS-80 SG-477... 54: Marked 447 virtual sites 54: Added 58 dummy masses 54: Added 101 new constraints 54: Before cleaning: 2499 pairs 54: Before cleaning: 2524 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 54: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 54: 54: chain #res #atoms 54: 54: 1 'A' 58 488 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 'A' (488 atoms, 58 residues) 54: 54: Identified residue ASN24 as a starting terminus. 54: 54: Identified residue ARG81 as a ending terminus. 54: Start terminus ASN-24: NH3+ 54: End terminus ARG-81: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 58 residues with 936 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 951, now 951 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 2524 dihedrals, 208 impropers, 1704 angles 54: 2469 pairs, 951 bonds and 462 virtual sites 54: 54: Total mass 6908.578 a.m.u. 54: 54: Total charge -6.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 54: 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) 54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (699 ms total) 54: 54: [----------] Global test environment tear-down 54: [==========] 30 tests from 1 test suite ran. (699 ms total) 54: [ PASSED ] 30 tests. 54/92 Test #54: Pdb2gmx1Test .............................. Passed 0.71 sec test 55 Start 55: Pdb2gmx2Test 55: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/pdb2gmx2-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/Pdb2gmx2Test.xml" 55: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests 55: Test timeout computed to be: 1920 55: [==========] Running 40 tests from 2 test suites. 55: [----------] Global test environment set-up. 55: [----------] 20 tests from G43a1/Pdb2gmxTest 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 25 donors and 23 acceptors were found. 55: There are 41 hydrogen bonds 55: Will use HISE for residue 8 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS3 HIS8 55: SG9 NE251 55: HIS8 NE251 1.055 55: MET12 SD83 0.763 0.990 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 267 pairs 55: Before cleaning: 305 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 55: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 128 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (128 atoms, 16 residues) 55: 55: Identified residue ALA2 as a starting terminus. 55: 55: Identified residue SER17 as a ending terminus. 55: Start terminus ALA-2: NH3+ 55: End terminus SER-17: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 165 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 172, now 167 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 90 dihedrals, 77 impropers, 241 angles 55: 267 pairs, 167 bonds and 0 virtual sites 55: 55: Total mass 1846.116 a.m.u. 55: 55: Total charge 0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 55: 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 30 donors and 22 acceptors were found. 55: There are 36 hydrogen bonds 55: Will use HISE for residue 29 55: Will use HISE for residue 32 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS27 HIS29 55: SG90 NE2111 55: HIS29 NE2111 0.987 55: HIS32 NE2135 1.590 1.155 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 273 pairs 55: Before cleaning: 429 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 55: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 149 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (149 atoms, 16 residues) 55: 55: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue THR18 as a starting terminus. 55: 55: Identified residue PHE33 as a ending terminus. 55: Start terminus THR-18: NH3+ 55: End terminus PHE-33: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 202 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 216, now 211 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 93 dihedrals, 134 impropers, 316 angles 55: 273 pairs, 211 bonds and 0 virtual sites 55: 55: Total mass 2088.361 a.m.u. 55: 55: Total charge 1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 55: 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 22 acceptors were found. 55: There are 26 hydrogen bonds 55: Will use HISE for residue 45 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS45 55: NE295 55: MET46 SD102 1.078 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 242 pairs 55: Before cleaning: 349 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 55: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 132 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (132 atoms, 16 residues) 55: 55: Identified residue ALA34 as a starting terminus. 55: 55: Identified residue ALA49 as a ending terminus. 55: Start terminus ALA-34: NH3+ 55: End terminus ALA-49: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 168 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 179, now 174 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 81 dihedrals, 102 impropers, 260 angles 55: 242 pairs, 174 bonds and 0 virtual sites 55: 55: Total mass 1861.132 a.m.u. 55: 55: Total charge -1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 55: 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 21 acceptors were found. 55: There are 30 hydrogen bonds 55: Will use HISE for residue 60 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS60 55: NE285 55: CYS62 SG98 0.803 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 232 pairs 55: Before cleaning: 299 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 55: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 117 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (117 atoms, 16 residues) 55: 55: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue LYS50 as a starting terminus. 55: 55: Identified residue PRO65 as a ending terminus. 55: Start terminus LYS-50: NH3+ 55: End terminus PRO-65: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 150 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 159, now 154 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 78 dihedrals, 80 impropers, 227 angles 55: 232 pairs, 154 bonds and 0 virtual sites 55: 55: Total mass 1662.887 a.m.u. 55: 55: Total charge 0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 55: 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 89 donors and 98 acceptors were found. 55: There are 129 hydrogen bonds 55: Will use HISE for residue 31 55: Will use HISE for residue 51 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS25 HIS31 HIS51 55: SG14 NE264 NE2226 55: HIS31 NE264 1.921 55: HIS51 NE2226 1.498 2.650 55: CYS80 SG477 0.207 1.984 1.570 55: Linking CYS-25 SG-14 and CYS-80 SG-477... 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 972 pairs 55: Before cleaning: 1256 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 55: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 55: 55: chain #res #atoms 55: 55: 1 'A' 58 488 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 'A' (488 atoms, 58 residues) 55: 55: Identified residue ASN24 as a starting terminus. 55: 55: Identified residue ARG81 as a ending terminus. 55: Start terminus ASN-24: NH3+ 55: End terminus ARG-81: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 58 residues with 635 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 655, now 650 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 321 dihedrals, 350 impropers, 955 angles 55: 972 pairs, 650 bonds and 0 virtual sites 55: 55: Total mass 6908.582 a.m.u. 55: 55: Total charge -6.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 55: 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 25 donors and 23 acceptors were found. 55: There are 41 hydrogen bonds 55: Will use HISE for residue 8 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS3 HIS8 55: SG9 NE251 55: HIS8 NE251 1.055 55: MET12 SD83 0.763 0.990 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 37 virtual sites 55: Added 4 dummy masses 55: Added 8 new constraints 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 267 pairs 55: Before cleaning: 305 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 55: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 128 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (128 atoms, 16 residues) 55: 55: Identified residue ALA2 as a starting terminus. 55: 55: Identified residue SER17 as a ending terminus. 55: Start terminus ALA-2: NH3+ 55: End terminus SER-17: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 165 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 172, now 167 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 90 dihedrals, 77 impropers, 241 angles 55: 267 pairs, 167 bonds and 37 virtual sites 55: 55: Total mass 1846.116 a.m.u. 55: 55: Total charge 0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 55: 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 30 donors and 22 acceptors were found. 55: There are 36 hydrogen bonds 55: Will use HISE for residue 29 55: Will use HISE for residue 32 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS27 HIS29 55: SG90 NE2111 55: HIS29 NE2111 0.987 55: HIS32 NE2135 1.590 1.155 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 53 virtual sites 55: Added 4 dummy masses 55: Added 10 new constraints 55: 55: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 273 pairs 55: Before cleaning: 429 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 55: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 149 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (149 atoms, 16 residues) 55: 55: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue THR18 as a starting terminus. 55: 55: Identified residue PHE33 as a ending terminus. 55: Start terminus THR-18: NH3+ 55: End terminus PHE-33: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 202 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 216, now 211 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 93 dihedrals, 134 impropers, 316 angles 55: 273 pairs, 211 bonds and 51 virtual sites 55: 55: Total mass 2088.361 a.m.u. 55: 55: Total charge 1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 55: 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 22 acceptors were found. 55: There are 26 hydrogen bonds 55: Will use HISE for residue 45 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS45 55: NE295 55: MET46 SD102 1.078 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 36 virtual sites 55: Added 4 dummy masses 55: Added 8 new constraints 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 242 pairs 55: Before cleaning: 349 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 55: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 132 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (132 atoms, 16 residues) 55: 55: Identified residue ALA34 as a starting terminus. 55: 55: Identified residue ALA49 as a ending terminus. 55: Start terminus ALA-34: NH3+ 55: End terminus ALA-49: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 168 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 179, now 174 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 81 dihedrals, 102 impropers, 260 angles 55: 242 pairs, 174 bonds and 36 virtual sites 55: 55: Total mass 1861.132 a.m.u. 55: 55: Total charge -1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 55: 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 21 acceptors were found. 55: There are 30 hydrogen bonds 55: Will use HISE for residue 60 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS60 55: NE285 55: CYS62 SG98 0.803 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 33 virtual sites 55: Added 4 dummy masses 55: Added 10 new constraints 55: 55: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 232 pairs 55: Before cleaning: 299 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 55: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 117 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (117 atoms, 16 residues) 55: 55: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue LYS50 as a starting terminus. 55: 55: Identified residue PRO65 as a ending terminus. 55: Start terminus LYS-50: NH3+ 55: End terminus PRO-65: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 150 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 159, now 154 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 78 dihedrals, 80 impropers, 227 angles 55: 232 pairs, 154 bonds and 31 virtual sites 55: 55: Total mass 1662.887 a.m.u. 55: 55: Total charge 0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 55: 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 89 donors and 98 acceptors were found. 55: There are 129 hydrogen bonds 55: Will use HISE for residue 31 55: Will use HISE for residue 51 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS25 HIS31 HIS51 55: SG14 NE264 NE2226 55: HIS31 NE264 1.921 55: HIS51 NE2226 1.498 2.650 55: CYS80 SG477 0.207 1.984 1.570 55: Linking CYS-25 SG-14 and CYS-80 SG-477... 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 146 virtual sites 55: Added 10 dummy masses 55: Added 29 new constraints 55: 55: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 972 pairs 55: Before cleaning: 1256 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 55: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 55: 55: chain #res #atoms 55: 55: 1 'A' 58 488 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 'A' (488 atoms, 58 residues) 55: 55: Identified residue ASN24 as a starting terminus. 55: 55: Identified residue ARG81 as a ending terminus. 55: Start terminus ASN-24: NH3+ 55: End terminus ARG-81: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 58 residues with 635 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 655, now 650 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 321 dihedrals, 350 impropers, 955 angles 55: 972 pairs, 650 bonds and 137 virtual sites 55: 55: Total mass 6908.582 a.m.u. 55: 55: Total charge -6.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 55: 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 25 donors and 23 acceptors were found. 55: There are 41 hydrogen bonds 55: Will use HISE for residue 8 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS3 HIS8 55: SG9 NE251 55: HIS8 NE251 1.055 55: MET12 SD83 0.763 0.990 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 267 pairs 55: Before cleaning: 305 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 55: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 128 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (128 atoms, 16 residues) 55: 55: Identified residue ALA2 as a starting terminus. 55: 55: Identified residue SER17 as a ending terminus. 55: Start terminus ALA-2: NH3+ 55: End terminus SER-17: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 165 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 172, now 167 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 90 dihedrals, 77 impropers, 241 angles 55: 267 pairs, 167 bonds and 0 virtual sites 55: 55: Total mass 1846.116 a.m.u. 55: 55: Total charge 0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 55: 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 30 donors and 22 acceptors were found. 55: There are 36 hydrogen bonds 55: Will use HISE for residue 29 55: Will use HISE for residue 32 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS27 HIS29 55: SG90 NE2111 55: HIS29 NE2111 0.987 55: HIS32 NE2135 1.590 1.155 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 273 pairs 55: Before cleaning: 429 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 55: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 149 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (149 atoms, 16 residues) 55: 55: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue THR18 as a starting terminus. 55: 55: Identified residue PHE33 as a ending terminus. 55: Start terminus THR-18: NH3+ 55: End terminus PHE-33: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 202 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 216, now 211 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 93 dihedrals, 134 impropers, 316 angles 55: 273 pairs, 211 bonds and 0 virtual sites 55: 55: Total mass 2088.361 a.m.u. 55: 55: Total charge 1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 55: 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 22 acceptors were found. 55: There are 26 hydrogen bonds 55: Will use HISE for residue 45 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS45 55: NE295 55: MET46 SD102 1.078 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 242 pairs 55: Before cleaning: 349 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 55: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 132 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (132 atoms, 16 residues) 55: 55: Identified residue ALA34 as a starting terminus. 55: 55: Identified residue ALA49 as a ending terminus. 55: Start terminus ALA-34: NH3+ 55: End terminus ALA-49: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 168 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 179, now 174 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 81 dihedrals, 102 impropers, 260 angles 55: 242 pairs, 174 bonds and 0 virtual sites 55: 55: Total mass 1861.132 a.m.u. 55: 55: Total charge -1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 55: 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 21 acceptors were found. 55: There are 30 hydrogen bonds 55: Will use HISE for residue 60 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS60 55: NE285 55: CYS62 SG98 0.803 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 232 pairs 55: Before cleaning: 299 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 55: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 117 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (117 atoms, 16 residues) 55: 55: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue LYS50 as a starting terminus. 55: 55: Identified residue PRO65 as a ending terminus. 55: Start terminus LYS-50: NH3+ 55: End terminus PRO-65: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 150 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 159, now 154 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 78 dihedrals, 80 impropers, 227 angles 55: 232 pairs, 154 bonds and 0 virtual sites 55: 55: Total mass 1662.887 a.m.u. 55: 55: Total charge 0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 55: 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 89 donors and 98 acceptors were found. 55: There are 129 hydrogen bonds 55: Will use HISE for residue 31 55: Will use HISE for residue 51 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS25 HIS31 HIS51 55: SG14 NE264 NE2226 55: HIS31 NE264 1.921 55: HIS51 NE2226 1.498 2.650 55: CYS80 SG477 0.207 1.984 1.570 55: Linking CYS-25 SG-14 and CYS-80 SG-477... 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 972 pairs 55: Before cleaning: 1256 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 55: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 55: 55: chain #res #atoms 55: 55: 1 'A' 58 488 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 'A' (488 atoms, 58 residues) 55: 55: Identified residue ASN24 as a starting terminus. 55: 55: Identified residue ARG81 as a ending terminus. 55: Start terminus ASN-24: NH3+ 55: End terminus ARG-81: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 58 residues with 635 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 655, now 650 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 321 dihedrals, 350 impropers, 955 angles 55: 972 pairs, 650 bonds and 0 virtual sites 55: 55: Total mass 6908.582 a.m.u. 55: 55: Total charge -6.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 55: 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (35 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 25 donors and 23 acceptors were found. 55: There are 41 hydrogen bonds 55: Will use HISE for residue 8 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS3 HIS8 55: SG9 NE251 55: HIS8 NE251 1.055 55: MET12 SD83 0.763 0.990 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 37 virtual sites 55: Added 4 dummy masses 55: Added 8 new constraints 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 267 pairs 55: Before cleaning: 305 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 55: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 128 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (128 atoms, 16 residues) 55: 55: Identified residue ALA2 as a starting terminus. 55: 55: Identified residue SER17 as a ending terminus. 55: Start terminus ALA-2: NH3+ 55: End terminus SER-17: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 165 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 172, now 167 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 90 dihedrals, 77 impropers, 241 angles 55: 267 pairs, 167 bonds and 37 virtual sites 55: 55: Total mass 1846.116 a.m.u. 55: 55: Total charge 0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 55: 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 30 donors and 22 acceptors were found. 55: There are 36 hydrogen bonds 55: Will use HISE for residue 29 55: Will use HISE for residue 32 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS27 HIS29 55: SG90 NE2111 55: HIS29 NE2111 0.987 55: HIS32 NE2135 1.590 1.155 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 53 virtual sites 55: Added 4 dummy masses 55: Added 10 new constraints 55: 55: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 273 pairs 55: Before cleaning: 429 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 55: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 149 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (149 atoms, 16 residues) 55: 55: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue THR18 as a starting terminus. 55: 55: Identified residue PHE33 as a ending terminus. 55: Start terminus THR-18: NH3+ 55: End terminus PHE-33: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 202 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 216, now 211 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 93 dihedrals, 134 impropers, 316 angles 55: 273 pairs, 211 bonds and 51 virtual sites 55: 55: Total mass 2088.361 a.m.u. 55: 55: Total charge 1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 55: 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 22 acceptors were found. 55: There are 26 hydrogen bonds 55: Will use HISE for residue 45 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS45 55: NE295 55: MET46 SD102 1.078 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 36 virtual sites 55: Added 4 dummy masses 55: Added 8 new constraints 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 242 pairs 55: Before cleaning: 349 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 55: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 132 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (132 atoms, 16 residues) 55: 55: Identified residue ALA34 as a starting terminus. 55: 55: Identified residue ALA49 as a ending terminus. 55: Start terminus ALA-34: NH3+ 55: End terminus ALA-49: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 168 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 179, now 174 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 81 dihedrals, 102 impropers, 260 angles 55: 242 pairs, 174 bonds and 36 virtual sites 55: 55: Total mass 1861.132 a.m.u. 55: 55: Total charge -1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 55: 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 21 acceptors were found. 55: There are 30 hydrogen bonds 55: Will use HISE for residue 60 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS60 55: NE285 55: CYS62 SG98 0.803 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 33 virtual sites 55: Added 4 dummy masses 55: Added 10 new constraints 55: 55: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 232 pairs 55: Before cleaning: 299 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 55: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 117 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (117 atoms, 16 residues) 55: 55: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue LYS50 as a starting terminus. 55: 55: Identified residue PRO65 as a ending terminus. 55: Start terminus LYS-50: NH3+ 55: End terminus PRO-65: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 150 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 159, now 154 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 78 dihedrals, 80 impropers, 227 angles 55: 232 pairs, 154 bonds and 31 virtual sites 55: 55: Total mass 1662.887 a.m.u. 55: 55: Total charge 0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 55: 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 89 donors and 98 acceptors were found. 55: There are 129 hydrogen bonds 55: Will use HISE for residue 31 55: Will use HISE for residue 51 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS25 HIS31 HIS51 55: SG14 NE264 NE2226 55: HIS31 NE264 1.921 55: HIS51 NE2226 1.498 2.650 55: CYS80 SG477 0.207 1.984 1.570 55: Linking CYS-25 SG-14 and CYS-80 SG-477... 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 146 virtual sites 55: Added 10 dummy masses 55: Added 29 new constraints 55: 55: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 972 pairs 55: Before cleaning: 1256 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 55: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 55: 55: chain #res #atoms 55: 55: 1 'A' 58 488 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 'A' (488 atoms, 58 residues) 55: 55: Identified residue ASN24 as a starting terminus. 55: 55: Identified residue ARG81 as a ending terminus. 55: Start terminus ASN-24: NH3+ 55: End terminus ARG-81: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 58 residues with 635 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 655, now 650 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 321 dihedrals, 350 impropers, 955 angles 55: 972 pairs, 650 bonds and 137 virtual sites 55: 55: Total mass 6908.582 a.m.u. 55: 55: Total charge -6.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 55: 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) 55: [----------] 20 tests from G43a1/Pdb2gmxTest (478 ms total) 55: 55: [----------] 20 tests from G53a6/Pdb2gmxTest 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 25 donors and 23 acceptors were found. 55: There are 41 hydrogen bonds 55: Will use HISE for residue 8 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS3 HIS8 55: SG9 NE251 55: HIS8 NE251 1.055 55: MET12 SD83 0.763 0.990 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 267 pairs 55: Before cleaning: 312 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 55: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 128 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (128 atoms, 16 residues) 55: 55: Identified residue ALA2 as a starting terminus. 55: 55: Identified residue SER17 as a ending terminus. 55: Start terminus ALA-2: NH3+ 55: End terminus SER-17: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 167 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 174, now 169 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 90 dihedrals, 79 impropers, 245 angles 55: 267 pairs, 169 bonds and 0 virtual sites 55: 55: Total mass 1846.116 a.m.u. 55: 55: Total charge -0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 55: 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 30 donors and 22 acceptors were found. 55: There are 36 hydrogen bonds 55: Will use HISE for residue 29 55: Will use HISE for residue 32 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS27 HIS29 55: SG90 NE2111 55: HIS29 NE2111 0.987 55: HIS32 NE2135 1.590 1.155 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 273 pairs 55: Before cleaning: 443 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 55: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 149 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (149 atoms, 16 residues) 55: 55: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue THR18 as a starting terminus. 55: 55: Identified residue PHE33 as a ending terminus. 55: Start terminus THR-18: NH3+ 55: End terminus PHE-33: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 206 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 220, now 215 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 93 dihedrals, 138 impropers, 324 angles 55: 273 pairs, 215 bonds and 0 virtual sites 55: 55: Total mass 2088.361 a.m.u. 55: 55: Total charge 1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 55: 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 22 acceptors were found. 55: There are 26 hydrogen bonds 55: Will use HISE for residue 45 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS45 55: NE295 55: MET46 SD102 1.078 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 242 pairs 55: Before cleaning: 356 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 55: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 132 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (132 atoms, 16 residues) 55: 55: Identified residue ALA34 as a starting terminus. 55: 55: Identified residue ALA49 as a ending terminus. 55: Start terminus ALA-34: NH3+ 55: End terminus ALA-49: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 170 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 181, now 176 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 81 dihedrals, 104 impropers, 264 angles 55: 242 pairs, 176 bonds and 0 virtual sites 55: 55: Total mass 1861.132 a.m.u. 55: 55: Total charge -1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 55: 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 21 acceptors were found. 55: There are 30 hydrogen bonds 55: Will use HISE for residue 60 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS60 55: NE285 55: CYS62 SG98 0.803 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 232 pairs 55: Before cleaning: 306 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 55: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 117 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (117 atoms, 16 residues) 55: 55: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue LYS50 as a starting terminus. 55: 55: Identified residue PRO65 as a ending terminus. 55: Start terminus LYS-50: NH3+ 55: End terminus PRO-65: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 152 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 161, now 156 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 78 dihedrals, 82 impropers, 231 angles 55: 232 pairs, 156 bonds and 0 virtual sites 55: 55: Total mass 1662.887 a.m.u. 55: 55: Total charge -0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 55: 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 89 donors and 98 acceptors were found. 55: There are 129 hydrogen bonds 55: Will use HISE for residue 31 55: Will use HISE for residue 51 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS25 HIS31 HIS51 55: SG14 NE264 NE2226 55: HIS31 NE264 1.921 55: HIS51 NE2226 1.498 2.650 55: CYS80 SG477 0.207 1.984 1.570 55: Linking CYS-25 SG-14 and CYS-80 SG-477... 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 972 pairs 55: Before cleaning: 1270 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 55: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 55: 55: chain #res #atoms 55: 55: 1 'A' 58 488 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 'A' (488 atoms, 58 residues) 55: 55: Identified residue ASN24 as a starting terminus. 55: 55: Identified residue ARG81 as a ending terminus. 55: Start terminus ASN-24: NH3+ 55: End terminus ARG-81: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 58 residues with 639 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 659, now 654 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 321 dihedrals, 354 impropers, 963 angles 55: 972 pairs, 654 bonds and 0 virtual sites 55: 55: Total mass 6908.582 a.m.u. 55: 55: Total charge -6.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 55: 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 25 donors and 23 acceptors were found. 55: There are 41 hydrogen bonds 55: Will use HISE for residue 8 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS3 HIS8 55: SG9 NE251 55: HIS8 NE251 1.055 55: MET12 SD83 0.763 0.990 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 39 virtual sites 55: Added 4 dummy masses 55: Added 8 new constraints 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 267 pairs 55: Before cleaning: 312 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 55: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 128 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (128 atoms, 16 residues) 55: 55: Identified residue ALA2 as a starting terminus. 55: 55: Identified residue SER17 as a ending terminus. 55: Start terminus ALA-2: NH3+ 55: End terminus SER-17: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 167 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 174, now 169 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 90 dihedrals, 79 impropers, 245 angles 55: 267 pairs, 169 bonds and 39 virtual sites 55: 55: Total mass 1846.116 a.m.u. 55: 55: Total charge -0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 55: 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 30 donors and 22 acceptors were found. 55: There are 36 hydrogen bonds 55: Will use HISE for residue 29 55: Will use HISE for residue 32 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS27 HIS29 55: SG90 NE2111 55: HIS29 NE2111 0.987 55: HIS32 NE2135 1.590 1.155 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 57 virtual sites 55: Added 4 dummy masses 55: Added 10 new constraints 55: 55: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 273 pairs 55: Before cleaning: 443 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 55: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 149 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (149 atoms, 16 residues) 55: 55: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue THR18 as a starting terminus. 55: 55: Identified residue PHE33 as a ending terminus. 55: Start terminus THR-18: NH3+ 55: End terminus PHE-33: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 206 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 220, now 215 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 93 dihedrals, 138 impropers, 324 angles 55: 273 pairs, 215 bonds and 55 virtual sites 55: 55: Total mass 2088.361 a.m.u. 55: 55: Total charge 1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 55: 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 22 acceptors were found. 55: There are 26 hydrogen bonds 55: Will use HISE for residue 45 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS45 55: NE295 55: MET46 SD102 1.078 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 38 virtual sites 55: Added 4 dummy masses 55: Added 8 new constraints 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 242 pairs 55: Before cleaning: 356 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 55: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 132 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (132 atoms, 16 residues) 55: 55: Identified residue ALA34 as a starting terminus. 55: 55: Identified residue ALA49 as a ending terminus. 55: Start terminus ALA-34: NH3+ 55: End terminus ALA-49: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 170 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 181, now 176 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 81 dihedrals, 104 impropers, 264 angles 55: 242 pairs, 176 bonds and 38 virtual sites 55: 55: Total mass 1861.132 a.m.u. 55: 55: Total charge -1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 55: 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (63 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 21 acceptors were found. 55: There are 30 hydrogen bonds 55: Will use HISE for residue 60 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS60 55: NE285 55: CYS62 SG98 0.803 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 35 virtual sites 55: Added 4 dummy masses 55: Added 10 new constraints 55: 55: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 232 pairs 55: Before cleaning: 306 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 55: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 117 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (117 atoms, 16 residues) 55: 55: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue LYS50 as a starting terminus. 55: 55: Identified residue PRO65 as a ending terminus. 55: Start terminus LYS-50: NH3+ 55: End terminus PRO-65: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 152 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 161, now 156 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 78 dihedrals, 82 impropers, 231 angles 55: 232 pairs, 156 bonds and 33 virtual sites 55: 55: Total mass 1662.887 a.m.u. 55: 55: Total charge -0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 55: 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (75 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 89 donors and 98 acceptors were found. 55: There are 129 hydrogen bonds 55: Will use HISE for residue 31 55: Will use HISE for residue 51 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS25 HIS31 HIS51 55: SG14 NE264 NE2226 55: HIS31 NE264 1.921 55: HIS51 NE2226 1.498 2.650 55: CYS80 SG477 0.207 1.984 1.570 55: Linking CYS-25 SG-14 and CYS-80 SG-477... 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 150 virtual sites 55: Added 10 dummy masses 55: Added 29 new constraints 55: 55: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 972 pairs 55: Before cleaning: 1270 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 55: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 55: 55: chain #res #atoms 55: 55: 1 'A' 58 488 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 'A' (488 atoms, 58 residues) 55: 55: Identified residue ASN24 as a starting terminus. 55: 55: Identified residue ARG81 as a ending terminus. 55: Start terminus ASN-24: NH3+ 55: End terminus ARG-81: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 58 residues with 639 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 659, now 654 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 321 dihedrals, 354 impropers, 963 angles 55: 972 pairs, 654 bonds and 141 virtual sites 55: 55: Total mass 6908.582 a.m.u. 55: 55: Total charge -6.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 55: 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 25 donors and 23 acceptors were found. 55: There are 41 hydrogen bonds 55: Will use HISE for residue 8 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS3 HIS8 55: SG9 NE251 55: HIS8 NE251 1.055 55: MET12 SD83 0.763 0.990 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 267 pairs 55: Before cleaning: 312 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 55: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 128 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (128 atoms, 16 residues) 55: 55: Identified residue ALA2 as a starting terminus. 55: 55: Identified residue SER17 as a ending terminus. 55: Start terminus ALA-2: NH3+ 55: End terminus SER-17: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 167 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 174, now 169 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 90 dihedrals, 79 impropers, 245 angles 55: 267 pairs, 169 bonds and 0 virtual sites 55: 55: Total mass 1846.116 a.m.u. 55: 55: Total charge -0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 55: 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 30 donors and 22 acceptors were found. 55: There are 36 hydrogen bonds 55: Will use HISE for residue 29 55: Will use HISE for residue 32 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS27 HIS29 55: SG90 NE2111 55: HIS29 NE2111 0.987 55: HIS32 NE2135 1.590 1.155 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 273 pairs 55: Before cleaning: 443 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 55: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 149 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (149 atoms, 16 residues) 55: 55: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue THR18 as a starting terminus. 55: 55: Identified residue PHE33 as a ending terminus. 55: Start terminus THR-18: NH3+ 55: End terminus PHE-33: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 206 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 220, now 215 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 93 dihedrals, 138 impropers, 324 angles 55: 273 pairs, 215 bonds and 0 virtual sites 55: 55: Total mass 2088.361 a.m.u. 55: 55: Total charge 1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 55: 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 22 acceptors were found. 55: There are 26 hydrogen bonds 55: Will use HISE for residue 45 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS45 55: NE295 55: MET46 SD102 1.078 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 242 pairs 55: Before cleaning: 356 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 55: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 132 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (132 atoms, 16 residues) 55: 55: Identified residue ALA34 as a starting terminus. 55: 55: Identified residue ALA49 as a ending terminus. 55: Start terminus ALA-34: NH3+ 55: End terminus ALA-49: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 170 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 181, now 176 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 81 dihedrals, 104 impropers, 264 angles 55: 242 pairs, 176 bonds and 0 virtual sites 55: 55: Total mass 1861.132 a.m.u. 55: 55: Total charge -1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 55: 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 21 acceptors were found. 55: There are 30 hydrogen bonds 55: Will use HISE for residue 60 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS60 55: NE285 55: CYS62 SG98 0.803 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 232 pairs 55: Before cleaning: 306 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 55: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 117 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (117 atoms, 16 residues) 55: 55: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue LYS50 as a starting terminus. 55: 55: Identified residue PRO65 as a ending terminus. 55: Start terminus LYS-50: NH3+ 55: End terminus PRO-65: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 152 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 161, now 156 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 78 dihedrals, 82 impropers, 231 angles 55: 232 pairs, 156 bonds and 0 virtual sites 55: 55: Total mass 1662.887 a.m.u. 55: 55: Total charge -0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 55: 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 89 donors and 98 acceptors were found. 55: There are 129 hydrogen bonds 55: Will use HISE for residue 31 55: Will use HISE for residue 51 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS25 HIS31 HIS51 55: SG14 NE264 NE2226 55: HIS31 NE264 1.921 55: HIS51 NE2226 1.498 2.650 55: CYS80 SG477 0.207 1.984 1.570 55: Linking CYS-25 SG-14 and CYS-80 SG-477... 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 972 pairs 55: Before cleaning: 1270 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 55: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 55: 55: chain #res #atoms 55: 55: 1 'A' 58 488 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 'A' (488 atoms, 58 residues) 55: 55: Identified residue ASN24 as a starting terminus. 55: 55: Identified residue ARG81 as a ending terminus. 55: Start terminus ASN-24: NH3+ 55: End terminus ARG-81: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 58 residues with 639 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 659, now 654 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 321 dihedrals, 354 impropers, 963 angles 55: 972 pairs, 654 bonds and 0 virtual sites 55: 55: Total mass 6908.582 a.m.u. 55: 55: Total charge -6.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 55: 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 25 donors and 23 acceptors were found. 55: There are 41 hydrogen bonds 55: Will use HISE for residue 8 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS3 HIS8 55: SG9 NE251 55: HIS8 NE251 1.055 55: MET12 SD83 0.763 0.990 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 39 virtual sites 55: Added 4 dummy masses 55: Added 8 new constraints 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 267 pairs 55: Before cleaning: 312 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 55: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 128 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (128 atoms, 16 residues) 55: 55: Identified residue ALA2 as a starting terminus. 55: 55: Identified residue SER17 as a ending terminus. 55: Start terminus ALA-2: NH3+ 55: End terminus SER-17: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 167 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 174, now 169 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 90 dihedrals, 79 impropers, 245 angles 55: 267 pairs, 169 bonds and 39 virtual sites 55: 55: Total mass 1846.116 a.m.u. 55: 55: Total charge -0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 55: 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 30 donors and 22 acceptors were found. 55: There are 36 hydrogen bonds 55: Will use HISE for residue 29 55: Will use HISE for residue 32 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS27 HIS29 55: SG90 NE2111 55: HIS29 NE2111 0.987 55: HIS32 NE2135 1.590 1.155 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 57 virtual sites 55: Added 4 dummy masses 55: Added 10 new constraints 55: 55: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 273 pairs 55: Before cleaning: 443 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 55: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 149 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (149 atoms, 16 residues) 55: 55: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue THR18 as a starting terminus. 55: 55: Identified residue PHE33 as a ending terminus. 55: Start terminus THR-18: NH3+ 55: End terminus PHE-33: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 206 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 220, now 215 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 93 dihedrals, 138 impropers, 324 angles 55: 273 pairs, 215 bonds and 55 virtual sites 55: 55: Total mass 2088.361 a.m.u. 55: 55: Total charge 1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 55: 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 22 acceptors were found. 55: There are 26 hydrogen bonds 55: Will use HISE for residue 45 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS45 55: NE295 55: MET46 SD102 1.078 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 38 virtual sites 55: Added 4 dummy masses 55: Added 8 new constraints 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 242 pairs 55: Before cleaning: 356 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 55: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 132 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (132 atoms, 16 residues) 55: 55: Identified residue ALA34 as a starting terminus. 55: 55: Identified residue ALA49 as a ending terminus. 55: Start terminus ALA-34: NH3+ 55: End terminus ALA-49: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 170 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 181, now 176 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 81 dihedrals, 104 impropers, 264 angles 55: 242 pairs, 176 bonds and 38 virtual sites 55: 55: Total mass 1861.132 a.m.u. 55: 55: Total charge -1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 55: 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 21 acceptors were found. 55: There are 30 hydrogen bonds 55: Will use HISE for residue 60 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS60 55: NE285 55: CYS62 SG98 0.803 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 35 virtual sites 55: Added 4 dummy masses 55: Added 10 new constraints 55: 55: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 232 pairs 55: Before cleaning: 306 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 55: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 117 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (117 atoms, 16 residues) 55: 55: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue LYS50 as a starting terminus. 55: 55: Identified residue PRO65 as a ending terminus. 55: Start terminus LYS-50: NH3+ 55: End terminus PRO-65: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 152 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 161, now 156 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 78 dihedrals, 82 impropers, 231 angles 55: 232 pairs, 156 bonds and 33 virtual sites 55: 55: Total mass 1662.887 a.m.u. 55: 55: Total charge -0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 55: 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 89 donors and 98 acceptors were found. 55: There are 129 hydrogen bonds 55: Will use HISE for residue 31 55: Will use HISE for residue 51 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS25 HIS31 HIS51 55: SG14 NE264 NE2226 55: HIS31 NE264 1.921 55: HIS51 NE2226 1.498 2.650 55: CYS80 SG477 0.207 1.984 1.570 55: Linking CYS-25 SG-14 and CYS-80 SG-477... 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 150 virtual sites 55: Added 10 dummy masses 55: Added 29 new constraints 55: 55: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 972 pairs 55: Before cleaning: 1270 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 55: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 55: 55: chain #res #atoms 55: 55: 1 'A' 58 488 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 'A' (488 atoms, 58 residues) 55: 55: Identified residue ASN24 as a starting terminus. 55: 55: Identified residue ARG81 as a ending terminus. 55: Start terminus ASN-24: NH3+ 55: End terminus ARG-81: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 58 residues with 639 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 659, now 654 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 321 dihedrals, 354 impropers, 963 angles 55: 972 pairs, 654 bonds and 141 virtual sites 55: 55: Total mass 6908.582 a.m.u. 55: 55: Total charge -6.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 55: 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) 55: [----------] 20 tests from G53a6/Pdb2gmxTest (618 ms total) 55: 55: [----------] Global test environment tear-down 55: [==========] 40 tests from 2 test suites ran. (1096 ms total) 55: [ PASSED ] 40 tests. 55/92 Test #55: Pdb2gmx2Test .............................. Passed 1.11 sec test 56 Start 56: Pdb2gmx3Test 56: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/pdb2gmx3-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/Pdb2gmx3Test.xml" 56: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests 56: Test timeout computed to be: 1920 56: [==========] Running 39 tests from 6 test suites. 56: [----------] Global test environment set-up. 56: [----------] 10 tests from Amber/Pdb2gmxTest 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 25 donors and 23 acceptors were found. 56: There are 41 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 56: Before cleaning: 653 pairs 56: Before cleaning: 691 dihedrals 56: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 56: 56: going to rename amber99sb-ildn.ff/aminoacids.r2b 56: 56: going to rename amber99sb-ildn.ff/dna.r2b 56: 56: going to rename amber99sb-ildn.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 128 56: 56: All occupancies are one 56: 56: Reading residue database... (Amber99sb-ildn) 56: 56: Processing chain 1 (128 atoms, 16 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 252 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 255, now 254 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 691 dihedrals, 51 impropers, 457 angles 56: 650 pairs, 254 bonds and 0 virtual sites 56: 56: Total mass 1846.132 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 56: 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 30 donors and 22 acceptors were found. 56: There are 36 hydrogen bonds 56: Will use HISE for residue 29 56: Will use HISE for residue 32 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS27 HIS29 56: SG90 NE2111 56: HIS29 NE2111 0.987 56: HIS32 NE2135 1.590 1.155 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 56: Before cleaning: 748 pairs 56: Before cleaning: 788 dihedrals 56: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 56: 56: going to rename amber99sb-ildn.ff/aminoacids.r2b 56: 56: going to rename amber99sb-ildn.ff/dna.r2b 56: 56: going to rename amber99sb-ildn.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 56: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 149 56: 56: All occupancies are one 56: 56: Reading residue database... (Amber99sb-ildn) 56: 56: Processing chain 1 (149 atoms, 16 residues) 56: 56: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue THR18 as a starting terminus. 56: 56: Identified residue PHE33 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 281 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 291, now 290 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 788 dihedrals, 72 impropers, 516 angles 56: 736 pairs, 290 bonds and 0 virtual sites 56: 56: Total mass 2088.366 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 56: 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 22 acceptors were found. 56: There are 26 hydrogen bonds 56: Will use HISE for residue 45 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS45 56: NE295 56: MET46 SD102 1.078 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 56: Before cleaning: 676 pairs 56: Before cleaning: 727 dihedrals 56: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 56: 56: going to rename amber99sb-ildn.ff/aminoacids.r2b 56: 56: going to rename amber99sb-ildn.ff/dna.r2b 56: 56: going to rename amber99sb-ildn.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 56: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 132 56: 56: All occupancies are one 56: 56: Reading residue database... (Amber99sb-ildn) 56: 56: Processing chain 1 (132 atoms, 16 residues) 56: 56: Identified residue ALA34 as a starting terminus. 56: 56: Identified residue ALA49 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 255 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 262, now 261 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 727 dihedrals, 56 impropers, 472 angles 56: 667 pairs, 261 bonds and 0 virtual sites 56: 56: Total mass 1861.124 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 56: 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 21 acceptors were found. 56: There are 30 hydrogen bonds 56: Will use HISE for residue 60 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS60 56: NE285 56: CYS62 SG98 0.803 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 56: Before cleaning: 603 pairs 56: Before cleaning: 634 dihedrals 56: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 56: 56: going to rename amber99sb-ildn.ff/aminoacids.r2b 56: 56: going to rename amber99sb-ildn.ff/dna.r2b 56: 56: going to rename amber99sb-ildn.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 56: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 117 56: 56: All occupancies are one 56: 56: Reading residue database... (Amber99sb-ildn) 56: 56: Processing chain 1 (117 atoms, 16 residues) 56: 56: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue LYS50 as a starting terminus. 56: 56: Identified residue PRO65 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 228 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 233, now 232 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 634 dihedrals, 48 impropers, 419 angles 56: 597 pairs, 232 bonds and 0 virtual sites 56: 56: Total mass 1662.888 a.m.u. 56: 56: Total charge -0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 56: 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 89 donors and 98 acceptors were found. 56: There are 129 hydrogen bonds 56: Will use HISE for residue 31 56: Will use HISE for residue 51 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS25 HIS31 HIS51 56: SG14 NE264 NE2226 56: HIS31 NE264 1.921 56: HIS51 NE2226 1.498 2.650 56: CYS80 SG477 0.207 1.984 1.570 56: Linking CYS-25 SG-14 and CYS-80 SG-477... 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 56: Before cleaning: 2499 pairs 56: Before cleaning: 2631 dihedrals 56: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 56: 56: going to rename amber99sb-ildn.ff/aminoacids.r2b 56: 56: going to rename amber99sb-ildn.ff/dna.r2b 56: 56: going to rename amber99sb-ildn.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 56: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 58 488 56: 56: All occupancies are one 56: 56: Reading residue database... (Amber99sb-ildn) 56: 56: Processing chain 1 'A' (488 atoms, 58 residues) 56: 56: Identified residue ASN24 as a starting terminus. 56: 56: Identified residue ARG81 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 58 residues with 936 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 952, now 951 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 2631 dihedrals, 208 impropers, 1704 angles 56: 2469 pairs, 951 bonds and 0 virtual sites 56: 56: Total mass 6908.576 a.m.u. 56: 56: Total charge -6.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 56: 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 25 donors and 23 acceptors were found. 56: There are 41 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 56: Marked 124 virtual sites 56: Added 16 dummy masses 56: Added 26 new constraints 56: Before cleaning: 653 pairs 56: Before cleaning: 691 dihedrals 56: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 56: 56: going to rename amber99sb-ildn.ff/aminoacids.r2b 56: 56: going to rename amber99sb-ildn.ff/dna.r2b 56: 56: going to rename amber99sb-ildn.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 128 56: 56: All occupancies are one 56: 56: Reading residue database... (Amber99sb-ildn) 56: 56: Processing chain 1 (128 atoms, 16 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 252 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 255, now 254 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 691 dihedrals, 51 impropers, 457 angles 56: 650 pairs, 254 bonds and 130 virtual sites 56: 56: Total mass 1846.132 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 56: 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 30 donors and 22 acceptors were found. 56: There are 36 hydrogen bonds 56: Will use HISE for residue 29 56: Will use HISE for residue 32 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS27 HIS29 56: SG90 NE2111 56: HIS29 NE2111 0.987 56: HIS32 NE2135 1.590 1.155 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 56: Marked 132 virtual sites 56: Added 10 dummy masses 56: Added 19 new constraints 56: Before cleaning: 748 pairs 56: Before cleaning: 788 dihedrals 56: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 56: 56: going to rename amber99sb-ildn.ff/aminoacids.r2b 56: 56: going to rename amber99sb-ildn.ff/dna.r2b 56: 56: going to rename amber99sb-ildn.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 56: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 149 56: 56: All occupancies are one 56: 56: Reading residue database... (Amber99sb-ildn) 56: 56: Processing chain 1 (149 atoms, 16 residues) 56: 56: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue THR18 as a starting terminus. 56: 56: Identified residue PHE33 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 281 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 291, now 290 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 788 dihedrals, 72 impropers, 516 angles 56: 736 pairs, 290 bonds and 133 virtual sites 56: 56: Total mass 2088.366 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 56: 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 22 acceptors were found. 56: There are 26 hydrogen bonds 56: Will use HISE for residue 45 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS45 56: NE295 56: MET46 SD102 1.078 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 56: Marked 123 virtual sites 56: Added 22 dummy masses 56: Added 35 new constraints 56: Before cleaning: 676 pairs 56: Before cleaning: 727 dihedrals 56: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 56: 56: going to rename amber99sb-ildn.ff/aminoacids.r2b 56: 56: going to rename amber99sb-ildn.ff/dna.r2b 56: 56: going to rename amber99sb-ildn.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 56: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 132 56: 56: All occupancies are one 56: 56: Reading residue database... (Amber99sb-ildn) 56: 56: Processing chain 1 (132 atoms, 16 residues) 56: 56: Identified residue ALA34 as a starting terminus. 56: 56: Identified residue ALA49 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 255 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 262, now 261 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 727 dihedrals, 56 impropers, 472 angles 56: 667 pairs, 261 bonds and 132 virtual sites 56: 56: Total mass 1861.124 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 56: 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 21 acceptors were found. 56: There are 30 hydrogen bonds 56: Will use HISE for residue 60 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS60 56: NE285 56: CYS62 SG98 0.803 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 56: Marked 111 virtual sites 56: Added 18 dummy masses 56: Added 31 new constraints 56: Before cleaning: 603 pairs 56: Before cleaning: 634 dihedrals 56: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 56: 56: going to rename amber99sb-ildn.ff/aminoacids.r2b 56: 56: going to rename amber99sb-ildn.ff/dna.r2b 56: 56: going to rename amber99sb-ildn.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 56: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 117 56: 56: All occupancies are one 56: 56: Reading residue database... (Amber99sb-ildn) 56: 56: Processing chain 1 (117 atoms, 16 residues) 56: 56: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue LYS50 as a starting terminus. 56: 56: Identified residue PRO65 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 228 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 233, now 232 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 634 dihedrals, 48 impropers, 419 angles 56: 597 pairs, 232 bonds and 116 virtual sites 56: 56: Total mass 1662.888 a.m.u. 56: 56: Total charge -0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 56: 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (37 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 89 donors and 98 acceptors were found. 56: There are 129 hydrogen bonds 56: Will use HISE for residue 31 56: Will use HISE for residue 51 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS25 HIS31 HIS51 56: SG14 NE264 NE2226 56: HIS31 NE264 1.921 56: HIS51 NE2226 1.498 2.650 56: CYS80 SG477 0.207 1.984 1.570 56: Linking CYS-25 SG-14 and CYS-80 SG-477... 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 56: Marked 447 virtual sites 56: Added 58 dummy masses 56: Added 101 new constraints 56: Before cleaning: 2499 pairs 56: Before cleaning: 2631 dihedrals 56: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 56: 56: going to rename amber99sb-ildn.ff/aminoacids.r2b 56: 56: going to rename amber99sb-ildn.ff/dna.r2b 56: 56: going to rename amber99sb-ildn.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 56: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 58 488 56: 56: All occupancies are one 56: 56: Reading residue database... (Amber99sb-ildn) 56: 56: Processing chain 1 'A' (488 atoms, 58 residues) 56: 56: Identified residue ASN24 as a starting terminus. 56: 56: Identified residue ARG81 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 58 residues with 936 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 952, now 951 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 2631 dihedrals, 208 impropers, 1704 angles 56: 2469 pairs, 951 bonds and 462 virtual sites 56: 56: Total mass 6908.576 a.m.u. 56: 56: Total charge -6.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 56: 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (137 ms) 56: [----------] 10 tests from Amber/Pdb2gmxTest (395 ms total) 56: 56: [----------] 1 test from AmberTip4p/Pdb2gmxTest 56: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 56: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 56: 56: going to rename amber99sb-ildn.ff/aminoacids.r2b 56: 56: going to rename amber99sb-ildn.ff/dna.r2b 56: 56: going to rename amber99sb-ildn.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/tip4p.pdb... 56: Read 'TIP4p ice to test that MW is handled correctly', 4 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 0 chains and 1 blocks of water and 2 residues with 4 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 2 4 (only water) 56: 56: All occupancies are one 56: 56: Reading residue database... (Amber99sb-ildn) 56: 56: Processing chain 1 (4 atoms, 2 residues) 56: 56: Problem with chain definition, or missing terminal residues. This chain does not appear to contain a recognized chain molecule. If this is incorrect, you can edit residuetypes.dat to modify the behavior. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 2 residues with 8 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 4, now 4 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 0 dihedrals, 0 impropers, 2 angles 56: 0 pairs, 4 bonds and 0 virtual sites 56: 56: Total mass 36.032 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/tip4p.pdb. 56: 56: The Amber99sb-ildn force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (11 ms) 56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (11 ms total) 56: 56: [----------] 12 tests from Charmm/Pdb2gmxTest 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 25 donors and 23 acceptors were found. 56: There are 41 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 653 pairs 56: Before cleaning: 663 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 128 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 (128 atoms, 16 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 252 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 254, now 254 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 14 cmap torsion pairs 56: 56: There are 663 dihedrals, 48 impropers, 457 angles 56: 650 pairs, 254 bonds and 0 virtual sites 56: 56: Total mass 1846.115 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 30 donors and 22 acceptors were found. 56: There are 36 hydrogen bonds 56: Will use HISE for residue 29 56: Will use HISE for residue 32 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS27 HIS29 56: SG90 NE2111 56: HIS29 NE2111 0.987 56: HIS32 NE2135 1.590 1.155 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 748 pairs 56: Before cleaning: 778 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 56: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 149 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 (149 atoms, 16 residues) 56: 56: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue THR18 as a starting terminus. 56: 56: Identified residue PHE33 as a ending terminus. 56: Start terminus THR-18: NH3+ 56: End terminus PHE-33: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 281 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 290, now 290 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 14 cmap torsion pairs 56: 56: There are 778 dihedrals, 49 impropers, 516 angles 56: 736 pairs, 290 bonds and 0 virtual sites 56: 56: Total mass 2088.361 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 22 acceptors were found. 56: There are 26 hydrogen bonds 56: Will use HISE for residue 45 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS45 56: NE295 56: MET46 SD102 1.078 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 676 pairs 56: Before cleaning: 696 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 56: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 132 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 (132 atoms, 16 residues) 56: 56: Identified residue ALA34 as a starting terminus. 56: 56: Identified residue ALA49 as a ending terminus. 56: Start terminus ALA-34: NH3+ 56: End terminus ALA-49: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 255 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 261, now 261 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 14 cmap torsion pairs 56: 56: There are 696 dihedrals, 39 impropers, 472 angles 56: 667 pairs, 261 bonds and 0 virtual sites 56: 56: Total mass 1861.130 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 21 acceptors were found. 56: There are 30 hydrogen bonds 56: Will use HISE for residue 60 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS60 56: NE285 56: CYS62 SG98 0.803 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 603 pairs 56: Before cleaning: 618 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 56: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 117 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 (117 atoms, 16 residues) 56: 56: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue LYS50 as a starting terminus. 56: 56: Identified residue PRO65 as a ending terminus. 56: Start terminus LYS-50: NH3+ 56: End terminus PRO-65: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 228 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 232, now 232 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 14 cmap torsion pairs 56: 56: There are 618 dihedrals, 38 impropers, 419 angles 56: 597 pairs, 232 bonds and 0 virtual sites 56: 56: Total mass 1662.885 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 89 donors and 98 acceptors were found. 56: There are 129 hydrogen bonds 56: Will use HISE for residue 31 56: Will use HISE for residue 51 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS25 HIS31 HIS51 56: SG14 NE264 NE2226 56: HIS31 NE264 1.921 56: HIS51 NE2226 1.498 2.650 56: CYS80 SG477 0.207 1.984 1.570 56: Linking CYS-25 SG-14 and CYS-80 SG-477... 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 2499 pairs 56: Before cleaning: 2524 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 56: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 58 488 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (488 atoms, 58 residues) 56: 56: Identified residue ASN24 as a starting terminus. 56: 56: Identified residue ARG81 as a ending terminus. 56: Start terminus ASN-24: NH3+ 56: End terminus ARG-81: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 58 residues with 936 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 951, now 951 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 56 cmap torsion pairs 56: 56: There are 2524 dihedrals, 149 impropers, 1704 angles 56: 2469 pairs, 951 bonds and 0 virtual sites 56: 56: Total mass 6908.566 a.m.u. 56: 56: Total charge -6.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 39 pairs 56: Before cleaning: 39 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/monomer.pdb... 56: Read 'GLU', 9 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 1 residues with 9 atoms 56: 56: chain #res #atoms 56: 56: 1 'X' 1 9 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'X' (9 atoms, 1 residues) 56: 56: Identified residue GLU1 as a starting terminus. 56: 56: Identified residue GLU1 as a ending terminus. 56: Start terminus GLU-1: NH3+ 56: End terminus GLU-1: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 1 residues with 18 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 17, now 17 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 39 dihedrals, 2 impropers, 30 angles 56: 39 pairs, 17 bonds and 0 virtual sites 56: 56: Total mass 146.123 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/monomer.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (12 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 25 donors and 23 acceptors were found. 56: There are 41 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Marked 124 virtual sites 56: Added 16 dummy masses 56: Added 26 new constraints 56: Before cleaning: 653 pairs 56: Before cleaning: 663 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 128 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 (128 atoms, 16 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 252 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 254, now 254 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 14 cmap torsion pairs 56: 56: There are 663 dihedrals, 48 impropers, 457 angles 56: 650 pairs, 254 bonds and 130 virtual sites 56: 56: Total mass 1846.115 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 30 donors and 22 acceptors were found. 56: There are 36 hydrogen bonds 56: Will use HISE for residue 29 56: Will use HISE for residue 32 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS27 HIS29 56: SG90 NE2111 56: HIS29 NE2111 0.987 56: HIS32 NE2135 1.590 1.155 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Marked 132 virtual sites 56: Added 10 dummy masses 56: Added 19 new constraints 56: Before cleaning: 748 pairs 56: Before cleaning: 778 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 56: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 149 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 (149 atoms, 16 residues) 56: 56: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue THR18 as a starting terminus. 56: 56: Identified residue PHE33 as a ending terminus. 56: Start terminus THR-18: NH3+ 56: End terminus PHE-33: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 281 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 290, now 290 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 14 cmap torsion pairs 56: 56: There are 778 dihedrals, 49 impropers, 516 angles 56: 736 pairs, 290 bonds and 133 virtual sites 56: 56: Total mass 2088.361 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 22 acceptors were found. 56: There are 26 hydrogen bonds 56: Will use HISE for residue 45 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS45 56: NE295 56: MET46 SD102 1.078 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Marked 123 virtual sites 56: Added 22 dummy masses 56: Added 35 new constraints 56: Before cleaning: 676 pairs 56: Before cleaning: 696 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 56: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 132 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 (132 atoms, 16 residues) 56: 56: Identified residue ALA34 as a starting terminus. 56: 56: Identified residue ALA49 as a ending terminus. 56: Start terminus ALA-34: NH3+ 56: End terminus ALA-49: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 255 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 261, now 261 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 14 cmap torsion pairs 56: 56: There are 696 dihedrals, 39 impropers, 472 angles 56: 667 pairs, 261 bonds and 132 virtual sites 56: 56: Total mass 1861.130 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 21 acceptors were found. 56: There are 30 hydrogen bonds 56: Will use HISE for residue 60 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS60 56: NE285 56: CYS62 SG98 0.803 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Marked 111 virtual sites 56: Added 18 dummy masses 56: Added 31 new constraints 56: Before cleaning: 603 pairs 56: Before cleaning: 618 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 56: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 117 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 (117 atoms, 16 residues) 56: 56: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue LYS50 as a starting terminus. 56: 56: Identified residue PRO65 as a ending terminus. 56: Start terminus LYS-50: NH3+ 56: End terminus PRO-65: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 228 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 232, now 232 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 14 cmap torsion pairs 56: 56: There are 618 dihedrals, 38 impropers, 419 angles 56: 597 pairs, 232 bonds and 116 virtual sites 56: 56: Total mass 1662.885 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 89 donors and 98 acceptors were found. 56: There are 129 hydrogen bonds 56: Will use HISE for residue 31 56: Will use HISE for residue 51 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS25 HIS31 HIS51 56: SG14 NE264 NE2226 56: HIS31 NE264 1.921 56: HIS51 NE2226 1.498 2.650 56: CYS80 SG477 0.207 1.984 1.570 56: Linking CYS-25 SG-14 and CYS-80 SG-477... 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Marked 447 virtual sites 56: Added 58 dummy masses 56: Added 101 new constraints 56: Before cleaning: 2499 pairs 56: Before cleaning: 2524 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 56: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 58 488 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (488 atoms, 58 residues) 56: 56: Identified residue ASN24 as a starting terminus. 56: 56: Identified residue ARG81 as a ending terminus. 56: Start terminus ASN-24: NH3+ 56: End terminus ARG-81: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 58 residues with 936 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 951, now 951 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 56 cmap torsion pairs 56: 56: There are 2524 dihedrals, 149 impropers, 1704 angles 56: 2469 pairs, 951 bonds and 462 virtual sites 56: 56: Total mass 6908.566 a.m.u. 56: 56: Total charge -6.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Marked 8 virtual sites 56: Added 2 dummy masses 56: Added 3 new constraints 56: Before cleaning: 39 pairs 56: Before cleaning: 39 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/monomer.pdb... 56: Read 'GLU', 9 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 1 residues with 9 atoms 56: 56: chain #res #atoms 56: 56: 1 'X' 1 9 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'X' (9 atoms, 1 residues) 56: 56: Identified residue GLU1 as a starting terminus. 56: 56: Identified residue GLU1 as a ending terminus. 56: Start terminus GLU-1: NH3+ 56: End terminus GLU-1: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 1 residues with 18 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 17, now 17 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 39 dihedrals, 2 impropers, 30 angles 56: 39 pairs, 17 bonds and 9 virtual sites 56: 56: Total mass 146.123 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/monomer.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (13 ms) 56: [----------] 12 tests from Charmm/Pdb2gmxTest (309 ms total) 56: 56: [----------] 8 tests from ChainSep/Pdb2gmxTest 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 25 donors and 23 acceptors were found. 56: There are 41 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 651 pairs 56: Before cleaning: 661 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on changing chain id only (ignoring TER records). 56: 56: Merged chains into joint molecule definitions at 2 places. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 127 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 16 127 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (127 atoms, 16 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue GLU5 as a ending terminus. 56: 56: Identified residue PHE6 as a starting terminus. 56: 56: Identified residue MET12 as a ending terminus. 56: 56: Identified residue ASN13 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus GLU-5: COO- 56: Start terminus PHE-6: NH3+ 56: End terminus MET-12: COO- 56: Start terminus ASN-13: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 258 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 258, now 258 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 10 cmap torsion pairs 56: 56: There are 661 dihedrals, 46 impropers, 463 angles 56: 648 pairs, 258 bonds and 0 virtual sites 56: 56: Total mass 1882.146 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (22 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 123 pairs 56: Before cleaning: 123 dihedrals 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 10 donors and 7 acceptors were found. 56: There are 7 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS8 56: NE223 56: MET12 SD55 0.990 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 317 pairs 56: Before cleaning: 322 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 211 pairs 56: Before cleaning: 216 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on changing chain id only (ignoring TER records). 56: 56: There are 3 chains and 0 blocks of water and 16 residues with 127 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 4 28 56: 56: 2 'B' 7 58 56: 56: 3 'C' 5 41 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (28 atoms, 4 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue GLU5 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus GLU-5: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 4 residues with 51 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 50, now 50 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 2 cmap torsion pairs 56: 56: There are 123 dihedrals, 9 impropers, 88 angles 56: 123 pairs, 50 bonds and 0 virtual sites 56: 56: Total mass 434.421 a.m.u. 56: 56: Total charge -2.000 e 56: 56: Writing topology 56: 56: Processing chain 2 'B' (58 atoms, 7 residues) 56: 56: Identified residue PHE6 as a starting terminus. 56: 56: Identified residue MET12 as a ending terminus. 56: Start terminus PHE-6: NH3+ 56: End terminus MET-12: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 7 residues with 124 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 125, now 125 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 5 cmap torsion pairs 56: 56: There are 322 dihedrals, 19 impropers, 227 angles 56: 314 pairs, 125 bonds and 0 virtual sites 56: 56: Total mass 846.083 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Processing chain 3 'C' (41 atoms, 5 residues) 56: 56: Identified residue ASN13 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ASN-13: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 5 residues with 83 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 83, now 83 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 3 cmap torsion pairs 56: 56: There are 216 dihedrals, 18 impropers, 148 angles 56: 211 pairs, 83 bonds and 0 virtual sites 56: 56: Total mass 601.643 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Including chain 1 in system: 51 atoms 4 residues 56: 56: Including chain 2 in system: 124 atoms 7 residues 56: 56: Including chain 3 in system: 83 atoms 5 residues 56: 56: Now there are 258 atoms and 16 residues 56: 56: Total mass in system 1882.146 a.m.u. 56: 56: Total charge in system 0.000 e 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (20 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 25 donors and 23 acceptors were found. 56: There are 41 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 651 pairs 56: Before cleaning: 661 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records only (ignoring chain id). 56: 56: Merged chains into joint molecule definitions at 2 places. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 127 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 16 127 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (127 atoms, 16 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue ILE9 as a ending terminus. 56: 56: Identified residue LYS10 as a starting terminus. 56: 56: Identified residue MET12 as a ending terminus. 56: 56: Identified residue ASN13 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus ILE-9: COO- 56: Start terminus LYS-10: NH3+ 56: End terminus MET-12: COO- 56: Start terminus ASN-13: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 258 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 258, now 258 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 10 cmap torsion pairs 56: 56: There are 661 dihedrals, 46 impropers, 463 angles 56: 648 pairs, 258 bonds and 0 virtual sites 56: 56: Total mass 1882.146 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (22 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 10 donors and 12 acceptors were found. 56: There are 13 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 56: SG9 56: HIS8 NE251 1.055 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 288 pairs 56: Before cleaning: 293 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 152 pairs 56: Before cleaning: 152 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 211 pairs 56: Before cleaning: 216 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records only (ignoring chain id). 56: 56: There are 3 chains and 0 blocks of water and 16 residues with 127 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 8 61 56: 56: 2 'B' 3 25 56: 56: 3 'C' 5 41 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (61 atoms, 8 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue ILE9 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus ILE-9: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 8 residues with 114 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 115, now 115 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 6 cmap torsion pairs 56: 56: There are 293 dihedrals, 23 impropers, 203 angles 56: 285 pairs, 115 bonds and 0 virtual sites 56: 56: Total mass 888.952 a.m.u. 56: 56: Total charge -2.000 e 56: 56: Writing topology 56: 56: Processing chain 2 'B' (25 atoms, 3 residues) 56: 56: Identified residue LYS10 as a starting terminus. 56: 56: Identified residue MET12 as a ending terminus. 56: Start terminus LYS-10: NH3+ 56: End terminus MET-12: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 3 residues with 61 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 60, now 60 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 1 cmap torsion pairs 56: 56: There are 152 dihedrals, 5 impropers, 112 angles 56: 152 pairs, 60 bonds and 0 virtual sites 56: 56: Total mass 391.552 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Processing chain 3 'C' (41 atoms, 5 residues) 56: 56: Identified residue ASN13 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ASN-13: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 5 residues with 83 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 83, now 83 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 3 cmap torsion pairs 56: 56: There are 216 dihedrals, 18 impropers, 148 angles 56: 211 pairs, 83 bonds and 0 virtual sites 56: 56: Total mass 601.643 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Including chain 1 in system: 114 atoms 8 residues 56: 56: Including chain 2 in system: 61 atoms 3 residues 56: 56: Including chain 3 in system: 83 atoms 5 residues 56: 56: Now there are 258 atoms and 16 residues 56: 56: Total mass in system 1882.146 a.m.u. 56: 56: Total charge in system 0.000 e 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (20 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 25 donors and 23 acceptors were found. 56: There are 41 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 650 pairs 56: Before cleaning: 660 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: Merged chains into joint molecule definitions at 3 places. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 127 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 16 127 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (127 atoms, 16 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue GLU5 as a ending terminus. 56: 56: Identified residue PHE6 as a starting terminus. 56: 56: Identified residue ILE9 as a ending terminus. 56: 56: Identified residue LYS10 as a starting terminus. 56: 56: Identified residue MET12 as a ending terminus. 56: 56: Identified residue ASN13 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus GLU-5: COO- 56: Start terminus PHE-6: NH3+ 56: End terminus ILE-9: COO- 56: Start terminus LYS-10: NH3+ 56: End terminus MET-12: COO- 56: Start terminus ASN-13: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 261 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 260, now 260 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 8 cmap torsion pairs 56: 56: There are 660 dihedrals, 45 impropers, 466 angles 56: 647 pairs, 260 bonds and 0 virtual sites 56: 56: Total mass 1900.162 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (22 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: Chain identifier 'B' is used in two non-sequential blocks. They will be treated as separate chains unless you reorder your file. 56: 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 123 pairs 56: Before cleaning: 123 dihedrals 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 6 donors and 4 acceptors were found. 56: There are 3 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 164 pairs 56: Before cleaning: 169 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 152 pairs 56: Before cleaning: 152 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 211 pairs 56: Before cleaning: 216 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: Chain identifier 'B' is used in two non-sequential blocks. They will be treated as separate chains unless you reorder your file. 56: 56: There are 4 chains and 0 blocks of water and 16 residues with 127 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 4 28 56: 56: 2 'B' 4 33 56: 56: 3 'B' 3 25 56: 56: 4 'C' 5 41 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (28 atoms, 4 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue GLU5 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus GLU-5: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 4 residues with 51 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 50, now 50 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 2 cmap torsion pairs 56: 56: There are 123 dihedrals, 9 impropers, 88 angles 56: 123 pairs, 50 bonds and 0 virtual sites 56: 56: Total mass 434.421 a.m.u. 56: 56: Total charge -2.000 e 56: 56: Writing topology 56: 56: Processing chain 2 'B' (33 atoms, 4 residues) 56: 56: Identified residue PHE6 as a starting terminus. 56: 56: Identified residue ILE9 as a ending terminus. 56: Start terminus PHE-6: NH3+ 56: End terminus ILE-9: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 4 residues with 66 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 67, now 67 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 2 cmap torsion pairs 56: 56: There are 169 dihedrals, 13 impropers, 118 angles 56: 161 pairs, 67 bonds and 0 virtual sites 56: 56: Total mass 472.547 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Processing chain 3 'B' (25 atoms, 3 residues) 56: 56: Identified residue LYS10 as a starting terminus. 56: 56: Identified residue MET12 as a ending terminus. 56: Start terminus LYS-10: NH3+ 56: End terminus MET-12: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 3 residues with 61 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 60, now 60 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 1 cmap torsion pairs 56: 56: There are 152 dihedrals, 5 impropers, 112 angles 56: 152 pairs, 60 bonds and 0 virtual sites 56: 56: Total mass 391.552 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Processing chain 4 'C' (41 atoms, 5 residues) 56: 56: Identified residue ASN13 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ASN-13: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 5 residues with 83 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 83, now 83 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 3 cmap torsion pairs 56: 56: There are 216 dihedrals, 18 impropers, 148 angles 56: 211 pairs, 83 bonds and 0 virtual sites 56: 56: Total mass 601.643 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Including chain 1 in system: 51 atoms 4 residues 56: 56: Including chain 2 in system: 66 atoms 4 residues 56: 56: Including chain 3 in system: 61 atoms 3 residues 56: 56: Including chain 4 in system: 83 atoms 5 residues 56: 56: Now there are 261 atoms and 16 residues 56: 56: Total mass in system 1900.162 a.m.u. 56: 56: Total charge in system 0.000 e 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (22 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 25 donors and 23 acceptors were found. 56: There are 41 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 652 pairs 56: Before cleaning: 662 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records and chain id changing. 56: 56: Merged chains into joint molecule definitions at 1 places. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 127 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 16 127 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (127 atoms, 16 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue MET12 as a ending terminus. 56: 56: Identified residue ASN13 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus MET-12: COO- 56: Start terminus ASN-13: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 255 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 256, now 256 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 12 cmap torsion pairs 56: 56: There are 662 dihedrals, 47 impropers, 460 angles 56: 649 pairs, 256 bonds and 0 virtual sites 56: 56: Total mass 1864.131 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 14 donors and 15 acceptors were found. 56: There are 20 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 441 pairs 56: Before cleaning: 446 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 211 pairs 56: Before cleaning: 216 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records and chain id changing. 56: 56: There are 2 chains and 0 blocks of water and 16 residues with 127 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 11 86 56: 56: 2 'C' 5 41 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (86 atoms, 11 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue MET12 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus MET-12: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 11 residues with 172 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 173, now 173 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 9 cmap torsion pairs 56: 56: There are 446 dihedrals, 29 impropers, 312 angles 56: 438 pairs, 173 bonds and 0 virtual sites 56: 56: Total mass 1262.488 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Processing chain 2 'C' (41 atoms, 5 residues) 56: 56: Identified residue ASN13 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ASN-13: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 5 residues with 83 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 83, now 83 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 3 cmap torsion pairs 56: 56: There are 216 dihedrals, 18 impropers, 148 angles 56: 211 pairs, 83 bonds and 0 virtual sites 56: 56: Total mass 601.643 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Including chain 1 in system: 172 atoms 11 residues 56: 56: Including chain 2 in system: 83 atoms 5 residues 56: 56: Now there are 255 atoms and 16 residues 56: 56: Total mass in system 1864.131 a.m.u. 56: 56: Total charge in system 0.000 e 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (19 ms) 56: [----------] 8 tests from ChainSep/Pdb2gmxTest (172 ms total) 56: 56: [----------] 4 tests from ChainChanges/Pdb2gmxTest 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 83 pairs 56: Before cleaning: 83 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 145 pairs 56: Before cleaning: 150 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb... 56: Read 'Fragments of peptides and ions', 47 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on changing chain id only (ignoring TER records). 56: 56: There are 2 chains and 0 blocks of water and 6 residues with 47 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 3 19 56: 56: 2 'B' 3 28 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (19 atoms, 3 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue ASP4 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus ASP-4: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 3 residues with 36 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 35, now 35 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 1 cmap torsion pairs 56: 56: There are 83 dihedrals, 6 impropers, 61 angles 56: 83 pairs, 35 bonds and 0 virtual sites 56: 56: Total mass 306.314 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Processing chain 2 'B' (28 atoms, 3 residues) 56: 56: Identified residue THR18 as a starting terminus. 56: 56: Identified residue TRP20 as a ending terminus. 56: Start terminus THR-18: NH3+ 56: End terminus TRP-20: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 3 residues with 57 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 58, now 58 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 1 cmap torsion pairs 56: 56: There are 150 dihedrals, 5 impropers, 103 angles 56: 142 pairs, 58 bonds and 0 virtual sites 56: 56: Total mass 404.468 a.m.u. 56: 56: Total charge -0.000 e 56: 56: Writing topology 56: 56: Including chain 1 in system: 36 atoms 3 residues 56: 56: Including chain 2 in system: 57 atoms 3 residues 56: 56: Now there are 93 atoms and 6 residues 56: 56: Total mass in system 710.782 a.m.u. 56: 56: Total charge in system -1.000 e 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (15 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 83 pairs 56: Before cleaning: 83 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 145 pairs 56: Before cleaning: 150 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb... 56: Read 'Fragments of peptides and ions', 47 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records only (ignoring chain id). 56: 56: There are 2 chains and 0 blocks of water and 6 residues with 47 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 3 19 56: 56: 2 'B' 3 28 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (19 atoms, 3 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue ASP4 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus ASP-4: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 3 residues with 36 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 35, now 35 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 1 cmap torsion pairs 56: 56: There are 83 dihedrals, 6 impropers, 61 angles 56: 83 pairs, 35 bonds and 0 virtual sites 56: 56: Total mass 306.314 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Processing chain 2 'B' (28 atoms, 3 residues) 56: 56: Identified residue THR18 as a starting terminus. 56: 56: Identified residue TRP20 as a ending terminus. 56: Start terminus THR-18: NH3+ 56: End terminus TRP-20: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 3 residues with 57 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 58, now 58 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 1 cmap torsion pairs 56: 56: There are 150 dihedrals, 5 impropers, 103 angles 56: 142 pairs, 58 bonds and 0 virtual sites 56: 56: Total mass 404.468 a.m.u. 56: 56: Total charge -0.000 e 56: 56: Writing topology 56: 56: Including chain 1 in system: 36 atoms 3 residues 56: 56: Including chain 2 in system: 57 atoms 3 residues 56: 56: Now there are 93 atoms and 6 residues 56: 56: Total mass in system 710.782 a.m.u. 56: 56: Total charge in system -1.000 e 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 83 pairs 56: Before cleaning: 83 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 145 pairs 56: Before cleaning: 150 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb... 56: Read 'Fragments of peptides and ions', 47 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 2 chains and 0 blocks of water and 6 residues with 47 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 3 19 56: 56: 2 'B' 3 28 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (19 atoms, 3 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue ASP4 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus ASP-4: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 3 residues with 36 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 35, now 35 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 1 cmap torsion pairs 56: 56: There are 83 dihedrals, 6 impropers, 61 angles 56: 83 pairs, 35 bonds and 0 virtual sites 56: 56: Total mass 306.314 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Processing chain 2 'B' (28 atoms, 3 residues) 56: 56: Identified residue THR18 as a starting terminus. 56: 56: Identified residue TRP20 as a ending terminus. 56: Start terminus THR-18: NH3+ 56: End terminus TRP-20: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 3 residues with 57 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 58, now 58 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 1 cmap torsion pairs 56: 56: There are 150 dihedrals, 5 impropers, 103 angles 56: 142 pairs, 58 bonds and 0 virtual sites 56: 56: Total mass 404.468 a.m.u. 56: 56: Total charge -0.000 e 56: 56: Writing topology 56: 56: Including chain 1 in system: 36 atoms 3 residues 56: 56: Including chain 2 in system: 57 atoms 3 residues 56: 56: Now there are 93 atoms and 6 residues 56: 56: Total mass in system 710.782 a.m.u. 56: 56: Total charge in system -1.000 e 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 83 pairs 56: Before cleaning: 83 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 145 pairs 56: Before cleaning: 150 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb... 56: Read 'Fragments of peptides and ions', 47 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records and chain id changing. 56: 56: There are 2 chains and 0 blocks of water and 6 residues with 47 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 3 19 56: 56: 2 'B' 3 28 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (19 atoms, 3 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue ASP4 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus ASP-4: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 3 residues with 36 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 35, now 35 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 1 cmap torsion pairs 56: 56: There are 83 dihedrals, 6 impropers, 61 angles 56: 83 pairs, 35 bonds and 0 virtual sites 56: 56: Total mass 306.314 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Processing chain 2 'B' (28 atoms, 3 residues) 56: 56: Identified residue THR18 as a starting terminus. 56: 56: Identified residue TRP20 as a ending terminus. 56: Start terminus THR-18: NH3+ 56: End terminus TRP-20: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 3 residues with 57 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 58, now 58 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 1 cmap torsion pairs 56: 56: There are 150 dihedrals, 5 impropers, 103 angles 56: 142 pairs, 58 bonds and 0 virtual sites 56: 56: Total mass 404.468 a.m.u. 56: 56: Total charge -0.000 e 56: 56: Writing topology 56: 56: Including chain 1 in system: 36 atoms 3 residues 56: 56: Including chain 2 in system: 57 atoms 3 residues 56: 56: Now there are 93 atoms and 6 residues 56: 56: Total mass in system 710.782 a.m.u. 56: 56: Total charge in system -1.000 e 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) 56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (62 ms total) 56: 56: [----------] 4 tests from Cyclic/Pdb2gmxTest 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: WARNING: all CONECT records are ignored 56: Chain identifier 'Q' is used in two non-sequential blocks. They will be treated as separate chains unless you reorder your file. 56: 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 6040 pairs 56: Before cleaning: 6605 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 6040 pairs 56: Before cleaning: 6605 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-rna.pdb... 56: Read 'L1 RIBOZYME RNA LIGASE', 3087 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: Chain identifier 'Q' is used in two non-sequential blocks. They will be treated as separate chains unless you reorder your file. 56: 56: Moved all the water blocks to the end 56: 56: There are 3 chains and 2 blocks of water and 175 residues with 3087 atoms 56: 56: chain #res #atoms 56: 56: 1 'P' 71 1527 56: 56: 2 'Q' 71 1527 56: 56: 3 'Q' 7 7 56: 56: 4 ' ' 10 10 (only water) 56: 56: 5 ' ' 16 16 (only water) 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'P' (1527 atoms, 71 residues) 56: 56: Identified residue G1 as a starting terminus. 56: 56: Identified residue U71 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 71 residues with 2297 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 2481, now 2481 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 6605 dihedrals, 183 impropers, 4434 angles 56: 5827 pairs, 2481 bonds and 0 virtual sites 56: 56: Total mass 22984.514 a.m.u. 56: 56: Total charge -71.000 e 56: 56: Writing topology 56: 56: Processing chain 2 'Q' (1527 atoms, 71 residues) 56: 56: Identified residue G1 as a starting terminus. 56: 56: Identified residue U71 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 71 residues with 2297 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 2481, now 2481 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 6605 dihedrals, 183 impropers, 4434 angles 56: 5827 pairs, 2481 bonds and 0 virtual sites 56: 56: Total mass 22984.514 a.m.u. 56: 56: Total charge -71.000 e 56: 56: Writing topology 56: 56: Processing chain 3 'Q' (7 atoms, 7 residues) 56: 56: Residue MG72 has type 'Ion', assuming it is not linked into a chain. 56: 56: Residue MG73 has type 'Ion', assuming it is not linked into a chain. 56: 56: Residue MG74 has type 'Ion', assuming it is not linked into a chain. 56: 56: Residue MG75 has type 'Ion', assuming it is not linked into a chain. 56: 56: Residue MG76 has type 'Ion', assuming it is not linked into a chain. 56: 56: Disabling further notes about ions. 56: 56: Problem with chain definition, or missing terminal residues. This chain does not appear to contain a recognized chain molecule. If this is incorrect, you can edit residuetypes.dat to modify the behavior. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 7 residues with 7 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: No bonds 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 0 dihedrals, 0 impropers, 0 angles 56: 0 pairs, 0 bonds and 0 virtual sites 56: 56: Total mass 170.135 a.m.u. 56: 56: Total charge 14.000 e 56: 56: Writing topology 56: 56: Processing chain 4 (10 atoms, 10 residues) 56: 56: Problem with chain definition, or missing terminal residues. This chain does not appear to contain a recognized chain molecule. If this is incorrect, you can edit residuetypes.dat to modify the behavior. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 10 residues with 30 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 30, now 30 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 0 dihedrals, 0 impropers, 30 angles 56: 0 pairs, 30 bonds and 0 virtual sites 56: 56: Total mass 180.154 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Processing chain 5 (16 atoms, 16 residues) 56: 56: Problem with chain definition, or missing terminal residues. This chain does not appear to contain a recognized chain molecule. If this is incorrect, you can edit residuetypes.dat to modify the behavior. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 48 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 48, now 48 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 0 dihedrals, 0 impropers, 48 angles 56: 0 pairs, 48 bonds and 0 virtual sites 56: 56: Total mass 288.246 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Including chain 1 in system: 2297 atoms 71 residues 56: 56: Including chain 2 in system: 2297 atoms 71 residues 56: 56: Including chain 3 in system: 7 atoms 7 residues 56: 56: Including chain 4 in system: 30 atoms 10 residues 56: 56: Including chain 5 in system: 48 atoms 16 residues 56: 56: Now there are 4679 atoms and 175 residues 56: 56: Total mass in system 46607.562 a.m.u. 56: 56: Total charge in system -128.000 e 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-rna.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (172 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 2325 pairs 56: Before cleaning: 2325 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-prot.pdb... 56: Read 'CARNOCYCLIN-A', 413 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 60 residues with 413 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 60 413 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (413 atoms, 60 residues) 56: 56: Identified residue LEU1 as a starting terminus. 56: 56: Identified residue LEU60 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 60 residues with 878 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 880, now 880 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 60 cmap torsion pairs 56: 56: There are 2325 dihedrals, 137 impropers, 1614 angles 56: 2319 pairs, 880 bonds and 0 virtual sites 56: 56: Total mass 5866.087 a.m.u. 56: 56: Total charge 4.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-prot.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (46 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: WARNING: all CONECT records are ignored 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 12080 pairs 56: Before cleaning: 13210 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-rna.pdb... 56: Read 'L1 RIBOZYME RNA LIGASE', 3087 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: Moved all the water blocks to the end 56: 56: Merged chains into joint molecule definitions at 2 places. 56: 56: There are 1 chains and 2 blocks of water and 175 residues with 3087 atoms 56: 56: chain #res #atoms 56: 56: 1 'P' 149 3061 56: 56: 2 ' ' 10 10 (only water) 56: 56: 3 ' ' 16 16 (only water) 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'P' (3061 atoms, 149 residues) 56: 56: Identified residue G1 as a starting terminus. 56: 56: Identified residue U71 as a ending terminus. 56: 56: Identified residue G1 as a starting terminus. 56: 56: Identified residue U71 as a ending terminus. 56: 56: Residue MG72 has type 'Ion', assuming it is not linked into a chain. 56: 56: Residue MG73 has type 'Ion', assuming it is not linked into a chain. 56: 56: Residue MG74 has type 'Ion', assuming it is not linked into a chain. 56: 56: Residue MG75 has type 'Ion', assuming it is not linked into a chain. 56: 56: Residue MG76 has type 'Ion', assuming it is not linked into a chain. 56: 56: Disabling further notes about ions. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 149 residues with 4601 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 4962, now 4962 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 13210 dihedrals, 366 impropers, 8868 angles 56: 11654 pairs, 4962 bonds and 0 virtual sites 56: 56: Total mass 46139.162 a.m.u. 56: 56: Total charge -128.000 e 56: 56: Writing topology 56: 56: Processing chain 2 (10 atoms, 10 residues) 56: 56: Problem with chain definition, or missing terminal residues. This chain does not appear to contain a recognized chain molecule. If this is incorrect, you can edit residuetypes.dat to modify the behavior. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 10 residues with 30 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 30, now 30 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 0 dihedrals, 0 impropers, 30 angles 56: 0 pairs, 30 bonds and 0 virtual sites 56: 56: Total mass 180.154 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Processing chain 3 (16 atoms, 16 residues) 56: 56: Problem with chain definition, or missing terminal residues. This chain does not appear to contain a recognized chain molecule. If this is incorrect, you can edit residuetypes.dat to modify the behavior. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 48 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 48, now 48 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 0 dihedrals, 0 impropers, 48 angles 56: 0 pairs, 48 bonds and 0 virtual sites 56: 56: Total mass 288.246 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Including chain 1 in system: 4601 atoms 149 residues 56: 56: Including chain 2 in system: 30 atoms 10 residues 56: 56: Including chain 3 in system: 48 atoms 16 residues 56: 56: Now there are 4679 atoms and 175 residues 56: 56: Total mass in system 46607.562 a.m.u. 56: 56: Total charge in system -128.000 e 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-rna.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (595 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 2325 pairs 56: Before cleaning: 2325 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-prot.pdb... 56: Read 'CARNOCYCLIN-A', 413 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 60 residues with 413 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 60 413 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (413 atoms, 60 residues) 56: 56: Identified residue LEU1 as a starting terminus. 56: 56: Identified residue LEU60 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 60 residues with 878 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 880, now 880 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 60 cmap torsion pairs 56: 56: There are 2325 dihedrals, 137 impropers, 1614 angles 56: 2319 pairs, 880 bonds and 0 virtual sites 56: 56: Total mass 5866.087 a.m.u. 56: 56: Total charge 4.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-prot.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (428 ms) 56: [----------] 4 tests from Cyclic/Pdb2gmxTest (1244 ms total) 56: 56: [----------] Global test environment tear-down 56: [==========] 39 tests from 6 test suites ran. (2195 ms total) 56: [ PASSED ] 39 tests. 56/92 Test #56: Pdb2gmx3Test .............................. Passed 2.21 sec test 57 Start 57: CorrelationsTest 57: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/correlations-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/CorrelationsTest.xml" 57: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/correlationfunctions/tests 57: Test timeout computed to be: 30 57: [==========] Running 21 tests from 3 test suites. 57: [----------] Global test environment set-up. 57: [----------] 10 tests from AutocorrTest 57: [ RUN ] AutocorrTest.EacNormal 57: [ OK ] AutocorrTest.EacNormal (37 ms) 57: [ RUN ] AutocorrTest.EacNoNormalize 57: [ OK ] AutocorrTest.EacNoNormalize (24 ms) 57: [ RUN ] AutocorrTest.EacCos 57: [ OK ] AutocorrTest.EacCos (47 ms) 57: [ RUN ] AutocorrTest.EacVector 57: [ OK ] AutocorrTest.EacVector (67 ms) 57: [ RUN ] AutocorrTest.EacRcross 57: [ OK ] AutocorrTest.EacRcross (154 ms) 57: [ RUN ] AutocorrTest.EacP0 57: [ OK ] AutocorrTest.EacP0 (133 ms) 57: [ RUN ] AutocorrTest.EacP1 57: [ OK ] AutocorrTest.EacP1 (71 ms) 57: [ RUN ] AutocorrTest.EacP2 57: [ OK ] AutocorrTest.EacP2 (141 ms) 57: [ RUN ] AutocorrTest.EacP3 57: [ OK ] AutocorrTest.EacP3 (2 ms) 57: [ RUN ] AutocorrTest.EacP4 57: [ OK ] AutocorrTest.EacP4 (115 ms) 57: [----------] 10 tests from AutocorrTest (797 ms total) 57: 57: [----------] 10 tests from ExpfitTest 57: [ RUN ] ExpfitTest.EffnEXP1 57: [ OK ] ExpfitTest.EffnEXP1 (0 ms) 57: [ RUN ] ExpfitTest.EffnEXP2 57: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 57: [ RUN ] ExpfitTest.EffnEXPEXP 57: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) 57: [ RUN ] ExpfitTest.EffnEXP5 57: [ OK ] ExpfitTest.EffnEXP5 (2 ms) 57: [ RUN ] ExpfitTest.EffnEXP7 57: [ OK ] ExpfitTest.EffnEXP7 (1 ms) 57: [ RUN ] ExpfitTest.EffnEXP9 57: [ OK ] ExpfitTest.EffnEXP9 (8 ms) 57: [ RUN ] ExpfitTest.EffnERF 57: [ OK ] ExpfitTest.EffnERF (1 ms) 57: [ RUN ] ExpfitTest.EffnERREST 57: [ OK ] ExpfitTest.EffnERREST (1 ms) 57: [ RUN ] ExpfitTest.EffnVAC 57: [ OK ] ExpfitTest.EffnVAC (3 ms) 57: [ RUN ] ExpfitTest.EffnPRES 57: [ OK ] ExpfitTest.EffnPRES (8 ms) 57: [----------] 10 tests from ExpfitTest (29 ms total) 57: 57: [----------] 1 test from ManyAutocorrelationTest 57: [ RUN ] ManyAutocorrelationTest.Empty 57: [ OK ] ManyAutocorrelationTest.Empty (0 ms) 57: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 57: 57: [----------] Global test environment tear-down 57: [==========] 21 tests from 3 test suites ran. (831 ms total) 57: [ PASSED ] 21 tests. 57/92 Test #57: CorrelationsTest .......................... Passed 0.84 sec test 58 Start 58: AnalysisDataUnitTests 58: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/analysisdata-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/AnalysisDataUnitTests.xml" 58: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests 58: Test timeout computed to be: 30 58: [==========] Running 69 tests from 14 test suites. 58: [----------] Global test environment set-up. 58: [----------] 3 tests from AnalysisDataInitializationTest 58: [ RUN ] AnalysisDataInitializationTest.BasicInitialization 58: [ OK ] AnalysisDataInitializationTest.BasicInitialization (0 ms) 58: [ RUN ] AnalysisDataInitializationTest.ChecksMultiColumnModules 58: [ OK ] AnalysisDataInitializationTest.ChecksMultiColumnModules (0 ms) 58: [ RUN ] AnalysisDataInitializationTest.ChecksMultipointModules 58: [ OK ] AnalysisDataInitializationTest.ChecksMultipointModules (0 ms) 58: [----------] 3 tests from AnalysisDataInitializationTest (0 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/0, where TypeParam = gmx::test::(anonymous namespace)::SimpleInputData 58: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly 58: [ OK ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.CallsColumnModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/0.CallsColumnModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectlyWithOutOfOrderFrames 58: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.FullStorageWorks 58: [ OK ] AnalysisDataCommonTest/0.FullStorageWorks (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData 58: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) 58: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = gmx::test::(anonymous namespace)::DataSetsInputData 58: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.CallsParallelModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/1.CallsParallelModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly 58: [ OK ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames 58: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.FullStorageWorks 58: [ OK ] AnalysisDataCommonTest/1.FullStorageWorks (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData 58: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) 58: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = gmx::test::(anonymous namespace)::MultipointInputData 58: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.CallsParallelModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/2.CallsParallelModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly 58: [ OK ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames 58: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.FullStorageWorks 58: [ OK ] AnalysisDataCommonTest/2.FullStorageWorks (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData 58: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) 58: [----------] 8 tests from AnalysisDataCommonTest/2 (2 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = gmx::test::(anonymous namespace)::MultipointDataSetsInputData 58: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/3.CallsModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly 58: [ OK ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames 58: [ OK ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.FullStorageWorks 58: [ OK ] AnalysisDataCommonTest/3.FullStorageWorks (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData 58: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) 58: [----------] 8 tests from AnalysisDataCommonTest/3 (2 ms total) 58: 58: [----------] 4 tests from AnalysisArrayDataTest 58: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly 58: [ OK ] AnalysisArrayDataTest.CallsModuleCorrectly (0 ms) 58: [ RUN ] AnalysisArrayDataTest.StorageWorks 58: [ OK ] AnalysisArrayDataTest.StorageWorks (0 ms) 58: [ RUN ] AnalysisArrayDataTest.CanSetXAxis 58: [ OK ] AnalysisArrayDataTest.CanSetXAxis (0 ms) 58: [ RUN ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount 58: [ OK ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount (0 ms) 58: [----------] 4 tests from AnalysisArrayDataTest (0 ms total) 58: 58: [----------] 6 tests from AverageModuleTest 58: [ RUN ] AverageModuleTest.BasicTest 58: [ OK ] AverageModuleTest.BasicTest (0 ms) 58: [ RUN ] AverageModuleTest.HandlesMultipointData 58: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) 58: [ RUN ] AverageModuleTest.HandlesMultipleDataSets 58: [ OK ] AverageModuleTest.HandlesMultipleDataSets (0 ms) 58: [ RUN ] AverageModuleTest.HandlesDataSetAveraging 58: [ OK ] AverageModuleTest.HandlesDataSetAveraging (0 ms) 58: [ RUN ] AverageModuleTest.CanCustomizeXAxis 58: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 58: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 58: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) 58: [----------] 6 tests from AverageModuleTest (2 ms total) 58: 58: [----------] 2 tests from FrameAverageModuleTest 58: [ RUN ] FrameAverageModuleTest.BasicTest 58: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 58: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 58: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) 58: [----------] 2 tests from FrameAverageModuleTest (0 ms total) 58: 58: [----------] 7 tests from AnalysisHistogramSettingsTest 58: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins 58: [ OK ] AnalysisHistogramSettingsTest.InitializesFromBins (0 ms) 58: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBinsWithIntegerBins 58: [ OK ] AnalysisHistogramSettingsTest.InitializesFromBinsWithIntegerBins (0 ms) 58: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCount 58: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCount (0 ms) 58: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidth 58: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidth (0 ms) 58: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCountAndIntegerBins 58: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCountAndIntegerBins (0 ms) 58: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidthAndIntegerBins 58: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidthAndIntegerBins (0 ms) 58: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithRoundedRange 58: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithRoundedRange (0 ms) 58: [----------] 7 tests from AnalysisHistogramSettingsTest (0 ms total) 58: 58: [----------] 2 tests from SimpleHistogramModuleTest 58: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectly 58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) 58: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll 58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 58: [----------] 2 tests from SimpleHistogramModuleTest (1 ms total) 58: 58: [----------] 3 tests from WeightedHistogramModuleTest 58: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly 58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (0 ms) 58: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll 58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 58: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets 58: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) 58: [----------] 3 tests from WeightedHistogramModuleTest (1 ms total) 58: 58: [----------] 3 tests from BinAverageModuleTest 58: [ RUN ] BinAverageModuleTest.ComputesCorrectly 58: [ OK ] BinAverageModuleTest.ComputesCorrectly (0 ms) 58: [ RUN ] BinAverageModuleTest.ComputesCorrectlyWithAll 58: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 58: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets 58: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) 58: [----------] 3 tests from BinAverageModuleTest (1 ms total) 58: 58: [----------] 4 tests from AbstractAverageHistogramTest 58: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly 58: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (0 ms) 58: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram 58: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms) 58: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth 58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 58: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) 58: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total) 58: 58: [----------] 3 tests from LifetimeModuleTest 58: [ RUN ] LifetimeModuleTest.BasicTest 58: [ OK ] LifetimeModuleTest.BasicTest (0 ms) 58: [ RUN ] LifetimeModuleTest.CumulativeTest 58: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 58: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 58: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) 58: [----------] 3 tests from LifetimeModuleTest (1 ms total) 58: 58: [----------] Global test environment tear-down 58: [==========] 69 tests from 14 test suites ran. (21 ms total) 58: [ PASSED ] 69 tests. 58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.03 sec test 59 Start 59: CoordinateIOTests 59: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/coordinateio-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/CoordinateIOTests.xml" 59: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests 59: Test timeout computed to be: 30 59: [==========] Running 67 tests from 20 test suites. 59: [----------] Global test environment set-up. 59: [----------] 1 test from OutputSelectorDeathTest 59: [ RUN ] OutputSelectorDeathTest.RejectsBadSelection 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (2 ms) 59: [----------] 1 test from OutputSelectorDeathTest (2 ms total) 59: 59: [----------] 5 tests from TrajectoryFrameWriterTest 59: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (1 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (1 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (2 ms) 59: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 59: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) 59: [----------] 5 tests from TrajectoryFrameWriterTest (6 ms total) 59: 59: [----------] 5 tests from OutputAdapterContainer 59: [ RUN ] OutputAdapterContainer.MakeEmpty 59: [ OK ] OutputAdapterContainer.MakeEmpty (0 ms) 59: [ RUN ] OutputAdapterContainer.AddAdapter 59: [ OK ] OutputAdapterContainer.AddAdapter (0 ms) 59: [ RUN ] OutputAdapterContainer.RejectBadAdapter 59: [ OK ] OutputAdapterContainer.RejectBadAdapter (0 ms) 59: [ RUN ] OutputAdapterContainer.RejectDuplicateAdapter 59: [ OK ] OutputAdapterContainer.RejectDuplicateAdapter (0 ms) 59: [ RUN ] OutputAdapterContainer.AcceptMultipleAdapters 59: [ OK ] OutputAdapterContainer.AcceptMultipleAdapters (0 ms) 59: [----------] 5 tests from OutputAdapterContainer (0 ms total) 59: 59: [----------] 3 tests from RegisterFrameConverterTest 59: [ RUN ] RegisterFrameConverterTest.NoConverterWorks 59: [ OK ] RegisterFrameConverterTest.NoConverterWorks (0 ms) 59: [ RUN ] RegisterFrameConverterTest.RegistrationWorks 59: [ OK ] RegisterFrameConverterTest.RegistrationWorks (0 ms) 59: [ RUN ] RegisterFrameConverterTest.NewConverterCanInvalidateGuarantees 59: [ OK ] RegisterFrameConverterTest.NewConverterCanInvalidateGuarantees (0 ms) 59: [----------] 3 tests from RegisterFrameConverterTest (0 ms total) 59: 59: [----------] 5 tests from FlagTest 59: [ RUN ] FlagTest.CanSetSimpleFlag 59: [ OK ] FlagTest.CanSetSimpleFlag (0 ms) 59: [ RUN ] FlagTest.CanAddNewBox 59: [ OK ] FlagTest.CanAddNewBox (0 ms) 59: [ RUN ] FlagTest.SetsImplicitPrecisionChange 59: [ OK ] FlagTest.SetsImplicitPrecisionChange (0 ms) 59: [ RUN ] FlagTest.SetsImplicitStartTimeChange 59: [ OK ] FlagTest.SetsImplicitStartTimeChange (0 ms) 59: [ RUN ] FlagTest.SetsImplicitTimeStepChange 59: [ OK ] FlagTest.SetsImplicitTimeStepChange (0 ms) 59: [----------] 5 tests from FlagTest (0 ms total) 59: 59: [----------] 5 tests from SetAtomsTest 59: [ RUN ] SetAtomsTest.RemovesExistingAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] SetAtomsTest.RemovesExistingAtoms (1 ms) 59: [ RUN ] SetAtomsTest.AddsNewAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] SetAtomsTest.AddsNewAtoms (1 ms) 59: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (1 ms) 59: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (1 ms) 59: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) 59: [----------] 5 tests from SetAtomsTest (6 ms total) 59: 59: [----------] 2 tests from SetBothTimeTest 59: [ RUN ] SetBothTimeTest.StartTimeZeroWorks 59: [ OK ] SetBothTimeTest.StartTimeZeroWorks (0 ms) 59: [ RUN ] SetBothTimeTest.SetStartTimeNonZeroWorks 59: [ OK ] SetBothTimeTest.SetStartTimeNonZeroWorks (0 ms) 59: [----------] 2 tests from SetBothTimeTest (0 ms total) 59: 59: [----------] 2 tests from SetStartTimeTest 59: [ RUN ] SetStartTimeTest.WorksWithNonZeroStart 59: [ OK ] SetStartTimeTest.WorksWithNonZeroStart (0 ms) 59: [ RUN ] SetStartTimeTest.WorksWithZeroStart 59: [ OK ] SetStartTimeTest.WorksWithZeroStart (0 ms) 59: [----------] 2 tests from SetStartTimeTest (0 ms total) 59: 59: [----------] 1 test from SetTimeStepTest 59: [ RUN ] SetTimeStepTest.SetTimeStepWorks 59: [ OK ] SetTimeStepTest.SetTimeStepWorks (0 ms) 59: [----------] 1 test from SetTimeStepTest (0 ms total) 59: 59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (1 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (1 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (1 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (1 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (1 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) 59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (8 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (1 ms) 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (1 ms) 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) 59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (3 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 59: [ OK ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 (0 ms) 59: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/1 59: [ OK ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/1 (0 ms) 59: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/2 59: [ OK ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/2 (0 ms) 59: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles (0 ms total) 59: 59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/0 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (2 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) 59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (9 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (1 ms) 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (1 ms) 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) 59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (4 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 59: [ OK ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 (0 ms) 59: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/1 59: [ OK ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/1 (0 ms) 59: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/2 59: [ OK ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/2 (0 ms) 59: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles (0 ms total) 59: 59: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles 59: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/0 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (1 ms) 59: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) 59: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (2 ms total) 59: 59: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 59: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 (0 ms) 59: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/1 59: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/1 (0 ms) 59: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/2 59: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/2 (0 ms) 59: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/3 59: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/3 (0 ms) 59: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles (0 ms total) 59: 59: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles 59: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms) 59: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) 59: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (2 ms total) 59: 59: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 59: [ OK ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 (0 ms) 59: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/1 59: [ OK ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/1 (0 ms) 59: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/2 59: [ OK ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/2 (0 ms) 59: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/3 59: [ OK ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/3 (0 ms) 59: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles (0 ms total) 59: 59: [----------] 4 tests from ModuleSupported/NoOptionalOutput 59: [ RUN ] ModuleSupported/NoOptionalOutput.Works/0 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (1 ms) 59: [ RUN ] ModuleSupported/NoOptionalOutput.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (1 ms) 59: [ RUN ] ModuleSupported/NoOptionalOutput.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (1 ms) 59: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) 59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (5 ms total) 59: 59: [----------] Global test environment tear-down 59: [==========] 67 tests from 20 test suites ran. (54 ms total) 59: [ PASSED ] 67 tests. 59/92 Test #59: CoordinateIOTests ......................... Passed 0.07 sec test 60 Start 60: TrajectoryAnalysisUnitTests 60: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/trajectoryanalysis-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/TrajectoryAnalysisUnitTests.xml" 60: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests 60: Test timeout computed to be: 1920 60: [==========] Running 393 tests from 21 test suites. 60: [----------] Global test environment set-up. 60: [----------] 11 tests from AngleModuleTest 60: [ RUN ] AngleModuleTest.ComputesSimpleAngles 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.ComputesSimpleAngles (235 ms) 60: [ RUN ] AngleModuleTest.ComputesDihedrals 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.ComputesDihedrals (1 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.ComputesVectorPairAngles (1 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) 60: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (1 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 60: Reading frames from gro file 'Test system for different angles', 33 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms) 60: [ RUN ] AngleModuleTest.ComputesMultipleAngles 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.ComputesMultipleAngles (1 ms) 60: [ RUN ] AngleModuleTest.HandlesDynamicSelections 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) 60: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) 60: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) 60: [----------] 11 tests from AngleModuleTest (250 ms total) 60: 60: [----------] 5 tests from ClustsizeTest 60: [ RUN ] ClustsizeTest.NoMolDefaultCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 60: There is one group in the index 60: '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Total number of atoms in clusters = 24 60: cmid: 2, cmax: 4, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (26 ms) 60: [ RUN ] ClustsizeTest.NoMolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 60: There is one group in the index 60: '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Total number of atoms in clusters = 24 60: cmid: 1, cmax: 6, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (211 ms) 60: [ RUN ] ClustsizeTest.MolDefaultCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (2 ms) 60: [ RUN ] ClustsizeTest.MolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Total number of atoms in clusters = 8 60: cmid: 1, cmax: 6, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (156 ms) 60: [ RUN ] ClustsizeTest.MolCSize 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 60: 50%100%[ OK ] ClustsizeTest.MolCSize (65 ms) 60: [----------] 5 tests from ClustsizeTest (462 ms total) 60: 60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (0 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory 60: Reading frames from gro file 'Test system', 8 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 60: Reading frames from gro file 'Test system', 8 atoms. 60: Reading frame 0 time 0.000 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) 60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (4 ms total) 60: 60: [----------] 4 tests from ConvertTrjModuleTest 60: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (6 ms) 60: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (4 ms) 60: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (1 ms) 60: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) 60: [----------] 4 tests from ConvertTrjModuleTest (13 ms total) 60: 60: [----------] 6 tests from DistanceModuleTest 60: [ RUN ] DistanceModuleTest.ComputesDistances 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: atomname S1 S2: 60: Number of samples: 5 60: Average distance: 1.43246 nm 60: Standard deviation: 0.96700 nm 60: [ OK ] DistanceModuleTest.ComputesDistances (1 ms) 60: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: atomname S1 S2: 60: Number of samples: 5 60: Average distance: 1.43246 nm 60: Standard deviation: 0.96700 nm 60: resindex 1 to 4 and atomname CB merge resindex 2 to 5 and atomname CB: 60: Number of samples: 4 60: Average distance: 1.81066 nm 60: Standard deviation: 0.79289 nm 60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) 60: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: atomname S1 S2 and res_cog x < 2.8: 60: Number of samples: 3 60: Average distance: 1.72076 nm 60: Standard deviation: 1.24839 nm 60: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: Contacts: 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm 60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: SuccessiveContacts: 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm 60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (3 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: ManyContacts: 60: Number of samples: 10 60: Average distance: 1.82913 nm 60: Standard deviation: 0.78478 nm 60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (3 ms) 60: [----------] 6 tests from DistanceModuleTest (16 ms total) 60: 60: [----------] 2 tests from ExtractClusterModuleTest 60: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms 60: trr version: GMX_trn_file (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 60: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (3 ms) 60: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (2 ms) 60: [----------] 2 tests from ExtractClusterModuleTest (5 ms total) 60: 60: [----------] 2 tests from FreeVolumeModuleTest 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 60: from the source below. This means the results may be different 60: compared to previous GROMACS versions. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. Bondi 60: van der Waals Volumes and Radii 60: J. Phys. Chem. (1964) 60: DOI: 10.1021/j100785a001 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Could not determine VDW radius for CO2-RM. Set to zero. 60: Could not determine VDW radius for CO2-RM. Set to zero. 60: Could not determine VDW radius for CO2-RM. Set to zero. 60: Could not determine VDW radius for CO2-RM. Set to zero. 60: Could not determine VDW radius for CO2-RM. Set to zero. 60: Could not determine VDW radius for CO2-RM. Set to zero. 60: Could not determine VDW radius for CO2-RM. Set to zero. 60: Could not determine VDW radius for CO2-RM. Set to zero. 60: Could not determine VDW radius for CO2-RM. Set to zero. 60: Could not determine VDW radius for 40 particles. These were set to zero. 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: cutoff = 0.18 nm 60: probe_radius = 0 nm 60: seed = 13 60: ninsert = 1000 probes per nm^3 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. Bondi 60: van der Waals Volumes and Radii 60: J. Phys. Chem. (1964) 60: DOI: 10.1021/j100785a001 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: Tuanan C. Lourenco, Mariny F. C. Coelho, Teodorico C. Ramalho, David van der 60: Spoel, Luciano T. Costa 60: Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium 60: Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View 60: Environ. Sci. Technol. (2013) 60: DOI: 10.1021/es4020986 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Free volume 38.02 +/- 0.00 % 60: Total volume 68.92 +/- 0.00 nm^3 60: Number of molecules 340 total mass 63491.38 Dalton 60: Average molar mass: 186.74 Dalton 60: Density rho: 1529.71 +/- 0.00 nm^3 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 60: Fractional free volume 0.194 +/- 0.000 60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (46 ms) 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 60: from the source below. This means the results may be different 60: compared to previous GROMACS versions. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. Bondi 60: van der Waals Volumes and Radii 60: J. Phys. Chem. (1964) 60: DOI: 10.1021/j100785a001 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: cutoff = 0.18 nm 60: probe_radius = 0 nm 60: seed = 17 60: ninsert = 1000 probes per nm^3 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. Bondi 60: van der Waals Volumes and Radii 60: J. Phys. Chem. (1964) 60: DOI: 10.1021/j100785a001 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: Tuanan C. Lourenco, Mariny F. C. Coelho, Teodorico C. Ramalho, David van der 60: Spoel, Luciano T. Costa 60: Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium 60: Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View 60: Environ. Sci. Technol. (2013) 60: DOI: 10.1021/es4020986 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Free volume 38.48 +/- 0.00 % 60: Total volume 68.92 +/- 0.00 nm^3 60: Number of molecules 340 total mass 63491.38 Dalton 60: Average molar mass: 186.74 Dalton 60: Density rho: 1529.71 +/- 0.00 nm^3 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 60: Fractional free volume 0.200 +/- 0.000 60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (47 ms) 60: [----------] 2 tests from FreeVolumeModuleTest (93 ms total) 60: 60: [----------] 13 tests from MsdModuleTest 60: [ RUN ] MsdModuleTest.threeDimensionalDiffusion 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (2 ms) 60: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] MsdModuleTest.twoDimensionalDiffusion (1 ms) 60: [ RUN ] MsdModuleTest.oneDimensionalDiffusion 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] MsdModuleTest.oneDimensionalDiffusion (1 ms) 60: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (1 ms) 60: [ RUN ] MsdModuleTest.multipleGroupsWork 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: 60: For a correct single-point energy evaluation with nsteps = 0, use 60: continuation = yes to avoid constraining the input coordinates. 60: 60: Generating 1-4 interactions: fudge = 0.5 60: 60: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 60: For energy conservation with LINCS, lincs_iter should be 2 or larger. 60: 60: 60: Number of degrees of freedom in T-Coupling group rest is 1818.00 60: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 60: 60: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: 60: NVE simulation: will use the initial temperature of 288.764 K for 60: determining the Verlet buffer size 60: 60: 60: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: 60: There are 9 non-linear virtual site constructions. Their contribution to 60: the energy error is approximated. In most cases this does not affect the 60: error significantly. 60: 60: 60: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: 60: You are using a plain Coulomb cut-off, which might produce artifacts. 60: You might want to consider using PME electrostatics. 60: 60: 60: 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 60: Setting the LD random seed to -142671873 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: 60: Generated 2145 of the 2145 1-4 parameter combinations 60: 60: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 60: 60: Excluding 2 bonded neighbours molecule type 'SOL' 60: 60: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 60: 60: Cleaning up constraints and constant bonded interactions with virtual sites 60: 60: Converted 15 Bonds with virtual sites to connections, 7 left 60: 60: Removed 18 Angles with virtual sites, 21 left 60: 60: Removed 10 Proper Dih.s with virtual sites, 44 left 60: 60: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 60: 60: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 60: 60: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 60: 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data 60: [ OK ] MsdModuleTest.multipleGroupsWork (24 ms) 60: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: 60: For a correct single-point energy evaluation with nsteps = 0, use 60: continuation = yes to avoid constraining the input coordinates. 60: 60: Generating 1-4 interactions: fudge = 0.5 60: 60: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 60: For energy conservation with LINCS, lincs_iter should be 2 or larger. 60: 60: 60: Number of degrees of freedom in T-Coupling group rest is 1818.00 60: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 60: 60: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: 60: NVE simulation: will use the initial temperature of 288.764 K for 60: determining the Verlet buffer size 60: 60: 60: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: 60: There are 9 non-linear virtual site constructions. Their contribution to 60: the energy error is approximated. In most cases this does not affect the 60: error significantly. 60: 60: 60: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: 60: You are using a plain Coulomb cut-off, which might produce artifacts. 60: You might want to consider using PME electrostatics. 60: 60: 60: 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 0.100 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 60: Analyzed 21 frames, last time 2.000 60: Setting the LD random seed to -9076745 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: 60: Generated 2145 of the 2145 1-4 parameter combinations 60: 60: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 60: 60: Excluding 2 bonded neighbours molecule type 'SOL' 60: 60: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 60: 60: Cleaning up constraints and constant bonded interactions with virtual sites 60: 60: Converted 15 Bonds with virtual sites to connections, 7 left 60: 60: Removed 18 Angles with virtual sites, 21 left 60: 60: Removed 10 Proper Dih.s with virtual sites, 44 left 60: 60: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 60: 60: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 60: 60: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 60: 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data 60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (18 ms) 60: [ RUN ] MsdModuleTest.trestartLessThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: 60: For a correct single-point energy evaluation with nsteps = 0, use 60: continuation = yes to avoid constraining the input coordinates. 60: 60: Generating 1-4 interactions: fudge = 0.5 60: 60: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 60: For energy conservation with LINCS, lincs_iter should be 2 or larger. 60: 60: 60: Number of degrees of freedom in T-Coupling group rest is 1818.00 60: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 60: 60: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: 60: NVE simulation: will use the initial temperature of 288.764 K for 60: determining the Verlet buffer size 60: 60: 60: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: 60: There are 9 non-linear virtual site constructions. Their contribution to 60: the energy error is approximated. In most cases this does not affect the 60: error significantly. 60: 60: 60: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: 60: You are using a plain Coulomb cut-off, which might produce artifacts. 60: You might want to consider using PME electrostatics. 60: 60: 60: 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -42086417 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: 60: Generated 2145 of the 2145 1-4 parameter combinations 60: 60: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 60: 60: Excluding 2 bonded neighbours molecule type 'SOL' 60: 60: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 60: 60: Cleaning up constraints and constant bonded interactions with virtual sites 60: 60: Converted 15 Bonds with virtual sites to connections, 7 left 60: 60: Removed 18 Angles with virtual sites, 21 left 60: 60: Removed 10 Proper Dih.s with virtual sites, 44 left 60: 60: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 60: 60: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 60: 60: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 60: 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data 60: [ OK ] MsdModuleTest.trestartLessThanDt (12 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: 60: For a correct single-point energy evaluation with nsteps = 0, use 60: continuation = yes to avoid constraining the input coordinates. 60: 60: Generating 1-4 interactions: fudge = 0.5 60: 60: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 60: For energy conservation with LINCS, lincs_iter should be 2 or larger. 60: 60: 60: Number of degrees of freedom in T-Coupling group rest is 1818.00 60: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 60: 60: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: 60: NVE simulation: will use the initial temperature of 288.764 K for 60: determining the Verlet buffer size 60: 60: 60: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: 60: There are 9 non-linear virtual site constructions. Their contribution to 60: the energy error is approximated. In most cases this does not affect the 60: error significantly. 60: 60: 60: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: 60: You are using a plain Coulomb cut-off, which might produce artifacts. 60: You might want to consider using PME electrostatics. 60: 60: 60: 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 60: Setting the LD random seed to 1975416811 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: 60: Generated 2145 of the 2145 1-4 parameter combinations 60: 60: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 60: 60: Excluding 2 bonded neighbours molecule type 'SOL' 60: 60: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 60: 60: Cleaning up constraints and constant bonded interactions with virtual sites 60: 60: Converted 15 Bonds with virtual sites to connections, 7 left 60: 60: Removed 18 Angles with virtual sites, 21 left 60: 60: Removed 10 Proper Dih.s with virtual sites, 44 left 60: 60: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 60: 60: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 60: 60: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 60: 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data 60: [ OK ] MsdModuleTest.trestartGreaterThanDt (16 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: 60: For a correct single-point energy evaluation with nsteps = 0, use 60: continuation = yes to avoid constraining the input coordinates. 60: 60: Generating 1-4 interactions: fudge = 0.5 60: 60: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 60: For energy conservation with LINCS, lincs_iter should be 2 or larger. 60: 60: 60: Number of degrees of freedom in T-Coupling group rest is 1818.00 60: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 60: 60: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: 60: NVE simulation: will use the initial temperature of 288.764 K for 60: determining the Verlet buffer size 60: 60: 60: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: 60: There are 9 non-linear virtual site constructions. Their contribution to 60: the energy error is approximated. In most cases this does not affect the 60: error significantly. 60: 60: 60: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: 60: You are using a plain Coulomb cut-off, which might produce artifacts. 60: You might want to consider using PME electrostatics. 60: 60: 60: 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -176433166 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: 60: Generated 2145 of the 2145 1-4 parameter combinations 60: 60: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 60: 60: Excluding 2 bonded neighbours molecule type 'SOL' 60: 60: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 60: 60: Cleaning up constraints and constant bonded interactions with virtual sites 60: 60: Converted 15 Bonds with virtual sites to connections, 7 left 60: 60: Removed 18 Angles with virtual sites, 21 left 60: 60: Removed 10 Proper Dih.s with virtual sites, 44 left 60: 60: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 60: 60: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 60: 60: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 60: 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data 60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (13 ms) 60: [ RUN ] MsdModuleTest.molTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: 60: For a correct single-point energy evaluation with nsteps = 0, use 60: continuation = yes to avoid constraining the input coordinates. 60: 60: Generating 1-4 interactions: fudge = 0.5 60: 60: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 60: For energy conservation with LINCS, lincs_iter should be 2 or larger. 60: 60: 60: Number of degrees of freedom in T-Coupling group rest is 1818.00 60: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 60: 60: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: 60: NVE simulation: will use the initial temperature of 288.764 K for 60: determining the Verlet buffer size 60: 60: 60: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: 60: There are 9 non-linear virtual site constructions. Their contribution to 60: the energy error is approximated. In most cases this does not affect the 60: error significantly. 60: 60: 60: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: 60: You are using a plain Coulomb cut-off, which might produce artifacts. 60: You might want to consider using PME electrostatics. 60: 60: 60: 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 60: Setting the LD random seed to 1324613469 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: 60: Generated 2145 of the 2145 1-4 parameter combinations 60: 60: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 60: 60: Excluding 2 bonded neighbours molecule type 'SOL' 60: 60: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 60: 60: Cleaning up constraints and constant bonded interactions with virtual sites 60: 60: Converted 15 Bonds with virtual sites to connections, 7 left 60: 60: Removed 18 Angles with virtual sites, 21 left 60: 60: Removed 10 Proper Dih.s with virtual sites, 44 left 60: 60: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 60: 60: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 60: 60: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 60: 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data 60: [ OK ] MsdModuleTest.molTest (16 ms) 60: [ RUN ] MsdModuleTest.beginFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: 60: For a correct single-point energy evaluation with nsteps = 0, use 60: continuation = yes to avoid constraining the input coordinates. 60: 60: Generating 1-4 interactions: fudge = 0.5 60: 60: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 60: For energy conservation with LINCS, lincs_iter should be 2 or larger. 60: 60: 60: Number of degrees of freedom in T-Coupling group rest is 1818.00 60: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 60: 60: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: 60: NVE simulation: will use the initial temperature of 288.764 K for 60: determining the Verlet buffer size 60: 60: 60: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: 60: There are 9 non-linear virtual site constructions. Their contribution to 60: the energy error is approximated. In most cases this does not affect the 60: error significantly. 60: 60: 60: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: 60: You are using a plain Coulomb cut-off, which might produce artifacts. 60: You might want to consider using PME electrostatics. 60: 60: 60: 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 60: Setting the LD random seed to -609402883 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: 60: Generated 2145 of the 2145 1-4 parameter combinations 60: 60: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 60: 60: Excluding 2 bonded neighbours molecule type 'SOL' 60: 60: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 60: 60: Cleaning up constraints and constant bonded interactions with virtual sites 60: 60: Converted 15 Bonds with virtual sites to connections, 7 left 60: 60: Removed 18 Angles with virtual sites, 21 left 60: 60: Removed 10 Proper Dih.s with virtual sites, 44 left 60: 60: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 60: 60: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 60: 60: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 60: 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data 60: [ OK ] MsdModuleTest.beginFit (16 ms) 60: [ RUN ] MsdModuleTest.endFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: 60: For a correct single-point energy evaluation with nsteps = 0, use 60: continuation = yes to avoid constraining the input coordinates. 60: 60: Generating 1-4 interactions: fudge = 0.5 60: 60: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 60: For energy conservation with LINCS, lincs_iter should be 2 or larger. 60: 60: 60: Number of degrees of freedom in T-Coupling group rest is 1818.00 60: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 60: 60: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: 60: NVE simulation: will use the initial temperature of 288.764 K for 60: determining the Verlet buffer size 60: 60: 60: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: 60: There are 9 non-linear virtual site constructions. Their contribution to 60: the energy error is approximated. In most cases this does not affect the 60: error significantly. 60: 60: 60: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: 60: You are using a plain Coulomb cut-off, which might produce artifacts. 60: You might want to consider using PME electrostatics. 60: 60: 60: 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 60: Setting the LD random seed to -780174341 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: 60: Generated 2145 of the 2145 1-4 parameter combinations 60: 60: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 60: 60: Excluding 2 bonded neighbours molecule type 'SOL' 60: 60: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 60: 60: Cleaning up constraints and constant bonded interactions with virtual sites 60: 60: Converted 15 Bonds with virtual sites to connections, 7 left 60: 60: Removed 18 Angles with virtual sites, 21 left 60: 60: Removed 10 Proper Dih.s with virtual sites, 44 left 60: 60: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 60: 60: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 60: 60: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 60: 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data 60: [ OK ] MsdModuleTest.endFit (16 ms) 60: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: 60: For a correct single-point energy evaluation with nsteps = 0, use 60: continuation = yes to avoid constraining the input coordinates. 60: 60: Generating 1-4 interactions: fudge = 0.5 60: 60: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 60: For energy conservation with LINCS, lincs_iter should be 2 or larger. 60: 60: 60: Number of degrees of freedom in T-Coupling group rest is 1818.00 60: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 60: 60: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: 60: NVE simulation: will use the initial temperature of 288.764 K for 60: determining the Verlet buffer size 60: 60: 60: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: 60: There are 9 non-linear virtual site constructions. Their contribution to 60: the energy error is approximated. In most cases this does not affect the 60: error significantly. 60: 60: 60: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: 60: You are using a plain Coulomb cut-off, which might produce artifacts. 60: You might want to consider using PME electrostatics. 60: 60: 60: 60: There were 5 NOTEs 60: NOTE: You provided an index file 60: /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.ndx 60: (with -n), but it was not used by any selection. 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 60: Setting the LD random seed to -1077940369 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: 60: Generated 2145 of the 2145 1-4 parameter combinations 60: 60: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 60: 60: Excluding 2 bonded neighbours molecule type 'SOL' 60: 60: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 60: 60: Cleaning up constraints and constant bonded interactions with virtual sites 60: 60: Converted 15 Bonds with virtual sites to connections, 7 left 60: 60: Removed 18 Angles with virtual sites, 21 left 60: 60: Removed 10 Proper Dih.s with virtual sites, 44 left 60: 60: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 60: 60: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 60: 60: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 60: 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data 60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (16 ms) 60: [----------] 13 tests from MsdModuleTest (158 ms total) 60: 60: [----------] 9 tests from PairDistanceModuleTest 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistances 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.ComputesAllDistances (2 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) 60: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (2 ms) 60: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) 60: [----------] 9 tests from PairDistanceModuleTest (15 ms total) 60: 60: [----------] 5 tests from RdfModuleTest 60: [ RUN ] RdfModuleTest.BasicTest 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] RdfModuleTest.BasicTest (11 ms) 60: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 60: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (10 ms) 60: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (11 ms) 60: [ RUN ] RdfModuleTest.CalculatesSurf 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] RdfModuleTest.CalculatesSurf (5 ms) 60: [ RUN ] RdfModuleTest.CalculatesXY 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] RdfModuleTest.CalculatesXY (12 ms) 60: [----------] 5 tests from RdfModuleTest (51 ms total) 60: 60: [----------] 5 tests from SasaModuleTest 60: [ RUN ] SasaModuleTest.BasicTest 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: Frank Eisenhaber, Philip Lijnzaad, Patrick Argos, Chris Sander, Michael Scharf 60: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 60: of Surface Area and Volume and to Dot Surface Contouring of Molecular 60: Assemblies 60: J. Comp. Chem. (1995) 60: DOI: 10.1002/jcc.540160303 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 60: from the source below. This means the results may be different 60: compared to previous GROMACS versions. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. Bondi 60: van der Waals Volumes and Radii 60: J. Phys. Chem. (1964) 60: DOI: 10.1021/j100785a001 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates 60: [ OK ] SasaModuleTest.BasicTest (6 ms) 60: [ RUN ] SasaModuleTest.HandlesSelectedResidues 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: Frank Eisenhaber, Philip Lijnzaad, Patrick Argos, Chris Sander, Michael Scharf 60: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 60: of Surface Area and Volume and to Dot Surface Contouring of Molecular 60: Assemblies 60: J. Comp. Chem. (1995) 60: DOI: 10.1002/jcc.540160303 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 60: from the source below. This means the results may be different 60: compared to previous GROMACS versions. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. Bondi 60: van der Waals Volumes and Radii 60: J. Phys. Chem. (1964) 60: DOI: 10.1021/j100785a001 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates 60: [ OK ] SasaModuleTest.HandlesSelectedResidues (3 ms) 60: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: Frank Eisenhaber, Philip Lijnzaad, Patrick Argos, Chris Sander, Michael Scharf 60: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 60: of Surface Area and Volume and to Dot Surface Contouring of Molecular 60: Assemblies 60: J. Comp. Chem. (1995) 60: DOI: 10.1002/jcc.540160303 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 60: from the source below. This means the results may be different 60: compared to previous GROMACS versions. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. Bondi 60: van der Waals Volumes and Radii 60: J. Phys. Chem. (1964) 60: DOI: 10.1021/j100785a001 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates 60: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (2 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: Frank Eisenhaber, Philip Lijnzaad, Patrick Argos, Chris Sander, Michael Scharf 60: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 60: of Surface Area and Volume and to Dot Surface Contouring of Molecular 60: Assemblies 60: J. Comp. Chem. (1995) 60: DOI: 10.1002/jcc.540160303 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 60: from the source below. This means the results may be different 60: compared to previous GROMACS versions. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. Bondi 60: van der Waals Volumes and Radii 60: J. Phys. Chem. (1964) 60: DOI: 10.1021/j100785a001 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates 60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: Frank Eisenhaber, Philip Lijnzaad, Patrick Argos, Chris Sander, Michael Scharf 60: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 60: of Surface Area and Volume and to Dot Surface Contouring of Molecular 60: Assemblies 60: J. Comp. Chem. (1995) 60: DOI: 10.1002/jcc.540160303 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 60: from the source below. This means the results may be different 60: compared to previous GROMACS versions. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. Bondi 60: van der Waals Volumes and Radii 60: J. Phys. Chem. (1964) 60: DOI: 10.1021/j100785a001 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates 60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (4 ms) 60: [----------] 5 tests from SasaModuleTest (21 ms total) 60: 60: [----------] 8 tests from SelectModuleTest 60: [ RUN ] SelectModuleTest.BasicTest 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.BasicTest (4 ms) 60: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (1 ms) 60: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (1 ms) 60: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (1 ms) 60: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (6 ms) 60: [ RUN ] SelectModuleTest.NormalizesSizes 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) 60: [ RUN ] SelectModuleTest.WritesResidueNumbers 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.WritesResidueNumbers (1 ms) 60: [ RUN ] SelectModuleTest.WritesResidueIndices 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) 60: [----------] 8 tests from SelectModuleTest (20 ms total) 60: 60: [----------] 10 tests from SurfaceAreaTest 60: [ RUN ] SurfaceAreaTest.ComputesSinglePoint 60: [ OK ] SurfaceAreaTest.ComputesSinglePoint (0 ms) 60: [ RUN ] SurfaceAreaTest.ComputesTwoPoints 60: [ OK ] SurfaceAreaTest.ComputesTwoPoints (0 ms) 60: [ RUN ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius 60: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (0 ms) 60: [ RUN ] SurfaceAreaTest.SurfacePoints12 60: [ OK ] SurfaceAreaTest.SurfacePoints12 (0 ms) 60: [ RUN ] SurfaceAreaTest.SurfacePoints32 60: [ OK ] SurfaceAreaTest.SurfacePoints32 (0 ms) 60: [ RUN ] SurfaceAreaTest.SurfacePoints42 60: [ OK ] SurfaceAreaTest.SurfacePoints42 (0 ms) 60: [ RUN ] SurfaceAreaTest.SurfacePoints122 60: [ OK ] SurfaceAreaTest.SurfacePoints122 (0 ms) 60: [ RUN ] SurfaceAreaTest.Computes100Points 60: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC 60: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC 60: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) 60: [----------] 10 tests from SurfaceAreaTest (6 ms total) 60: 60: [----------] 4 tests from TopologyInformation 60: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile 60: [ OK ] TopologyInformation.CantWorkWithoutReadingAFile (0 ms) 60: [ RUN ] TopologyInformation.WorksWithGroFile 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] TopologyInformation.WorksWithGroFile (1 ms) 60: [ RUN ] TopologyInformation.WorksWithPdbFile 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] TopologyInformation.WorksWithPdbFile (1 ms) 60: [ RUN ] TopologyInformation.WorksWithTprFromPdbFile 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: 60: For a correct single-point energy evaluation with nsteps = 0, use 60: continuation = yes to avoid constraining the input coordinates. 60: 60: Generating 1-4 interactions: fudge = 0.5 60: 60: NOTE 2 [file lysozyme.top, line 1465]: 60: System has non-zero total charge: 2.000000 60: Total charge should normally be an integer. See 60: https://manual.gromacs.org/current/user-guide/floating-point.html 60: for discussion on how close it should be to an integer. 60: 60: 60: 60: Number of degrees of freedom in T-Coupling group rest is 465.00 60: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 60: 60: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: 60: NVE simulation with an initial temperature of zero: will use a Verlet 60: buffer of 10%. Check your energy drift! 60: 60: 60: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: 60: You are using a plain Coulomb cut-off, which might produce artifacts. 60: You might want to consider using PME electrostatics. 60: 60: 60: 60: There were 4 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Setting the LD random seed to -1096499521 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: 60: Generated 330891 of the 330891 1-4 parameter combinations 60: 60: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 60: 60: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 60: Analysing residue names: 60: There are: 10 Protein residues 60: Analysing Protein... 60: 60: This run will generate roughly 0 Mb of data 60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (246 ms) 60: [----------] 4 tests from TopologyInformation (248 ms total) 60: 60: [----------] 4 tests from TrajectoryModuleTest 60: [ RUN ] TrajectoryModuleTest.BasicTest 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] TrajectoryModuleTest.BasicTest (2 ms) 60: [ RUN ] TrajectoryModuleTest.PlotsXOnly 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] TrajectoryModuleTest.PlotsXOnly (1 ms) 60: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (1 ms) 60: [ RUN ] TrajectoryModuleTest.HandlesNoForces 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] TrajectoryModuleTest.HandlesNoForces (2 ms) 60: [----------] 4 tests from TrajectoryModuleTest (8 ms total) 60: 60: [----------] 5 tests from UnionFinderTest 60: [ RUN ] UnionFinderTest.WorksEmpty 60: [ OK ] UnionFinderTest.WorksEmpty (0 ms) 60: [ RUN ] UnionFinderTest.BasicMerges 60: [ OK ] UnionFinderTest.BasicMerges (0 ms) 60: [ RUN ] UnionFinderTest.LargerMerges 60: [ OK ] UnionFinderTest.LargerMerges (0 ms) 60: [ RUN ] UnionFinderTest.LongRightMerge 60: [ OK ] UnionFinderTest.LongRightMerge (0 ms) 60: [ RUN ] UnionFinderTest.LongLeftMerge 60: [ OK ] UnionFinderTest.LongLeftMerge (0 ms) 60: [----------] 5 tests from UnionFinderTest (0 ms total) 60: 60: [----------] 1 test from MappedUnionFinderTest 60: [ RUN ] MappedUnionFinderTest.BasicMerges 60: [ OK ] MappedUnionFinderTest.BasicMerges (0 ms) 60: [----------] 1 test from MappedUnionFinderTest (0 ms total) 60: 60: [----------] 192 tests from MoleculeTests/DsspModuleTest 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/0 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/2 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/3 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/4 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/5 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/6 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/7 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/8 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/9 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/10 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/11 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/12 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/13 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/14 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/15 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/17 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/18 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/19 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/20 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/21 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/22 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/23 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/24 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/25 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/26 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/27 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/28 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/29 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/30 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/31 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/32 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/33 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/34 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/35 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/36 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/37 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/38 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/39 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/40 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/41 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/42 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/43 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/44 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/46 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/47 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/48 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/49 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/50 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/51 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/52 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/53 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/54 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/55 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/56 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/57 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/58 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/59 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/60 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/61 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/62 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/63 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/64 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/65 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/67 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/68 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/69 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/70 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/71 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/72 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/73 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/74 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/75 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/76 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/77 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/78 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/79 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/81 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/82 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/85 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/86 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/87 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/88 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/89 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/91 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/92 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/93 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/94 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/95 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/96 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/97 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/98 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/99 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/100 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/101 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/102 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/103 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/104 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/105 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/106 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/107 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/108 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/110 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/111 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/112 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/113 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/114 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/115 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/116 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/117 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/118 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/119 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/120 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/121 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/122 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/123 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/124 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/126 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/127 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/129 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/130 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/131 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/132 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/133 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/134 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/135 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/136 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/137 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/138 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/139 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/140 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/141 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/142 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/143 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/144 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/145 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/146 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/147 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/148 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/149 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/151 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/152 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/153 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/154 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/155 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/156 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/157 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/158 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/159 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/160 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/161 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/162 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/163 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/164 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/165 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/166 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/167 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/168 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/169 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/170 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/171 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/172 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/173 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/174 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/175 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/176 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/177 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/180 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/181 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/182 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/183 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/184 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/185 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/187 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/188 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/189 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/190 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/191 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (10 ms) 60: [----------] 192 tests from MoleculeTests/DsspModuleTest (2461 ms total) 60: 60: [----------] 3 tests from GyrateTests/GyrateModuleTest 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (4 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (4 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms) 60: [----------] 3 tests from GyrateTests/GyrateModuleTest (13 ms total) 60: 60: [----------] 96 tests from HBondTests/HbondModuleTest 60: [ RUN ] HBondTests/HbondModuleTest.Works/0 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/0 (9 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/1 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/2 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/3 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/3 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/4 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/4 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/5 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/5 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/6 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/6 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/7 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/7 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/8 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/8 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/9 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/9 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/10 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/10 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/11 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/11 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/12 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/12 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/13 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/13 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/14 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/14 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/15 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/15 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/16 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/16 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/17 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/17 (10 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/18 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/18 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/19 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/19 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/20 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/20 (9 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/21 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/21 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/22 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/22 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/23 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/23 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/24 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/24 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/25 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/25 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/26 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/26 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/27 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/27 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/28 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/28 (10 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/29 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/29 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/30 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/30 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/31 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/31 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/32 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/32 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/33 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/33 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/34 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/34 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/35 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/35 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/36 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/36 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/37 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/37 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/38 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/38 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/39 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/39 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/40 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/40 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/41 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/41 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/42 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/42 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/43 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/43 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/44 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/44 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/45 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/45 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/46 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/46 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/47 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/47 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/48 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/48 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/49 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/49 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/50 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/50 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/51 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/51 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/52 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/52 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/53 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/53 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/54 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/54 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/55 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/55 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/56 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/56 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/57 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/57 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/58 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/58 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/59 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/59 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/60 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/60 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/61 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/61 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/62 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/62 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/63 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/63 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/64 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/64 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/65 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/65 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/66 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/66 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/67 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/67 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/68 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/68 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/69 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/69 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/70 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/70 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/71 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/71 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/72 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/72 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/73 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/73 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/74 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/74 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/75 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/75 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/76 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/76 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/77 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/77 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/78 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/78 (117 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/79 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/79 (194 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/80 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/80 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/81 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/81 (242 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/82 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/82 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/83 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/83 (492 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/84 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/84 (353 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/85 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/85 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/86 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/86 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/87 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/87 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/88 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/88 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/89 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/89 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/90 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/90 (342 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/91 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/91 (211 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/92 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/92 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/93 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/93 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/94 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/94 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/95 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/95 (35 ms) 60: [----------] 96 tests from HBondTests/HbondModuleTest (4508 ms total) 60: 60: [----------] 4 tests from MoleculeTests/ScatteringModule 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. V. Shvetsov, A. E. Schmidt, D. V. Lebedev, V. V. Isaev-Ivanov 60: Method for calculating small-angle neutron scattering spectra using all-atom 60: molecular dynamics trajectories 60: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques (2013) 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (5 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. V. Shvetsov, A. E. Schmidt, D. V. Lebedev, V. V. Isaev-Ivanov 60: Method for calculating small-angle neutron scattering spectra using all-atom 60: molecular dynamics trajectories 60: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques (2013) 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: D. T. Cromer, J. B. Mann 60: X-ray scattering factors computed from numerical Hartree-Fock wave functions 60: Acta Cryst. A (1968) 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (190 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. V. Shvetsov, A. E. Schmidt, D. V. Lebedev, V. V. Isaev-Ivanov 60: Method for calculating small-angle neutron scattering spectra using all-atom 60: molecular dynamics trajectories 60: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques (2013) 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (5 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. V. Shvetsov, A. E. Schmidt, D. V. Lebedev, V. V. Isaev-Ivanov 60: Method for calculating small-angle neutron scattering spectra using all-atom 60: molecular dynamics trajectories 60: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques (2013) 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: D. T. Cromer, J. B. Mann 60: X-ray scattering factors computed from numerical Hartree-Fock wave functions 60: Acta Cryst. A (1968) 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (44 ms) 60: [----------] 4 tests from MoleculeTests/ScatteringModule (248 ms total) 60: 60: [----------] Global test environment tear-down 60: [==========] 393 tests from 21 test suites ran. (8608 ms total) 60: [ PASSED ] 393 tests. 60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 8.63 sec test 61 Start 61: EnergyAnalysisUnitTests 61: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/energyanalysis-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/EnergyAnalysisUnitTests.xml" 61: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/tests 61: Test timeout computed to be: 30 61: [==========] Running 12 tests from 5 test suites. 61: [----------] Global test environment set-up. 61: [----------] 2 tests from EnergyTermTest 61: [ RUN ] EnergyTermTest.ConstructWorks 61: [ OK ] EnergyTermTest.ConstructWorks (0 ms) 61: [ RUN ] EnergyTermTest.AddFrameWorks 61: [ OK ] EnergyTermTest.AddFrameWorks (0 ms) 61: [----------] 2 tests from EnergyTermTest (0 ms total) 61: 61: [----------] 1 test from DhdlTest 61: [ RUN ] DhdlTest.ExtractDhdl 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/dhdl.edr as double precision energy file 61: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/dhdl.tpr, VERSION 2016-dev-20160810-e3ded7f (double precision) 61: Note: file tpx version 110, software tpx version 137 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Reading energy frame 6 time 0.060 Reading energy frame 7 time 0.070 Reading energy frame 8 time 0.080 Reading energy frame 9 time 0.090 Reading energy frame 10 time 0.100 Reading energy frame 11 time 0.110 Reading energy frame 12 time 0.120 Reading energy frame 13 time 0.130 Reading energy frame 14 time 0.140 Reading energy frame 15 time 0.150 Reading energy frame 16 time 0.160 Reading energy frame 17 time 0.170 Reading energy frame 18 time 0.180 Reading energy frame 19 time 0.190 Reading energy frame 20 time 0.200 Reading energy frame 30 time 0.300 Reading energy frame 40 time 0.400 Reading energy frame 50 time 0.500 Reading energy frame 60 time 0.600 Reading energy frame 70 time 0.700 Reading energy frame 80 time 0.800 Reading energy frame 90 time 0.900 Reading energy frame 100 time 1.000 Last energy frame read 100 time 1.000 61: 61: 61: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg 61: [ OK ] DhdlTest.ExtractDhdl (5 ms) 61: [----------] 1 test from DhdlTest (5 ms total) 61: 61: [----------] 1 test from OriresTest 61: [ RUN ] OriresTest.ExtractOrires 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/orires.edr as single precision energy file 61: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/orires.tpr, VERSION 2017-dev-20170725-fea8651 (single precision) 61: Note: file tpx version 111, software tpx version 137 61: Found 7 orientation restraints with 1 experimentsSelect the orientation restraint labels you want (-1 is all) 61: End your selection with 0 61: Selecting all 7 orientation restraints 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 61: [ OK ] OriresTest.ExtractOrires (7 ms) 61: [----------] 1 test from OriresTest (7 ms total) 61: 61: [----------] 5 tests from EnergyTest 61: [ RUN ] EnergyTest.ExtractEnergy 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: 61: Select the terms you want from the following list by 61: selecting either (part of) the name or the number or a combination. 61: End your selection with an empty line or a zero. 61: ------------------------------------------------------------------- 61: 1 LJ-(SR) 2 Disper.-corr. 3 Coulomb-(SR) 4 Coul.-recip. 61: 5 Potential 6 Kinetic-En. 7 Total-Energy 8 Temperature 61: 9 Pres.-DC 10 Pressure 11 Box-X 12 Box-Y 61: 13 Box-Z 14 Volume 15 Density 16 pV 61: 17 Enthalpy 18 Vir-XX 19 Vir-XY 20 Vir-XZ 61: 21 Vir-YX 22 Vir-YY 23 Vir-YZ 24 Vir-ZX 61: 25 Vir-ZY 26 Vir-ZZ 27 Pres-XX 28 Pres-XY 61: 29 Pres-XZ 30 Pres-YX 31 Pres-YY 32 Pres-YZ 61: 33 Pres-ZX 34 Pres-ZY 35 Pres-ZZ 36 #Surf*SurfTen 61: 37 Box-Vel-XX 38 Box-Vel-YY 39 Box-Vel-ZZ 40 T-System 61: 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 61: 61: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 3 data sets 61: All statistics are over 5001 points 61: 61: Energy Average Err.Est. RMSD Tot-Drift 61: ------------------------------------------------------------------------------- 61: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) 61: [ OK ] EnergyTest.ExtractEnergy (1 ms) 61: [ RUN ] EnergyTest.ExtractEnergyByNumber 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: 61: Select the terms you want from the following list by 61: selecting either (part of) the name or the number or a combination. 61: End your selection with an empty line or a zero. 61: ------------------------------------------------------------------- 61: 1 LJ-(SR) 2 Disper.-corr. 3 Coulomb-(SR) 4 Coul.-recip. 61: 5 Potential 6 Kinetic-En. 7 Total-Energy 8 Temperature 61: 9 Pres.-DC 10 Pressure 11 Box-X 12 Box-Y 61: 13 Box-Z 14 Volume 15 Density 16 pV 61: 17 Enthalpy 18 Vir-XX 19 Vir-XY 20 Vir-XZ 61: 21 Vir-YX 22 Vir-YY 23 Vir-YZ 24 Vir-ZX 61: 25 Vir-ZY 26 Vir-ZZ 27 Pres-XX 28 Pres-XY 61: 29 Pres-XZ 30 Pres-YX 31 Pres-YY 32 Pres-YZ 61: 33 Pres-ZX 34 Pres-ZY 35 Pres-ZZ 36 #Surf*SurfTen 61: 37 Box-Vel-XX 38 Box-Vel-YY 39 Box-Vel-ZZ 40 T-System 61: 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 61: 61: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 3 data sets 61: All statistics are over 5001 points 61: 61: Energy Average Err.Est. RMSD Tot-Drift 61: ------------------------------------------------------------------------------- 61: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Pres. DC -268.49 3 8.52175 13.2804 (bar) 61: [ OK ] EnergyTest.ExtractEnergyByNumber (2 ms) 61: [ RUN ] EnergyTest.ExtractEnergyMixed 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: 61: Select the terms you want from the following list by 61: selecting either (part of) the name or the number or a combination. 61: End your selection with an empty line or a zero. 61: ------------------------------------------------------------------- 61: 1 LJ-(SR) 2 Disper.-corr. 3 Coulomb-(SR) 4 Coul.-recip. 61: 5 Potential 6 Kinetic-En. 7 Total-Energy 8 Temperature 61: 9 Pres.-DC 10 Pressure 11 Box-X 12 Box-Y 61: 13 Box-Z 14 Volume 15 Density 16 pV 61: 17 Enthalpy 18 Vir-XX 19 Vir-XY 20 Vir-XZ 61: 21 Vir-YX 22 Vir-YY 23 Vir-YZ 24 Vir-ZX 61: 25 Vir-ZY 26 Vir-ZZ 27 Pres-XX 28 Pres-XY 61: 29 Pres-XZ 30 Pres-YX 31 Pres-YY 32 Pres-YZ 61: 33 Pres-ZX 34 Pres-ZY 35 Pres-ZZ 36 #Surf*SurfTen 61: 37 Box-Vel-XX 38 Box-Vel-YY 39 Box-Vel-ZZ 40 T-System 61: 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 61: 61: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 4 data sets 61: All statistics are over 5001 points 61: 61: Energy Average Err.Est. RMSD Tot-Drift 61: ------------------------------------------------------------------------------- 61: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 61: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 61: [ OK ] EnergyTest.ExtractEnergyMixed (2 ms) 61: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 61: 61: Select the terms you want from the following list by 61: selecting either (part of) the name or the number or a combination. 61: End your selection with an empty line or a zero. 61: ------------------------------------------------------------------- 61: 1 Bond 2 Angle 3 Proper-Dih. 4 Per.-Imp.-Dih. 61: 5 LJ-14 6 Coulomb-14 7 LJ-(SR) 8 Coulomb-(SR) 61: 9 Coul.-recip. 10 Potential 11 Kinetic-En. 12 Total-Energy 61: 13 Conserved-En. 14 Temperature 15 Pressure 16 Constr.-rmsd 61: 17 Vir-XX 18 Vir-XY 19 Vir-XZ 20 Vir-YX 61: 21 Vir-YY 22 Vir-YZ 23 Vir-ZX 24 Vir-ZY 61: 25 Vir-ZZ 26 Pres-XX 27 Pres-XY 28 Pres-XZ 61: 29 Pres-YX 30 Pres-YY 31 Pres-YZ 32 Pres-ZX 61: 33 Pres-ZY 34 Pres-ZZ 35 #Surf*SurfTen 36 2CosZ*Vel-X 61: 37 1/Viscosity 38 T-System 39 Lamb-System 61: 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Last energy frame read 2 time 0.004 61: 61: Statistics over 3 steps [ 0.0000 through 0.0040 ps ], 1 data sets 61: All statistics are over 3 points (frames) 61: 61: Energy Average Err.Est. RMSD Tot-Drift 61: ------------------------------------------------------------------------------- 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 61: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (1 ms) 61: [ RUN ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 61: 61: Select the terms you want from the following list by 61: selecting either (part of) the name or the number or a combination. 61: End your selection with an empty line or a zero. 61: ------------------------------------------------------------------- 61: 1 Bond 2 Angle 3 Proper-Dih. 4 Per.-Imp.-Dih. 61: 5 LJ-14 6 Coulomb-14 7 LJ-(SR) 8 Coulomb-(SR) 61: 9 Coul.-recip. 10 Potential 11 Kinetic-En. 12 Total-Energy 61: 13 Conserved-En. 14 Temperature 15 Pressure 16 Constr.-rmsd 61: 17 Vir-XX 18 Vir-XY 19 Vir-XZ 20 Vir-YX 61: 21 Vir-YY 22 Vir-YZ 23 Vir-ZX 24 Vir-ZY 61: 25 Vir-ZZ 26 Pres-XX 27 Pres-XY 28 Pres-XZ 61: 29 Pres-YX 30 Pres-YY 31 Pres-YZ 32 Pres-ZX 61: 33 Pres-ZY 34 Pres-ZZ 35 #Surf*SurfTen 36 2CosZ*Vel-X 61: 37 1/Viscosity 38 T-System 39 Lamb-System 61: 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Last energy frame read 2 time 0.004 61: 61: Statistics over 3 steps [ 0.0000 through 0.0040 ps ], 2 data sets 61: All statistics are over 3 points (frames) 61: 61: Energy Average Err.Est. RMSD Tot-Drift 61: ------------------------------------------------------------------------------- 61: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 61: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) 61: [----------] 5 tests from EnergyTest (9 ms total) 61: 61: [----------] 3 tests from ViscosityTest 61: [ RUN ] ViscosityTest.EinsteinViscosity 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 61: 61: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 12 data sets 61: All statistics are over 5001 points 61: 61: Energy Average Err.Est. RMSD Tot-Drift 61: ------------------------------------------------------------------------------- 61: Pres-XX 20.2092 65 717.193 185.978 (bar) 61: Pres-XY -47.7351 39 372.522 207.456 (bar) 61: Pres-XZ 11.477 31 379.79 6.80818 (bar) 61: Pres-YX -47.7106 39 372.525 207.5 (bar) 61: Pres-YY 38.9241 40 803.899 -27.1505 (bar) 61: Pres-YZ -41.3534 45 401.216 114.663 (bar) 61: Pres-ZX 11.5238 31 379.804 6.91707 (bar) 61: Pres-ZY -41.3119 45 401.196 114.743 (bar) 61: Pres-ZZ -43.1021 63 748.522 -173.491 (bar) 61: Temperature 300.001 0.02 5.8425 -0.0130558 (K) 61: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps 61: [ OK ] ViscosityTest.EinsteinViscosity (46 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 61: 61: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 12 data sets 61: All statistics are over 5001 points 61: 61: Energy Average Err.Est. RMSD Tot-Drift 61: ------------------------------------------------------------------------------- 61: Pres-XX 20.2092 65 717.193 185.978 (bar) 61: Pres-XY -47.7351 39 372.522 207.456 (bar) 61: Pres-XZ 11.477 31 379.79 6.80818 (bar) 61: Pres-YX -47.7106 39 372.525 207.5 (bar) 61: Pres-YY 38.9241 40 803.899 -27.1505 (bar) 61: Pres-YZ -41.3534 45 401.216 114.663 (bar) 61: Pres-ZX 11.5238 31 379.804 6.91707 (bar) 61: Pres-ZY -41.3119 45 401.196 114.743 (bar) 61: Pres-ZZ -43.1021 63 748.522 -173.491 (bar) 61: Temperature 300.001 0.02 5.8425 -0.0130558 (K) 61: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps 61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (38 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 61: 61: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 12 data sets 61: All statistics are over 5001 points 61: 61: Energy Average Err.Est. RMSD Tot-Drift 61: ------------------------------------------------------------------------------- 61: Pres-XX 20.2092 65 717.193 185.978 (bar) 61: Pres-XY -47.7351 39 372.522 207.456 (bar) 61: Pres-XZ 11.477 31 379.79 6.80818 (bar) 61: Pres-YX -47.7106 39 372.525 207.5 (bar) 61: Pres-YY 38.9241 40 803.899 -27.1505 (bar) 61: Pres-YZ -41.3534 45 401.216 114.663 (bar) 61: Pres-ZX 11.5238 31 379.804 6.91707 (bar) 61: Pres-ZY -41.3119 45 401.196 114.743 (bar) 61: Pres-ZZ -43.1021 63 748.522 -173.491 (bar) 61: Temperature 300.001 0.02 5.8425 -0.0130558 (K) 61: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps 61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (39 ms) 61: [----------] 3 tests from ViscosityTest (124 ms total) 61: 61: [----------] Global test environment tear-down 61: [==========] 12 tests from 5 test suites ran. (147 ms total) 61: [ PASSED ] 12 tests. 61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.16 sec test 62 Start 62: ToolUnitTests 62: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/tool-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/ToolUnitTests.xml" 62: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests 62: Test timeout computed to be: 1920 62: [==========] Running 63 tests from 8 test suites. 62: [----------] Global test environment set-up. 62: [----------] 2 tests from DumpTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file lysozyme.top, line 1465]: 62: System has non-zero total charge: 2.000000 62: Total charge should normally be an integer. See 62: https://manual.gromacs.org/current/user-guide/floating-point.html 62: for discussion on how close it should be to an integer. 62: 62: 62: 62: Number of degrees of freedom in T-Coupling group rest is 465.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.mdp]: 62: NVE simulation with an initial temperature of zero: will use a Verlet 62: buffer of 10%. Check your energy drift! 62: 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 4 NOTEs 62: Setting the LD random seed to 805289685 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: 62: Generated 330891 of the 330891 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 62: 62: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 62: Analysing residue names: 62: There are: 10 Protein residues 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data 62: [ RUN ] DumpTest.WorksWithTpr 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr: 62: inputrec: 62: integrator = md 62: tinit = 0 62: dt = 0.001 62: nsteps = 0 62: init-step = 0 62: simulation-part = 1 62: mts = false 62: mass-repartition-factor = 1 62: comm-mode = Linear 62: nstcomm = 100 62: bd-fric = 0 62: ld-seed = 805289685 62: emtol = 10 62: emstep = 0.01 62: niter = 20 62: fcstep = 0 62: nstcgsteep = 1000 62: nbfgscorr = 10 62: rtpi = 0.05 62: nstxout = 0 62: nstvout = 0 62: nstfout = 0 62: nstlog = 1000 62: nstcalcenergy = 100 62: nstenergy = 1000 62: nstxout-compressed = 0 62: compressed-x-precision = 1000 62: cutoff-scheme = Verlet 62: nstlist = 10 62: pbc = xyz 62: periodic-molecules = false 62: verlet-buffer-tolerance = -1 62: verlet-buffer-pressure-tolerance = 0.5 62: rlist = 1.1 62: coulombtype = Cut-off 62: coulomb-modifier = Potential-shift 62: rcoulomb-switch = 0 62: rcoulomb = 1 62: epsilon-r = 1 62: epsilon-rf = inf 62: vdw-type = Cut-off 62: vdw-modifier = Potential-shift 62: rvdw-switch = 0 62: rvdw = 1 62: DispCorr = No 62: table-extension = 1 62: fourierspacing = 0.12 62: fourier-nx = 0 62: fourier-ny = 0 62: fourier-nz = 0 62: pme-order = 4 62: ewald-rtol = 1e-05 62: ewald-rtol-lj = 0.001 62: lj-pme-comb-rule = Geometric 62: ewald-geometry = 3d 62: epsilon-surface = 0 62: ensemble-temperature-setting = not available 62: tcoupl = No 62: nsttcouple = -1 62: nh-chain-length = 0 62: print-nose-hoover-chain-variables = false 62: pcoupl = No 62: refcoord-scaling = No 62: posres-com: not available 62: posres-comB: not available 62: QMMM = false 62: qm-opts: 62: ngQM = 0 62: constraint-algorithm = Lincs 62: continuation = false 62: Shake-SOR = false 62: shake-tol = 0.0001 62: lincs-order = 4 62: lincs-iter = 1 62: lincs-warnangle = 30 62: nwall = 0 62: wall-type = 9-3 62: wall-r-linpot = -1 62: wall-atomtype[0] = -1 62: wall-atomtype[1] = -1 62: wall-density[0] = 0 62: wall-density[1] = 0 62: wall-ewald-zfac = 3 62: pull = false 62: awh = false 62: rotation = false 62: interactiveMD = false 62: disre = No 62: disre-weighting = Conservative 62: disre-mixed = false 62: dr-fc = 1000 62: dr-tau = 0 62: nstdisreout = 100 62: orire-fc = 0 62: orire-tau = 0 62: nstorireout = 100 62: free-energy = no 62: cos-acceleration = 0 62: deform (3x3): 62: deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: simulated-tempering = false 62: swapcoords = no 62: userint1 = 0 62: userint2 = 0 62: userint3 = 0 62: userint4 = 0 62: userreal1 = 0 62: userreal2 = 0 62: userreal3 = 0 62: userreal4 = 0 62: applied-forces: 62: electric-field: 62: x: 62: E0 = 0 62: omega = 0 62: t0 = 0 62: sigma = 0 62: y: 62: E0 = 0 62: omega = 0 62: t0 = 0 62: sigma = 0 62: z: 62: E0 = 0 62: omega = 0 62: t0 = 0 62: sigma = 0 62: density-guided-simulation: 62: active = false 62: group = protein 62: similarity-measure = inner-product 62: atom-spreading-weight = unity 62: force-constant = 1e+09 62: gaussian-transform-spreading-width = 0.2 62: gaussian-transform-spreading-range-in-multiples-of-width = 4 62: reference-density-filename = reference.mrc 62: nst = 1 62: normalize-densities = true 62: adaptive-force-scaling = false 62: adaptive-force-scaling-time-constant = 4 62: shift-vector = 62: transformation-matrix = 62: qmmm-cp2k: 62: active = false 62: qmgroup = System 62: qmmethod = PBE 62: qmfilenames = 62: qmcharge = 0 62: qmmultiplicity = 1 62: colvars: 62: active = false 62: configfile = 62: seed = -1 62: nnpot: 62: active = false 62: modelfile = model.pt 62: input-group = System 62: model-input1 = 62: model-input2 = 62: model-input3 = 62: model-input4 = 62: grpopts: 62: nrdf: 465 62: ref-t: 0 62: tau-t: 0 62: annealing: No 62: annealing-npoints: 0 62: acc: 0 0 0 62: nfreeze: N N N 62: energygrp-flags[ 0]: 0 62: header: 62: bIr = present 62: bBox = present 62: bTop = present 62: bX = present 62: bV = present 62: bF = not present 62: natoms = 156 62: lambda = 0.000000e+00 62: buffer size = 46382 62: topology: 62: name="First 10 residues from 1AKI" 62: #atoms = 156 62: #molblock = 1 62: molblock (0): 62: moltype = 0 "Protein_chain_B" 62: #molecules = 1 62: #posres_xA = 0 62: #posres_xB = 0 62: bIntermolecularInteractions = false 62: ffparams: 62: atnr=10 62: ntypes=212 62: functype[0]=LJ_SR, c6= 3.35274590e-03, c12= 3.95094276e-06 62: functype[1]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[2]=LJ_SR, c6= 2.60916958e-03, c12= 3.84022405e-06 62: functype[3]=LJ_SR, c6= 6.41072227e-04, c12= 3.43856414e-07 62: functype[4]=LJ_SR, c6= 4.04775795e-03, c12= 7.32754188e-06 62: functype[5]=LJ_SR, c6= 2.81521026e-03, c12= 2.50631660e-06 62: functype[6]=LJ_SR, c6= 2.80388421e-03, c12= 4.30620821e-06 62: functype[7]=LJ_SR, c6= 5.81477652e-04, c12= 2.82897616e-07 62: functype[8]=LJ_SR, c6= 6.03335386e-04, c12= 2.35915493e-07 62: functype[9]=LJ_SR, c6= 7.20490469e-03, c12= 1.15394714e-05 62: functype[10]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[11]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[12]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[13]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[14]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[15]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[16]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[17]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[18]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[19]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[20]=LJ_SR, c6= 2.60916958e-03, c12= 3.84022405e-06 62: functype[21]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[22]=LJ_SR, c6= 2.03050394e-03, c12= 3.73260514e-06 62: functype[23]=LJ_SR, c6= 4.98894195e-04, c12= 3.34220175e-07 62: functype[24]=LJ_SR, c6= 3.15004122e-03, c12= 7.12220026e-06 62: functype[25]=LJ_SR, c6= 2.19085021e-03, c12= 2.43608270e-06 62: functype[26]=LJ_SR, c6= 2.18203571e-03, c12= 4.18553600e-06 62: functype[27]=LJ_SR, c6= 4.52516542e-04, c12= 2.74969580e-07 62: functype[28]=LJ_SR, c6= 4.69526683e-04, c12= 2.29304163e-07 62: functype[29]=LJ_SR, c6= 5.60698984e-03, c12= 1.12160897e-05 62: functype[30]=LJ_SR, c6= 6.41072227e-04, c12= 3.43856414e-07 62: functype[31]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[32]=LJ_SR, c6= 4.98894195e-04, c12= 3.34220175e-07 62: functype[33]=LJ_SR, c6= 1.22578131e-04, c12= 2.99263014e-08 62: functype[34]=LJ_SR, c6= 7.73964217e-04, c12= 6.37726998e-07 62: functype[35]=LJ_SR, c6= 5.38290828e-04, c12= 2.18128321e-07 62: functype[36]=LJ_SR, c6= 5.36125386e-04, c12= 3.74775709e-07 62: functype[37]=LJ_SR, c6= 1.11183173e-04, c12= 2.46209719e-08 62: functype[38]=LJ_SR, c6= 1.15362534e-04, c12= 2.05320472e-08 62: functype[39]=LJ_SR, c6= 1.37763575e-03, c12= 1.00429668e-06 62: functype[40]=LJ_SR, c6= 4.04775795e-03, c12= 7.32754188e-06 62: functype[41]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[42]=LJ_SR, c6= 3.15004122e-03, c12= 7.12220026e-06 62: functype[43]=LJ_SR, c6= 7.73964217e-04, c12= 6.37726998e-07 62: functype[44]=LJ_SR, c6= 4.88684513e-03, c12= 1.35898972e-05 62: functype[45]=LJ_SR, c6= 3.39879468e-03, c12= 4.64829736e-06 62: functype[46]=LJ_SR, c6= 3.38512054e-03, c12= 7.98643487e-06 62: functype[47]=LJ_SR, c6= 7.02015939e-04, c12= 5.24670895e-07 62: functype[48]=LJ_SR, c6= 7.28404266e-04, c12= 4.37535846e-07 62: functype[49]=LJ_SR, c6= 8.69845692e-03, c12= 2.14014708e-05 62: functype[50]=LJ_SR, c6= 2.81521026e-03, c12= 2.50631660e-06 62: functype[51]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[52]=LJ_SR, c6= 2.19085021e-03, c12= 2.43608270e-06 62: functype[53]=LJ_SR, c6= 5.38290828e-04, c12= 2.18128321e-07 62: functype[54]=LJ_SR, c6= 3.39879468e-03, c12= 4.64829736e-06 62: functype[55]=LJ_SR, c6= 2.36385735e-03, c12= 1.58990645e-06 62: functype[56]=LJ_SR, c6= 2.35434738e-03, c12= 2.73168575e-06 62: functype[57]=LJ_SR, c6= 4.88250953e-04, c12= 1.79458596e-07 62: functype[58]=LJ_SR, c6= 5.06604381e-04, c12= 1.49655136e-07 62: functype[59]=LJ_SR, c6= 6.04976481e-03, c12= 7.32016997e-06 62: functype[60]=LJ_SR, c6= 2.80388421e-03, c12= 4.30620821e-06 62: functype[61]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[62]=LJ_SR, c6= 2.18203571e-03, c12= 4.18553600e-06 62: functype[63]=LJ_SR, c6= 5.36125386e-04, c12= 3.74775709e-07 62: functype[64]=LJ_SR, c6= 3.38512054e-03, c12= 7.98643487e-06 62: functype[65]=LJ_SR, c6= 2.35434738e-03, c12= 2.73168575e-06 62: functype[66]=LJ_SR, c6= 2.34487536e-03, c12= 4.69342376e-06 62: functype[67]=LJ_SR, c6= 4.86286852e-04, c12= 3.08335643e-07 62: functype[68]=LJ_SR, c6= 5.04566357e-04, c12= 2.57128875e-07 62: functype[69]=LJ_SR, c6= 6.02542516e-03, c12= 1.25770912e-05 62: functype[70]=LJ_SR, c6= 5.81477652e-04, c12= 2.82897616e-07 62: functype[71]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[72]=LJ_SR, c6= 4.52516542e-04, c12= 2.74969580e-07 62: functype[73]=LJ_SR, c6= 1.11183173e-04, c12= 2.46209719e-08 62: functype[74]=LJ_SR, c6= 7.02015939e-04, c12= 5.24670895e-07 62: functype[75]=LJ_SR, c6= 4.88250953e-04, c12= 1.79458596e-07 62: functype[76]=LJ_SR, c6= 4.86286852e-04, c12= 3.08335643e-07 62: functype[77]=LJ_SR, c6= 1.00847494e-04, c12= 2.02561683e-08 62: functype[78]=LJ_SR, c6= 1.04638377e-04, c12= 1.68921392e-08 62: functype[79]=LJ_SR, c6= 1.24956947e-03, c12= 8.26254961e-07 62: functype[80]=LJ_SR, c6= 6.03335386e-04, c12= 2.35915493e-07 62: functype[81]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[82]=LJ_SR, c6= 4.69526683e-04, c12= 2.29304163e-07 62: functype[83]=LJ_SR, c6= 1.15362534e-04, c12= 2.05320472e-08 62: functype[84]=LJ_SR, c6= 7.28404266e-04, c12= 4.37535846e-07 62: functype[85]=LJ_SR, c6= 5.06604381e-04, c12= 1.49655136e-07 62: functype[86]=LJ_SR, c6= 5.04566357e-04, c12= 2.57128875e-07 62: functype[87]=LJ_SR, c6= 1.04638377e-04, c12= 1.68921392e-08 62: functype[88]=LJ_SR, c6= 1.08571716e-04, c12= 1.40867806e-08 62: functype[89]=LJ_SR, c6= 1.29654107e-03, c12= 6.89035176e-07 62: functype[90]=LJ_SR, c6= 7.20490469e-03, c12= 1.15394714e-05 62: functype[91]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[92]=LJ_SR, c6= 5.60698984e-03, c12= 1.12160897e-05 62: functype[93]=LJ_SR, c6= 1.37763575e-03, c12= 1.00429668e-06 62: functype[94]=LJ_SR, c6= 8.69845692e-03, c12= 2.14014708e-05 62: functype[95]=LJ_SR, c6= 6.04976481e-03, c12= 7.32016997e-06 62: functype[96]=LJ_SR, c6= 6.02542516e-03, c12= 1.25770912e-05 62: functype[97]=LJ_SR, c6= 1.24956947e-03, c12= 8.26254961e-07 62: functype[98]=LJ_SR, c6= 1.29654107e-03, c12= 6.89035176e-07 62: functype[99]=LJ_SR, c6= 1.54830217e-02, c12= 3.37031743e-05 62: functype[100]=BONDS, b0A= 1.01000e-01, cbA= 3.63171e+05, b0B= 1.01000e-01, cbB= 3.63171e+05 62: functype[101]=BONDS, b0A= 1.47100e-01, cbA= 3.07106e+05, b0B= 1.47100e-01, cbB= 3.07106e+05 62: functype[102]=BONDS, b0A= 1.09000e-01, cbA= 2.84512e+05, b0B= 1.09000e-01, cbB= 2.84512e+05 62: functype[103]=BONDS, b0A= 1.52900e-01, cbA= 2.24262e+05, b0B= 1.52900e-01, cbB= 2.24262e+05 62: functype[104]=BONDS, b0A= 1.52200e-01, cbA= 2.65266e+05, b0B= 1.52200e-01, cbB= 2.65266e+05 62: functype[105]=BONDS, b0A= 1.22900e-01, cbA= 4.76976e+05, b0B= 1.22900e-01, cbB= 4.76976e+05 62: functype[106]=BONDS, b0A= 1.33500e-01, cbA= 4.10032e+05, b0B= 1.33500e-01, cbB= 4.10032e+05 62: functype[107]=BONDS, b0A= 1.44900e-01, cbA= 2.82002e+05, b0B= 1.44900e-01, cbB= 2.82002e+05 62: functype[108]=BONDS, b0A= 1.51000e-01, cbA= 2.65266e+05, b0B= 1.51000e-01, cbB= 2.65266e+05 62: functype[109]=BONDS, b0A= 1.40000e-01, cbA= 3.92459e+05, b0B= 1.40000e-01, cbB= 3.92459e+05 62: functype[110]=BONDS, b0A= 1.08000e-01, cbA= 3.07106e+05, b0B= 1.08000e-01, cbB= 3.07106e+05 62: functype[111]=BONDS, b0A= 1.46300e-01, cbA= 2.82002e+05, b0B= 1.46300e-01, cbB= 2.82002e+05 62: functype[112]=BONDS, b0A= 1.34000e-01, cbA= 4.02501e+05, b0B= 1.34000e-01, cbB= 4.02501e+05 62: functype[113]=BONDS, b0A= 1.81000e-01, cbA= 1.85770e+05, b0B= 1.81000e-01, cbB= 1.85770e+05 62: functype[114]=BONDS, b0A= 1.33600e-01, cbA= 2.29283e+05, b0B= 1.33600e-01, cbB= 2.29283e+05 62: functype[115]=BONDS, b0A= 1.25000e-01, cbA= 5.48941e+05, b0B= 1.25000e-01, cbB= 5.48941e+05 62: functype[116]=ANGLES, thA= 1.09500e+02, ctA= 2.92880e+02, thB= 1.09500e+02, ctB= 2.92880e+02 62: functype[117]=ANGLES, thA= 1.11200e+02, ctA= 6.69440e+02, thB= 1.11200e+02, ctB= 6.69440e+02 62: functype[118]=ANGLES, thA= 1.10700e+02, ctA= 3.13800e+02, thB= 1.10700e+02, ctB= 3.13800e+02 62: functype[119]=ANGLES, thA= 1.11100e+02, ctA= 5.27184e+02, thB= 1.11100e+02, ctB= 5.27184e+02 62: functype[120]=ANGLES, thA= 1.12700e+02, ctA= 4.88273e+02, thB= 1.12700e+02, ctB= 4.88273e+02 62: functype[121]=ANGLES, thA= 1.07800e+02, ctA= 2.76144e+02, thB= 1.07800e+02, ctB= 2.76144e+02 62: functype[122]=ANGLES, thA= 1.20400e+02, ctA= 6.69440e+02, thB= 1.20400e+02, ctB= 6.69440e+02 62: functype[123]=ANGLES, thA= 1.16600e+02, ctA= 5.85760e+02, thB= 1.16600e+02, ctB= 5.85760e+02 62: functype[124]=ANGLES, thA= 1.22900e+02, ctA= 6.69440e+02, thB= 1.22900e+02, ctB= 6.69440e+02 62: functype[125]=ANGLES, thA= 1.19800e+02, ctA= 2.92880e+02, thB= 1.19800e+02, ctB= 2.92880e+02 62: functype[126]=ANGLES, thA= 1.21900e+02, ctA= 4.18400e+02, thB= 1.21900e+02, ctB= 4.18400e+02 62: functype[127]=ANGLES, thA= 1.18400e+02, ctA= 3.17984e+02, thB= 1.18400e+02, ctB= 3.17984e+02 62: functype[128]=ANGLES, thA= 1.09700e+02, ctA= 6.69440e+02, thB= 1.09700e+02, ctB= 6.69440e+02 62: functype[129]=ANGLES, thA= 1.10100e+02, ctA= 5.27184e+02, thB= 1.10100e+02, ctB= 5.27184e+02 62: functype[130]=ANGLES, thA= 1.14000e+02, ctA= 5.27184e+02, thB= 1.14000e+02, ctB= 5.27184e+02 62: functype[131]=ANGLES, thA= 1.20000e+02, ctA= 5.85760e+02, thB= 1.20000e+02, ctB= 5.85760e+02 62: functype[132]=ANGLES, thA= 1.20000e+02, ctA= 5.27184e+02, thB= 1.20000e+02, ctB= 5.27184e+02 62: functype[133]=ANGLES, thA= 1.20000e+02, ctA= 2.92880e+02, thB= 1.20000e+02, ctB= 2.92880e+02 62: functype[134]=ANGLES, thA= 1.18400e+02, ctA= 2.92880e+02, thB= 1.18400e+02, ctB= 2.92880e+02 62: functype[135]=ANGLES, thA= 1.23200e+02, ctA= 4.18400e+02, thB= 1.23200e+02, ctB= 4.18400e+02 62: functype[136]=ANGLES, thA= 1.08600e+02, ctA= 4.18400e+02, thB= 1.08600e+02, ctB= 4.18400e+02 62: functype[137]=ANGLES, thA= 9.60000e+01, ctA= 3.68192e+02, thB= 9.60000e+01, ctB= 3.68192e+02 62: functype[138]=ANGLES, thA= 1.17000e+02, ctA= 5.85760e+02, thB= 1.17000e+02, ctB= 5.85760e+02 62: functype[139]=ANGLES, thA= 1.26000e+02, ctA= 6.69440e+02, thB= 1.26000e+02, ctB= 6.69440e+02 62: functype[140]=PDIHS, phiA= 1.80000000e+02, cpA= 4.39319992e+01, phiB= 1.80000000e+02, cpB= 4.39319992e+01, mult=2 62: functype[141]=PDIHS, phiA= 1.80000000e+02, cpA= 4.18400002e+00, phiB= 1.80000000e+02, cpB= 4.18400002e+00, mult=2 62: functype[142]=PDIHS, phiA= 1.80000000e+02, cpA= 4.60239983e+00, phiB= 1.80000000e+02, cpB= 4.60239983e+00, mult=2 62: functype[143]=RBDIHS, rbcA[0]= 5.46010017e-01, rbcA[1]= 1.63803005e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-2.18405008e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 5.46010017e-01, rbcB[1]= 1.63803005e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-2.18405008e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[144]=RBDIHS, rbcA[0]= 7.25920022e-01, rbcA[1]= 2.17776990e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-2.90370011e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 7.25920022e-01, rbcB[1]= 2.17776990e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-2.90370011e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[145]=RBDIHS, rbcA[0]= 1.27611995e+00, rbcA[1]= 1.16734004e+00, rbcA[2]= 8.95380020e-01, rbcA[3]=-3.33884001e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 1.27611995e+00, rbcB[1]= 1.16734004e+00, rbcB[2]= 8.95380020e-01, rbcB[3]=-3.33884001e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[146]=RBDIHS, rbcA[0]=-6.91824007e+00, rbcA[1]= 4.67562008e+00, rbcA[2]= 2.24261999e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-6.91824007e+00, rbcB[1]= 4.67562008e+00, rbcB[2]= 2.24261999e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[147]=RBDIHS, rbcA[0]= 9.70690012e-01, rbcA[1]= 2.91206002e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-3.88275003e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 9.70690012e-01, rbcB[1]= 2.91206002e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-3.88275003e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[148]=RBDIHS, rbcA[0]= 6.27600014e-01, rbcA[1]= 1.88279998e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-2.51040006e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 6.27600014e-01, rbcB[1]= 1.88279998e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-2.51040006e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[149]=RBDIHS, rbcA[0]=-1.58989996e-01, rbcA[1]=-4.76980001e-01, rbcA[2]= 0.00000000e+00, rbcA[3]= 6.35959983e-01, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-1.58989996e-01, rbcB[1]=-4.76980001e-01, rbcB[2]= 0.00000000e+00, rbcB[3]= 6.35959983e-01, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[150]=RBDIHS, rbcA[0]= 1.03637600e+01, rbcA[1]=-6.60654020e+00, rbcA[2]=-1.04934702e+01, rbcA[3]= 6.73623991e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 1.03637600e+01, rbcB[1]=-6.60654020e+00, rbcB[2]=-1.04934702e+01, rbcB[3]= 6.73623991e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[151]=RBDIHS, rbcA[0]= 5.00825024e+00, rbcA[1]=-1.69869995e+00, rbcA[2]=-3.72379988e-01, rbcA[3]=-2.93716002e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 5.00825024e+00, rbcB[1]=-1.69869995e+00, rbcB[2]=-3.72379988e-01, rbcB[3]=-2.93716002e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[152]=RBDIHS, rbcA[0]= 2.92880011e+00, rbcA[1]=-1.46440005e+00, rbcA[2]= 2.09199995e-01, rbcA[3]=-1.67359996e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 2.92880011e+00, rbcB[1]=-1.46440005e+00, rbcB[2]= 2.09199995e-01, rbcB[3]=-1.67359996e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[153]=RBDIHS, rbcA[0]= 5.77183008e+00, rbcA[1]=-2.67147994e+00, rbcA[2]= 9.58140016e-01, rbcA[3]=-4.05847979e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 5.77183008e+00, rbcB[1]=-2.67147994e+00, rbcB[2]= 9.58140016e-01, rbcB[3]=-4.05847979e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[154]=RBDIHS, rbcA[0]= 8.03330004e-01, rbcA[1]= 2.40999007e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-3.21331000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 8.03330004e-01, rbcB[1]= 2.40999007e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-3.21331000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[155]=RBDIHS, rbcA[0]= 2.05016003e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-2.05016003e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 2.05016003e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-2.05016003e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[156]=RBDIHS, rbcA[0]= 3.02879791e+01, rbcA[1]=-4.81160021e+00, rbcA[2]=-2.54763794e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 3.02879791e+01, rbcB[1]=-4.81160021e+00, rbcB[2]=-2.54763794e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[157]=RBDIHS, rbcA[0]= 2.54763794e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-2.54763794e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 2.54763794e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-2.54763794e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[158]=RBDIHS, rbcA[0]= 1.57025499e+01, rbcA[1]= 3.17565594e+01, rbcA[2]=-3.66935992e+00, rbcA[3]=-4.37897491e+01, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 1.57025499e+01, rbcB[1]= 3.17565594e+01, rbcB[2]=-3.66935992e+00, rbcB[3]=-4.37897491e+01, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[159]=RBDIHS, rbcA[0]=-1.03574896e+01, rbcA[1]=-2.95871601e+01, rbcA[2]=-1.16734004e+00, rbcA[3]= 4.11119919e+01, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-1.03574896e+01, rbcB[1]=-2.95871601e+01, rbcB[2]=-1.16734004e+00, rbcB[3]= 4.11119919e+01, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[160]=RBDIHS, rbcA[0]= 4.50198984e+00, rbcA[1]= 7.82410026e-01, rbcA[2]=-1.60247004e+00, rbcA[3]=-3.68192005e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 4.50198984e+00, rbcB[1]= 7.82410026e-01, rbcB[2]=-1.60247004e+00, rbcB[3]=-3.68192005e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[161]=RBDIHS, rbcA[0]= 4.22589988e-01, rbcA[1]= 2.70705009e+00, rbcA[2]=-3.12964010e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 4.22589988e-01, rbcB[1]= 2.70705009e+00, rbcB[2]=-3.12964010e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[162]=RBDIHS, rbcA[0]=-7.65670002e-01, rbcA[1]= 2.70705009e+00, rbcA[2]= 4.02501011e+00, rbcA[3]=-5.96639013e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-7.65670002e-01, rbcB[1]= 2.70705009e+00, rbcB[2]= 4.02501011e+00, rbcB[3]=-5.96639013e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[163]=RBDIHS, rbcA[0]= 9.66499984e-01, rbcA[1]= 2.89950991e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-3.86600995e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 9.66499984e-01, rbcB[1]= 2.89950991e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-3.86600995e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[164]=RBDIHS, rbcA[0]=-4.23421001e+00, rbcA[1]= 7.22159004e+00, rbcA[2]= 1.90789998e+00, rbcA[3]=-4.89527988e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-4.23421001e+00, rbcB[1]= 7.22159004e+00, rbcB[2]= 1.90789998e+00, rbcB[3]=-4.89527988e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[165]=RBDIHS, rbcA[0]= 3.03339996e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-3.03339996e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 3.03339996e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-3.03339996e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[166]=RBDIHS, rbcA[0]= 1.02319698e+01, rbcA[1]= 3.52082992e+00, rbcA[2]=-3.97899008e+00, rbcA[3]=-9.77381992e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 1.02319698e+01, rbcB[1]= 3.52082992e+00, rbcB[2]=-3.97899008e+00, rbcB[3]=-9.77381992e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[167]=RBDIHS, rbcA[0]= 5.49777985e+00, rbcA[1]= 1.41838002e+00, rbcA[2]=-6.91615009e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 5.49777985e+00, rbcB[1]= 1.41838002e+00, rbcB[2]=-6.91615009e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[168]=RBDIHS, rbcA[0]=-1.21755004e+00, rbcA[1]=-3.65264010e+00, rbcA[2]= 0.00000000e+00, rbcA[3]= 4.87018013e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-1.21755004e+00, rbcB[1]=-3.65264010e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 4.87018013e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[169]=RBDIHS, rbcA[0]=-1.26775002e+00, rbcA[1]= 3.02084994e+00, rbcA[2]= 1.74473000e+00, rbcA[3]=-3.49781990e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-1.26775002e+00, rbcB[1]= 3.02084994e+00, rbcB[2]= 1.74473000e+00, rbcB[3]=-3.49781990e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[170]=RBDIHS, rbcA[0]= 3.80117011e+00, rbcA[1]=-6.95172024e+00, rbcA[2]=-1.01671004e+00, rbcA[3]= 4.16726017e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 3.80117011e+00, rbcB[1]=-6.95172024e+00, rbcB[2]=-1.01671004e+00, rbcB[3]= 4.16726017e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[171]=RBDIHS, rbcA[0]= 3.70279998e-01, rbcA[1]= 1.11085999e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-1.48114002e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 3.70279998e-01, rbcB[1]= 1.11085999e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-1.48114002e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[172]=RBDIHS, rbcA[0]= 3.32042198e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-3.32042198e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 3.32042198e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-3.32042198e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[173]=RBDIHS, rbcA[0]= 1.63176003e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-1.63176003e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 1.63176003e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-1.63176003e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[174]=RBDIHS, rbcA[0]= 3.40787005e+00, rbcA[1]=-2.80537009e+00, rbcA[2]=-3.59820008e-01, rbcA[3]=-2.42670000e-01, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 3.40787005e+00, rbcB[1]=-2.80537009e+00, rbcB[2]=-3.59820008e-01, rbcB[3]=-2.42670000e-01, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[175]=RBDIHS, rbcA[0]=-1.62590199e+01, rbcA[1]= 9.08765030e+00, rbcA[2]= 7.17138004e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-1.62590199e+01, rbcB[1]= 9.08765030e+00, rbcB[2]= 7.17138004e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[176]=RBDIHS, rbcA[0]= 9.45590019e-01, rbcA[1]= 2.83675003e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-3.78234005e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 9.45590019e-01, rbcB[1]= 2.83675003e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-3.78234005e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[177]=RBDIHS, rbcA[0]=-1.50624001e+00, rbcA[1]= 5.37225008e+00, rbcA[2]= 1.17989004e+00, rbcA[3]=-5.04589987e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-1.50624001e+00, rbcB[1]= 5.37225008e+00, rbcB[2]= 1.17989004e+00, rbcB[3]=-5.04589987e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[178]=RBDIHS, rbcA[0]= 1.00416005e+00, rbcA[1]= 3.01248002e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-4.01664019e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 1.00416005e+00, rbcB[1]= 3.01248002e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-4.01664019e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[179]=RBDIHS, rbcA[0]= 8.79267979e+00, rbcA[1]=-1.18344402e+01, rbcA[2]= 1.07528996e+00, rbcA[3]= 1.96648002e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 8.79267979e+00, rbcB[1]=-1.18344402e+01, rbcB[2]= 1.07528996e+00, rbcB[3]= 1.96648002e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[180]=RBDIHS, rbcA[0]=-5.77392006e+00, rbcA[1]= 3.38485003e+00, rbcA[2]= 2.38906002e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-5.77392006e+00, rbcB[1]= 3.38485003e+00, rbcB[2]= 2.38906002e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[181]=RBDIHS, rbcA[0]=-9.08345985e+00, rbcA[1]= 9.75708961e+00, rbcA[2]= 3.45180011e+00, rbcA[3]=-4.12542009e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-9.08345985e+00, rbcB[1]= 9.75708961e+00, rbcB[2]= 3.45180011e+00, rbcB[3]=-4.12542009e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[182]=RBDIHS, rbcA[0]=-4.70699996e-01, rbcA[1]=-1.41209996e+00, rbcA[2]= 0.00000000e+00, rbcA[3]= 1.88279998e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-4.70699996e-01, rbcB[1]=-1.41209996e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 1.88279998e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[183]=RBDIHS, rbcA[0]= 3.43088007e+00, rbcA[1]= 0.00000000e+00, rbcA[2]=-3.43088007e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 3.43088007e+00, rbcB[1]= 0.00000000e+00, rbcB[2]=-3.43088007e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[184]=RBDIHS, rbcA[0]= 2.57315993e+00, rbcA[1]= 3.49781990e+00, rbcA[2]=-1.10038996e+00, rbcA[3]=-4.97059011e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 2.57315993e+00, rbcB[1]= 3.49781990e+00, rbcB[2]=-1.10038996e+00, rbcB[3]=-4.97059011e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[185]=RBDIHS, rbcA[0]=-8.22160006e-01, rbcA[1]= 1.12758994e+00, rbcA[2]=-3.05440009e-01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-8.22160006e-01, rbcB[1]= 1.12758994e+00, rbcB[2]=-3.05440009e-01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[186]=LJ14, c6A= 3.20536114e-04, c12A= 1.71928207e-07, c6B= 3.20536114e-04, c12B= 1.71928207e-07 62: functype[187]=LJ14, c6A= 1.30458479e-03, c12A= 1.92011203e-06, c6B= 1.30458479e-03, c12B= 1.92011203e-06 62: functype[188]=LJ14, c6A= 1.40760513e-03, c12A= 1.25315830e-06, c6B= 1.40760513e-03, c12B= 1.25315830e-06 62: functype[189]=LJ14, c6A= 1.67637295e-03, c12A= 1.97547138e-06, c6B= 1.67637295e-03, c12B= 1.97547138e-06 62: functype[190]=LJ14, c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 0.00000000e+00 62: functype[191]=LJ14, c6A= 2.49447097e-04, c12A= 1.67110088e-07, c6B= 2.49447097e-04, c12B= 1.67110088e-07 62: functype[192]=LJ14, c6A= 1.01525197e-03, c12A= 1.86630257e-06, c6B= 1.01525197e-03, c12B= 1.86630257e-06 62: functype[193]=LJ14, c6A= 6.12890653e-05, c12A= 1.49631507e-08, c6B= 6.12890653e-05, c12B= 1.49631507e-08 62: functype[194]=LJ14, c6A= 2.69145414e-04, c12A= 1.09064160e-07, c6B= 2.69145414e-04, c12B= 1.09064160e-07 62: functype[195]=LJ14, c6A= 1.09542510e-03, c12A= 1.21804135e-06, c6B= 1.09542510e-03, c12B= 1.21804135e-06 62: functype[196]=LJ14, c6A= 3.86982108e-04, c12A= 3.18863499e-07, c6B= 3.86982108e-04, c12B= 3.18863499e-07 62: functype[197]=LJ14, c6A= 1.57502061e-03, c12A= 3.56110013e-06, c6B= 1.57502061e-03, c12B= 3.56110013e-06 62: functype[198]=LJ14, c6A= 2.44342256e-03, c12A= 6.79494860e-06, c6B= 2.44342256e-03, c12B= 6.79494860e-06 62: functype[199]=LJ14, c6A= 1.40194211e-03, c12A= 2.15310411e-06, c6B= 1.40194211e-03, c12B= 2.15310411e-06 62: functype[200]=LJ14, c6A= 1.09101785e-03, c12A= 2.09276800e-06, c6B= 1.09101785e-03, c12B= 2.09276800e-06 62: functype[201]=LJ14, c6A= 2.68062693e-04, c12A= 1.87387855e-07, c6B= 2.68062693e-04, c12B= 1.87387855e-07 62: functype[202]=LJ14, c6A= 2.26258271e-04, c12A= 1.37484790e-07, c6B= 2.26258271e-04, c12B= 1.37484790e-07 62: functype[203]=LJ14, c6A= 2.43143426e-04, c12A= 1.54167822e-07, c6B= 2.43143426e-04, c12B= 1.54167822e-07 62: functype[204]=LJ14, c6A= 1.17243768e-03, c12A= 2.34671188e-06, c6B= 1.17243768e-03, c12B= 2.34671188e-06 62: functype[205]=LJ14, c6A= 1.69256027e-03, c12A= 3.99321743e-06, c6B= 1.69256027e-03, c12B= 3.99321743e-06 62: functype[206]=LJ14, c6A= 5.04237469e-05, c12A= 1.01280841e-08, c6B= 5.04237469e-05, c12B= 1.01280841e-08 62: functype[207]=LJ14, c6A= 2.34763342e-04, c12A= 1.14652082e-07, c6B= 2.34763342e-04, c12B= 1.14652082e-07 62: functype[208]=LJ14, c6A= 5.76812672e-05, c12A= 1.02660236e-08, c6B= 5.76812672e-05, c12B= 1.02660236e-08 62: functype[209]=LJ14, c6A= 3.60245234e-03, c12A= 5.76973571e-06, c6B= 3.60245234e-03, c12B= 5.76973571e-06 62: functype[210]=LJ14, c6A= 6.88817876e-04, c12A= 5.02148339e-07, c6B= 6.88817876e-04, c12B= 5.02148339e-07 62: functype[211]=LJ14, c6A= 4.34922846e-03, c12A= 1.07007354e-05, c6B= 4.34922846e-03, c12B= 1.07007354e-05 62: reppow = 12 62: fudgeQQ = 0.5 62: cmap 62: moltype (0): 62: name="Protein_chain_B" 62: atoms: 62: atom (156): 62: atom[ 0]={type= 0, typeB= 0, ptype= Atom, m= 1.40027e+01, q=-3.00000e-01, mB= 1.40027e+01, qB=-3.00000e-01, resind= 0, atomnumber= 7} 62: atom[ 1]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 62: atom[ 2]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 62: atom[ 3]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 62: atom[ 4]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 2.50000e-01, mB= 1.20110e+01, qB= 2.50000e-01, resind= 0, atomnumber= 6} 62: atom[ 5]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 62: atom[ 6]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 0, atomnumber= 6} 62: atom[ 7]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 62: atom[ 8]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 62: atom[ 9]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 0, atomnumber= 6} 62: atom[ 10]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 62: atom[ 11]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 62: atom[ 12]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 0, atomnumber= 6} 62: atom[ 13]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 62: atom[ 14]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 62: atom[ 15]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.90000e-01, mB= 1.20110e+01, qB= 1.90000e-01, resind= 0, atomnumber= 6} 62: atom[ 16]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 62: atom[ 17]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 62: atom[ 18]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-3.00000e-01, mB= 1.40067e+01, qB=-3.00000e-01, resind= 0, atomnumber= 7} 62: atom[ 19]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 62: atom[ 20]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 62: atom[ 21]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 62: atom[ 22]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 0, atomnumber= 6} 62: atom[ 23]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 0, atomnumber= 8} 62: atom[ 24]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 1, atomnumber= 7} 62: atom[ 25]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 1, atomnumber= 1} 62: atom[ 26]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 1, atomnumber= 6} 62: atom[ 27]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 62: atom[ 28]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-6.00000e-02, mB= 1.20110e+01, qB=-6.00000e-02, resind= 1, atomnumber= 6} 62: atom[ 29]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 62: atom[ 30]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 1, atomnumber= 6} 62: atom[ 31]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 62: atom[ 32]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 62: atom[ 33]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 62: atom[ 34]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 1, atomnumber= 6} 62: atom[ 35]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 62: atom[ 36]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 62: atom[ 37]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 62: atom[ 38]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 1, atomnumber= 6} 62: atom[ 39]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 1, atomnumber= 8} 62: atom[ 40]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 2, atomnumber= 7} 62: atom[ 41]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 2, atomnumber= 1} 62: atom[ 42]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 2, atomnumber= 6} 62: atom[ 43]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 2, atomnumber= 1} 62: atom[ 44]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-5.00000e-03, mB= 1.20110e+01, qB=-5.00000e-03, resind= 2, atomnumber= 6} 62: atom[ 45]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 2, atomnumber= 1} 62: atom[ 46]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 2, atomnumber= 1} 62: atom[ 47]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 62: atom[ 48]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 62: atom[ 49]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 62: atom[ 50]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 62: atom[ 51]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 62: atom[ 52]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 62: atom[ 53]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 62: atom[ 54]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 62: atom[ 55]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 62: atom[ 56]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 62: atom[ 57]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 62: atom[ 58]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 2, atomnumber= 6} 62: atom[ 59]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 2, atomnumber= 8} 62: atom[ 60]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 3, atomnumber= 7} 62: atom[ 61]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 3, atomnumber= 1} 62: atom[ 62]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 8.00000e-02, mB= 1.20110e+01, qB= 8.00000e-02, resind= 3, atomnumber= 6} 62: atom[ 63]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 3, atomnumber= 1} 62: atom[ 64]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 3, atomnumber= 1} 62: atom[ 65]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 3, atomnumber= 6} 62: atom[ 66]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 3, atomnumber= 8} 62: atom[ 67]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 4, atomnumber= 7} 62: atom[ 68]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 4, atomnumber= 1} 62: atom[ 69]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 4, atomnumber= 6} 62: atom[ 70]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 62: atom[ 71]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 4, atomnumber= 6} 62: atom[ 72]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 62: atom[ 73]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 62: atom[ 74]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-5.00000e-02, mB= 1.20110e+01, qB=-5.00000e-02, resind= 4, atomnumber= 6} 62: atom[ 75]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 62: atom[ 76]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 62: atom[ 77]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.90000e-01, mB= 1.20110e+01, qB= 1.90000e-01, resind= 4, atomnumber= 6} 62: atom[ 78]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 62: atom[ 79]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 62: atom[ 80]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-7.00000e-01, mB= 1.40067e+01, qB=-7.00000e-01, resind= 4, atomnumber= 7} 62: atom[ 81]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.40000e-01, mB= 1.00800e+00, qB= 4.40000e-01, resind= 4, atomnumber= 1} 62: atom[ 82]={type= 8, typeB= 8, ptype= Atom, m= 1.20110e+01, q= 6.40000e-01, mB= 1.20110e+01, qB= 6.40000e-01, resind= 4, atomnumber= 6} 62: atom[ 83]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-8.00000e-01, mB= 1.40067e+01, qB=-8.00000e-01, resind= 4, atomnumber= 7} 62: atom[ 84]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.60000e-01, mB= 1.00800e+00, qB= 4.60000e-01, resind= 4, atomnumber= 1} 62: atom[ 85]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.60000e-01, mB= 1.00800e+00, qB= 4.60000e-01, resind= 4, atomnumber= 1} 62: atom[ 86]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-8.00000e-01, mB= 1.40067e+01, qB=-8.00000e-01, resind= 4, atomnumber= 7} 62: atom[ 87]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.60000e-01, mB= 1.00800e+00, qB= 4.60000e-01, resind= 4, atomnumber= 1} 62: atom[ 88]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.60000e-01, mB= 1.00800e+00, qB= 4.60000e-01, resind= 4, atomnumber= 1} 62: atom[ 89]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 4, atomnumber= 6} 62: atom[ 90]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 4, atomnumber= 8} 62: atom[ 91]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 5, atomnumber= 7} 62: atom[ 92]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 5, atomnumber= 1} 62: atom[ 93]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 5, atomnumber= 6} 62: atom[ 94]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 5, atomnumber= 1} 62: atom[ 95]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 6.00000e-02, mB= 1.20110e+01, qB= 6.00000e-02, resind= 5, atomnumber= 6} 62: atom[ 96]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 5, atomnumber= 1} 62: atom[ 97]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 5, atomnumber= 1} 62: atom[ 98]={type= 9, typeB= 9, ptype= Atom, m= 3.20600e+01, q=-3.35000e-01, mB= 3.20600e+01, qB=-3.35000e-01, resind= 5, atomnumber= 16} 62: atom[ 99]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 1.55000e-01, mB= 1.00800e+00, qB= 1.55000e-01, resind= 5, atomnumber= 1} 62: atom[ 100]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 5, atomnumber= 6} 62: atom[ 101]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 5, atomnumber= 8} 62: atom[ 102]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 6, atomnumber= 7} 62: atom[ 103]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 6, atomnumber= 1} 62: atom[ 104]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 6, atomnumber= 6} 62: atom[ 105]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 62: atom[ 106]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 6, atomnumber= 6} 62: atom[ 107]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 62: atom[ 108]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 62: atom[ 109]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-2.20000e-01, mB= 1.20110e+01, qB=-2.20000e-01, resind= 6, atomnumber= 6} 62: atom[ 110]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 62: atom[ 111]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 62: atom[ 112]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 7.00000e-01, mB= 1.20110e+01, qB= 7.00000e-01, resind= 6, atomnumber= 6} 62: atom[ 113]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-8.00000e-01, mB= 1.59994e+01, qB=-8.00000e-01, resind= 6, atomnumber= 8} 62: atom[ 114]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-8.00000e-01, mB= 1.59994e+01, qB=-8.00000e-01, resind= 6, atomnumber= 8} 62: atom[ 115]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 6, atomnumber= 6} 62: atom[ 116]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 6, atomnumber= 8} 62: atom[ 117]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 7, atomnumber= 7} 62: atom[ 118]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 7, atomnumber= 1} 62: atom[ 119]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 7, atomnumber= 6} 62: atom[ 120]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 62: atom[ 121]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 7, atomnumber= 6} 62: atom[ 122]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 62: atom[ 123]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 62: atom[ 124]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-6.00000e-02, mB= 1.20110e+01, qB=-6.00000e-02, resind= 7, atomnumber= 6} 62: atom[ 125]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 62: atom[ 126]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 7, atomnumber= 6} 62: atom[ 127]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 62: atom[ 128]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 62: atom[ 129]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 62: atom[ 130]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 7, atomnumber= 6} 62: atom[ 131]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 62: atom[ 132]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 62: atom[ 133]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 62: atom[ 134]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 7, atomnumber= 6} 62: atom[ 135]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 7, atomnumber= 8} 62: atom[ 136]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 8, atomnumber= 7} 62: atom[ 137]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 8, atomnumber= 1} 62: atom[ 138]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 8, atomnumber= 6} 62: atom[ 139]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 8, atomnumber= 1} 62: atom[ 140]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 8, atomnumber= 6} 62: atom[ 141]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 8, atomnumber= 1} 62: atom[ 142]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 8, atomnumber= 1} 62: atom[ 143]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 8, atomnumber= 1} 62: atom[ 144]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 8, atomnumber= 6} 62: atom[ 145]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 8, atomnumber= 8} 62: atom[ 146]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 9, atomnumber= 7} 62: atom[ 147]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 9, atomnumber= 1} 62: atom[ 148]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 9, atomnumber= 6} 62: atom[ 149]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 9, atomnumber= 1} 62: atom[ 150]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 9, atomnumber= 6} 62: atom[ 151]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 9, atomnumber= 1} 62: atom[ 152]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 9, atomnumber= 1} 62: atom[ 153]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 9, atomnumber= 1} 62: atom[ 154]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 9, atomnumber= 6} 62: atom[ 155]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 9, atomnumber= 8} 62: atom (156): 62: atom[0]={name="N"} 62: atom[1]={name="H1"} 62: atom[2]={name="H2"} 62: atom[3]={name="H3"} 62: atom[4]={name="CA"} 62: atom[5]={name="HA"} 62: atom[6]={name="CB"} 62: atom[7]={name="HB1"} 62: atom[8]={name="HB2"} 62: atom[9]={name="CG"} 62: atom[10]={name="HG1"} 62: atom[11]={name="HG2"} 62: atom[12]={name="CD"} 62: atom[13]={name="HD1"} 62: atom[14]={name="HD2"} 62: atom[15]={name="CE"} 62: atom[16]={name="HE1"} 62: atom[17]={name="HE2"} 62: atom[18]={name="NZ"} 62: atom[19]={name="HZ1"} 62: atom[20]={name="HZ2"} 62: atom[21]={name="HZ3"} 62: atom[22]={name="C"} 62: atom[23]={name="O"} 62: atom[24]={name="N"} 62: atom[25]={name="H"} 62: atom[26]={name="CA"} 62: atom[27]={name="HA"} 62: atom[28]={name="CB"} 62: atom[29]={name="HB"} 62: atom[30]={name="CG1"} 62: atom[31]={name="HG11"} 62: atom[32]={name="HG12"} 62: atom[33]={name="HG13"} 62: atom[34]={name="CG2"} 62: atom[35]={name="HG21"} 62: atom[36]={name="HG22"} 62: atom[37]={name="HG23"} 62: atom[38]={name="C"} 62: atom[39]={name="O"} 62: atom[40]={name="N"} 62: atom[41]={name="H"} 62: atom[42]={name="CA"} 62: atom[43]={name="HA"} 62: atom[44]={name="CB"} 62: atom[45]={name="HB1"} 62: atom[46]={name="HB2"} 62: atom[47]={name="CG"} 62: atom[48]={name="CD1"} 62: atom[49]={name="HD1"} 62: atom[50]={name="CD2"} 62: atom[51]={name="HD2"} 62: atom[52]={name="CE1"} 62: atom[53]={name="HE1"} 62: atom[54]={name="CE2"} 62: atom[55]={name="HE2"} 62: atom[56]={name="CZ"} 62: atom[57]={name="HZ"} 62: atom[58]={name="C"} 62: atom[59]={name="O"} 62: atom[60]={name="N"} 62: atom[61]={name="H"} 62: atom[62]={name="CA"} 62: atom[63]={name="HA1"} 62: atom[64]={name="HA2"} 62: atom[65]={name="C"} 62: atom[66]={name="O"} 62: atom[67]={name="N"} 62: atom[68]={name="H"} 62: atom[69]={name="CA"} 62: atom[70]={name="HA"} 62: atom[71]={name="CB"} 62: atom[72]={name="HB1"} 62: atom[73]={name="HB2"} 62: atom[74]={name="CG"} 62: atom[75]={name="HG1"} 62: atom[76]={name="HG2"} 62: atom[77]={name="CD"} 62: atom[78]={name="HD1"} 62: atom[79]={name="HD2"} 62: atom[80]={name="NE"} 62: atom[81]={name="HE"} 62: atom[82]={name="CZ"} 62: atom[83]={name="NH1"} 62: atom[84]={name="HH11"} 62: atom[85]={name="HH12"} 62: atom[86]={name="NH2"} 62: atom[87]={name="HH21"} 62: atom[88]={name="HH22"} 62: atom[89]={name="C"} 62: atom[90]={name="O"} 62: atom[91]={name="N"} 62: atom[92]={name="H"} 62: atom[93]={name="CA"} 62: atom[94]={name="HA"} 62: atom[95]={name="CB"} 62: atom[96]={name="HB1"} 62: atom[97]={name="HB2"} 62: atom[98]={name="SG"} 62: atom[99]={name="HG"} 62: atom[100]={name="C"} 62: atom[101]={name="O"} 62: atom[102]={name="N"} 62: atom[103]={name="H"} 62: atom[104]={name="CA"} 62: atom[105]={name="HA"} 62: atom[106]={name="CB"} 62: atom[107]={name="HB1"} 62: atom[108]={name="HB2"} 62: atom[109]={name="CG"} 62: atom[110]={name="HG1"} 62: atom[111]={name="HG2"} 62: atom[112]={name="CD"} 62: atom[113]={name="OE1"} 62: atom[114]={name="OE2"} 62: atom[115]={name="C"} 62: atom[116]={name="O"} 62: atom[117]={name="N"} 62: atom[118]={name="H"} 62: atom[119]={name="CA"} 62: atom[120]={name="HA"} 62: atom[121]={name="CB"} 62: atom[122]={name="HB1"} 62: atom[123]={name="HB2"} 62: atom[124]={name="CG"} 62: atom[125]={name="HG"} 62: atom[126]={name="CD1"} 62: atom[127]={name="HD11"} 62: atom[128]={name="HD12"} 62: atom[129]={name="HD13"} 62: atom[130]={name="CD2"} 62: atom[131]={name="HD21"} 62: atom[132]={name="HD22"} 62: atom[133]={name="HD23"} 62: atom[134]={name="C"} 62: atom[135]={name="O"} 62: atom[136]={name="N"} 62: atom[137]={name="H"} 62: atom[138]={name="CA"} 62: atom[139]={name="HA"} 62: atom[140]={name="CB"} 62: atom[141]={name="HB1"} 62: atom[142]={name="HB2"} 62: atom[143]={name="HB3"} 62: atom[144]={name="C"} 62: atom[145]={name="O"} 62: atom[146]={name="N"} 62: atom[147]={name="H"} 62: atom[148]={name="CA"} 62: atom[149]={name="HA"} 62: atom[150]={name="CB"} 62: atom[151]={name="HB1"} 62: atom[152]={name="HB2"} 62: atom[153]={name="HB3"} 62: atom[154]={name="C"} 62: atom[155]={name="O"} 62: type (156): 62: type[0]={name="opls_287",nameB="opls_287"} 62: type[1]={name="opls_290",nameB="opls_290"} 62: type[2]={name="opls_290",nameB="opls_290"} 62: type[3]={name="opls_290",nameB="opls_290"} 62: type[4]={name="opls_293B",nameB="opls_293B"} 62: type[5]={name="opls_140",nameB="opls_140"} 62: type[6]={name="opls_136",nameB="opls_136"} 62: type[7]={name="opls_140",nameB="opls_140"} 62: type[8]={name="opls_140",nameB="opls_140"} 62: type[9]={name="opls_136",nameB="opls_136"} 62: type[10]={name="opls_140",nameB="opls_140"} 62: type[11]={name="opls_140",nameB="opls_140"} 62: type[12]={name="opls_136",nameB="opls_136"} 62: type[13]={name="opls_140",nameB="opls_140"} 62: type[14]={name="opls_140",nameB="opls_140"} 62: type[15]={name="opls_292",nameB="opls_292"} 62: type[16]={name="opls_140",nameB="opls_140"} 62: type[17]={name="opls_140",nameB="opls_140"} 62: type[18]={name="opls_287",nameB="opls_287"} 62: type[19]={name="opls_290",nameB="opls_290"} 62: type[20]={name="opls_290",nameB="opls_290"} 62: type[21]={name="opls_290",nameB="opls_290"} 62: type[22]={name="opls_235",nameB="opls_235"} 62: type[23]={name="opls_236",nameB="opls_236"} 62: type[24]={name="opls_238",nameB="opls_238"} 62: type[25]={name="opls_241",nameB="opls_241"} 62: type[26]={name="opls_224B",nameB="opls_224B"} 62: type[27]={name="opls_140",nameB="opls_140"} 62: type[28]={name="opls_137",nameB="opls_137"} 62: type[29]={name="opls_140",nameB="opls_140"} 62: type[30]={name="opls_135",nameB="opls_135"} 62: type[31]={name="opls_140",nameB="opls_140"} 62: type[32]={name="opls_140",nameB="opls_140"} 62: type[33]={name="opls_140",nameB="opls_140"} 62: type[34]={name="opls_135",nameB="opls_135"} 62: type[35]={name="opls_140",nameB="opls_140"} 62: type[36]={name="opls_140",nameB="opls_140"} 62: type[37]={name="opls_140",nameB="opls_140"} 62: type[38]={name="opls_235",nameB="opls_235"} 62: type[39]={name="opls_236",nameB="opls_236"} 62: type[40]={name="opls_238",nameB="opls_238"} 62: type[41]={name="opls_241",nameB="opls_241"} 62: type[42]={name="opls_224B",nameB="opls_224B"} 62: type[43]={name="opls_140",nameB="opls_140"} 62: type[44]={name="opls_149",nameB="opls_149"} 62: type[45]={name="opls_140",nameB="opls_140"} 62: type[46]={name="opls_140",nameB="opls_140"} 62: type[47]={name="opls_145",nameB="opls_145"} 62: type[48]={name="opls_145",nameB="opls_145"} 62: type[49]={name="opls_146",nameB="opls_146"} 62: type[50]={name="opls_145",nameB="opls_145"} 62: type[51]={name="opls_146",nameB="opls_146"} 62: type[52]={name="opls_145",nameB="opls_145"} 62: type[53]={name="opls_146",nameB="opls_146"} 62: type[54]={name="opls_145",nameB="opls_145"} 62: type[55]={name="opls_146",nameB="opls_146"} 62: type[56]={name="opls_145",nameB="opls_145"} 62: type[57]={name="opls_146",nameB="opls_146"} 62: type[58]={name="opls_235",nameB="opls_235"} 62: type[59]={name="opls_236",nameB="opls_236"} 62: type[60]={name="opls_238",nameB="opls_238"} 62: type[61]={name="opls_241",nameB="opls_241"} 62: type[62]={name="opls_223B",nameB="opls_223B"} 62: type[63]={name="opls_140",nameB="opls_140"} 62: type[64]={name="opls_140",nameB="opls_140"} 62: type[65]={name="opls_235",nameB="opls_235"} 62: type[66]={name="opls_236",nameB="opls_236"} 62: type[67]={name="opls_238",nameB="opls_238"} 62: type[68]={name="opls_241",nameB="opls_241"} 62: type[69]={name="opls_224B",nameB="opls_224B"} 62: type[70]={name="opls_140",nameB="opls_140"} 62: type[71]={name="opls_136",nameB="opls_136"} 62: type[72]={name="opls_140",nameB="opls_140"} 62: type[73]={name="opls_140",nameB="opls_140"} 62: type[74]={name="opls_308",nameB="opls_308"} 62: type[75]={name="opls_140",nameB="opls_140"} 62: type[76]={name="opls_140",nameB="opls_140"} 62: type[77]={name="opls_307",nameB="opls_307"} 62: type[78]={name="opls_140",nameB="opls_140"} 62: type[79]={name="opls_140",nameB="opls_140"} 62: type[80]={name="opls_303",nameB="opls_303"} 62: type[81]={name="opls_304",nameB="opls_304"} 62: type[82]={name="opls_302",nameB="opls_302"} 62: type[83]={name="opls_300",nameB="opls_300"} 62: type[84]={name="opls_301",nameB="opls_301"} 62: type[85]={name="opls_301",nameB="opls_301"} 62: type[86]={name="opls_300",nameB="opls_300"} 62: type[87]={name="opls_301",nameB="opls_301"} 62: type[88]={name="opls_301",nameB="opls_301"} 62: type[89]={name="opls_235",nameB="opls_235"} 62: type[90]={name="opls_236",nameB="opls_236"} 62: type[91]={name="opls_238",nameB="opls_238"} 62: type[92]={name="opls_241",nameB="opls_241"} 62: type[93]={name="opls_224B",nameB="opls_224B"} 62: type[94]={name="opls_140",nameB="opls_140"} 62: type[95]={name="opls_206",nameB="opls_206"} 62: type[96]={name="opls_140",nameB="opls_140"} 62: type[97]={name="opls_140",nameB="opls_140"} 62: type[98]={name="opls_200",nameB="opls_200"} 62: type[99]={name="opls_204",nameB="opls_204"} 62: type[100]={name="opls_235",nameB="opls_235"} 62: type[101]={name="opls_236",nameB="opls_236"} 62: type[102]={name="opls_238",nameB="opls_238"} 62: type[103]={name="opls_241",nameB="opls_241"} 62: type[104]={name="opls_224B",nameB="opls_224B"} 62: type[105]={name="opls_140",nameB="opls_140"} 62: type[106]={name="opls_136",nameB="opls_136"} 62: type[107]={name="opls_140",nameB="opls_140"} 62: type[108]={name="opls_140",nameB="opls_140"} 62: type[109]={name="opls_274",nameB="opls_274"} 62: type[110]={name="opls_140",nameB="opls_140"} 62: type[111]={name="opls_140",nameB="opls_140"} 62: type[112]={name="opls_271",nameB="opls_271"} 62: type[113]={name="opls_272",nameB="opls_272"} 62: type[114]={name="opls_272",nameB="opls_272"} 62: type[115]={name="opls_235",nameB="opls_235"} 62: type[116]={name="opls_236",nameB="opls_236"} 62: type[117]={name="opls_238",nameB="opls_238"} 62: type[118]={name="opls_241",nameB="opls_241"} 62: type[119]={name="opls_224B",nameB="opls_224B"} 62: type[120]={name="opls_140",nameB="opls_140"} 62: type[121]={name="opls_136",nameB="opls_136"} 62: type[122]={name="opls_140",nameB="opls_140"} 62: type[123]={name="opls_140",nameB="opls_140"} 62: type[124]={name="opls_137",nameB="opls_137"} 62: type[125]={name="opls_140",nameB="opls_140"} 62: type[126]={name="opls_135",nameB="opls_135"} 62: type[127]={name="opls_140",nameB="opls_140"} 62: type[128]={name="opls_140",nameB="opls_140"} 62: type[129]={name="opls_140",nameB="opls_140"} 62: type[130]={name="opls_135",nameB="opls_135"} 62: type[131]={name="opls_140",nameB="opls_140"} 62: type[132]={name="opls_140",nameB="opls_140"} 62: type[133]={name="opls_140",nameB="opls_140"} 62: type[134]={name="opls_235",nameB="opls_235"} 62: type[135]={name="opls_236",nameB="opls_236"} 62: type[136]={name="opls_238",nameB="opls_238"} 62: type[137]={name="opls_241",nameB="opls_241"} 62: type[138]={name="opls_224B",nameB="opls_224B"} 62: type[139]={name="opls_140",nameB="opls_140"} 62: type[140]={name="opls_135",nameB="opls_135"} 62: type[141]={name="opls_140",nameB="opls_140"} 62: type[142]={name="opls_140",nameB="opls_140"} 62: type[143]={name="opls_140",nameB="opls_140"} 62: type[144]={name="opls_235",nameB="opls_235"} 62: type[145]={name="opls_236",nameB="opls_236"} 62: type[146]={name="opls_238",nameB="opls_238"} 62: type[147]={name="opls_241",nameB="opls_241"} 62: type[148]={name="opls_224B",nameB="opls_224B"} 62: type[149]={name="opls_140",nameB="opls_140"} 62: type[150]={name="opls_135",nameB="opls_135"} 62: type[151]={name="opls_140",nameB="opls_140"} 62: type[152]={name="opls_140",nameB="opls_140"} 62: type[153]={name="opls_140",nameB="opls_140"} 62: type[154]={name="opls_235",nameB="opls_235"} 62: type[155]={name="opls_236",nameB="opls_236"} 62: residue (10): 62: residue[0]={name="LYS", nr=1, ic=' '} 62: residue[1]={name="VAL", nr=2, ic=' '} 62: residue[2]={name="PHE", nr=3, ic=' '} 62: residue[3]={name="GLY", nr=4, ic=' '} 62: residue[4]={name="ARG", nr=5, ic=' '} 62: residue[5]={name="CYS", nr=6, ic=' '} 62: residue[6]={name="GLU", nr=7, ic=' '} 62: residue[7]={name="LEU", nr=8, ic=' '} 62: residue[8]={name="ALA", nr=9, ic=' '} 62: residue[9]={name="ALA", nr=10, ic=' '} 62: excls: 62: numLists=156 62: numElements=1828 62: excls[0][num=13]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 22, 23, 24} 62: excls[1][num=8]={0, 1, 2, 3, 4, 5, 6, 22} 62: excls[2][num=8]={0, 1, 2, 3, 4, 5, 6, 22} 62: excls[3][num=8]={0, 1, 2, 3, 4, 5, 6, 22} 62: excls[4][num=18]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 22, 62: 23, 24, 25, 26} 62: excls[5][num=13]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 22, 23, 24} 62: excls[6][num=19]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 62: 14, 15, 22, 23, 24} 62: excls[7][num=11]={0, 4, 5, 6, 7, 8, 9, 10, 11, 12, 22} 62: excls[8][num=11]={0, 4, 5, 6, 7, 8, 9, 10, 11, 12, 22} 62: excls[9][num=17]={0, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 62: 16, 17, 18, 22} 62: excls[10][num=11]={4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15} 62: excls[11][num=11]={4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15} 62: excls[12][num=17]={4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 62: 17, 18, 19, 20, 21} 62: excls[13][num=11]={6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18} 62: excls[14][num=11]={6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18} 62: excls[15][num=14]={6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 62: 20, 21} 62: excls[16][num=11]={9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21} 62: excls[17][num=11]={9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21} 62: excls[18][num=11]={9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21} 62: excls[19][num=8]={12, 15, 16, 17, 18, 19, 20, 21} 62: excls[20][num=8]={12, 15, 16, 17, 18, 19, 20, 21} 62: excls[21][num=8]={12, 15, 16, 17, 18, 19, 20, 21} 62: excls[22][num=18]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 22, 23, 24, 25, 62: 26, 27, 28, 38} 62: excls[23][num=9]={0, 4, 5, 6, 22, 23, 24, 25, 26} 62: excls[24][num=17]={0, 4, 5, 6, 22, 23, 24, 25, 26, 27, 28, 29, 62: 30, 34, 38, 39, 40} 62: excls[25][num=9]={4, 22, 23, 24, 25, 26, 27, 28, 38} 62: excls[26][num=22]={4, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 62: 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42} 62: excls[27][num=12]={22, 24, 25, 26, 27, 28, 29, 30, 34, 38, 39, 62: 40} 62: excls[28][num=18]={22, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 62: 34, 35, 36, 37, 38, 39, 40} 62: excls[29][num=14]={24, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 62: 36, 37, 38} 62: excls[30][num=14]={24, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 62: 36, 37, 38} 62: excls[31][num=8]={26, 28, 29, 30, 31, 32, 33, 34} 62: excls[32][num=8]={26, 28, 29, 30, 31, 32, 33, 34} 62: excls[33][num=8]={26, 28, 29, 30, 31, 32, 33, 34} 62: excls[34][num=14]={24, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 62: 36, 37, 38} 62: excls[35][num=8]={26, 28, 29, 30, 34, 35, 36, 37} 62: excls[36][num=8]={26, 28, 29, 30, 34, 35, 36, 37} 62: excls[37][num=8]={26, 28, 29, 30, 34, 35, 36, 37} 62: excls[38][num=17]={22, 24, 25, 26, 27, 28, 29, 30, 34, 38, 39, 62: 40, 41, 42, 43, 44, 58} 62: excls[39][num=9]={24, 26, 27, 28, 38, 39, 40, 41, 42} 62: excls[40][num=17]={24, 26, 27, 28, 38, 39, 40, 41, 42, 43, 44, 62: 45, 46, 47, 58, 59, 60} 62: excls[41][num=9]={26, 38, 39, 40, 41, 42, 43, 44, 58} 62: excls[42][num=18]={26, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 62: 48, 50, 58, 59, 60, 61, 62} 62: excls[43][num=12]={38, 40, 41, 42, 43, 44, 45, 46, 47, 58, 59, 62: 60} 62: excls[44][num=18]={38, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 62: 50, 51, 52, 54, 58, 59, 60} 62: excls[45][num=10]={40, 42, 43, 44, 45, 46, 47, 48, 50, 58} 62: excls[46][num=10]={40, 42, 43, 44, 45, 46, 47, 48, 50, 58} 62: excls[47][num=17]={40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 62: 52, 53, 54, 55, 56, 58} 62: excls[48][num=14]={42, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 62: 54, 56, 57} 62: excls[49][num=8]={44, 47, 48, 49, 50, 52, 53, 56} 62: excls[50][num=14]={42, 44, 45, 46, 47, 48, 49, 50, 51, 52, 54, 62: 55, 56, 57} 62: excls[51][num=8]={44, 47, 48, 50, 51, 54, 55, 56} 62: excls[52][num=11]={44, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57} 62: excls[53][num=8]={47, 48, 49, 52, 53, 54, 56, 57} 62: excls[54][num=11]={44, 47, 48, 50, 51, 52, 53, 54, 55, 56, 57} 62: excls[55][num=8]={47, 50, 51, 52, 54, 55, 56, 57} 62: excls[56][num=11]={47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57} 62: excls[57][num=8]={48, 50, 52, 53, 54, 55, 56, 57} 62: excls[58][num=17]={38, 40, 41, 42, 43, 44, 45, 46, 47, 58, 59, 62: 60, 61, 62, 63, 64, 65} 62: excls[59][num=9]={40, 42, 43, 44, 58, 59, 60, 61, 62} 62: excls[60][num=14]={40, 42, 43, 44, 58, 59, 60, 61, 62, 63, 64, 62: 65, 66, 67} 62: excls[61][num=9]={42, 58, 59, 60, 61, 62, 63, 64, 65} 62: excls[62][num=13]={42, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 62: 68, 69} 62: excls[63][num=9]={58, 60, 61, 62, 63, 64, 65, 66, 67} 62: excls[64][num=9]={58, 60, 61, 62, 63, 64, 65, 66, 67} 62: excls[65][num=14]={58, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 62: 70, 71, 89} 62: excls[66][num=9]={60, 62, 63, 64, 65, 66, 67, 68, 69} 62: excls[67][num=17]={60, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 62: 72, 73, 74, 89, 90, 91} 62: excls[68][num=9]={62, 65, 66, 67, 68, 69, 70, 71, 89} 62: excls[69][num=19]={62, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 62: 75, 76, 77, 89, 90, 91, 92, 93} 62: excls[70][num=12]={65, 67, 68, 69, 70, 71, 72, 73, 74, 89, 90, 62: 91} 62: excls[71][num=18]={65, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 62: 77, 78, 79, 80, 89, 90, 91} 62: excls[72][num=11]={67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 89} 62: excls[73][num=11]={67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 89} 62: excls[74][num=16]={67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 62: 79, 80, 81, 82, 89} 62: excls[75][num=11]={69, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80} 62: excls[76][num=11]={69, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80} 62: excls[77][num=15]={69, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 62: 81, 82, 83, 86} 62: excls[78][num=10]={71, 74, 75, 76, 77, 78, 79, 80, 81, 82} 62: excls[79][num=10]={71, 74, 75, 76, 77, 78, 79, 80, 81, 82} 62: excls[80][num=16]={71, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 62: 84, 85, 86, 87, 88} 62: excls[81][num=9]={74, 77, 78, 79, 80, 81, 82, 83, 86} 62: excls[82][num=13]={74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 62: 87, 88} 62: excls[83][num=10]={77, 80, 81, 82, 83, 84, 85, 86, 87, 88} 62: excls[84][num=6]={80, 82, 83, 84, 85, 86} 62: excls[85][num=6]={80, 82, 83, 84, 85, 86} 62: excls[86][num=10]={77, 80, 81, 82, 83, 84, 85, 86, 87, 88} 62: excls[87][num=6]={80, 82, 83, 86, 87, 88} 62: excls[88][num=6]={80, 82, 83, 86, 87, 88} 62: excls[89][num=17]={65, 67, 68, 69, 70, 71, 72, 73, 74, 89, 90, 62: 91, 92, 93, 94, 95, 100} 62: excls[90][num=9]={67, 69, 70, 71, 89, 90, 91, 92, 93} 62: excls[91][num=17]={67, 69, 70, 71, 89, 90, 91, 92, 93, 94, 95, 62: 96, 97, 98, 100, 101, 102} 62: excls[92][num=9]={69, 89, 90, 91, 92, 93, 94, 95, 100} 62: excls[93][num=17]={69, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 62: 99, 100, 101, 102, 103, 104} 62: excls[94][num=12]={89, 91, 92, 93, 94, 95, 96, 97, 98, 100, 101, 62: 102} 62: excls[95][num=13]={89, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 62: 101, 102} 62: excls[96][num=9]={91, 93, 94, 95, 96, 97, 98, 99, 100} 62: excls[97][num=9]={91, 93, 94, 95, 96, 97, 98, 99, 100} 62: excls[98][num=9]={91, 93, 94, 95, 96, 97, 98, 99, 100} 62: excls[99][num=6]={93, 95, 96, 97, 98, 99} 62: excls[100][num=17]={89, 91, 92, 93, 94, 95, 96, 97, 98, 100, 101, 62: 102, 103, 104, 105, 106, 115} 62: excls[101][num=9]={91, 93, 94, 95, 100, 101, 102, 103, 104} 62: excls[102][num=17]={91, 93, 94, 95, 100, 101, 102, 103, 104, 105, 62: 106, 107, 108, 109, 115, 116, 117} 62: excls[103][num=9]={93, 100, 101, 102, 103, 104, 105, 106, 115} 62: excls[104][num=19]={93, 100, 101, 102, 103, 104, 105, 106, 107, 62: 108, 109, 110, 111, 112, 115, 116, 117, 118, 119} 62: excls[105][num=12]={100, 102, 103, 104, 105, 106, 107, 108, 109, 62: 115, 116, 117} 62: excls[106][num=17]={100, 102, 103, 104, 105, 106, 107, 108, 109, 62: 110, 111, 112, 113, 114, 115, 116, 117} 62: excls[107][num=11]={102, 104, 105, 106, 107, 108, 109, 110, 111, 62: 112, 115} 62: excls[108][num=11]={102, 104, 105, 106, 107, 108, 109, 110, 111, 62: 112, 115} 62: excls[109][num=13]={102, 104, 105, 106, 107, 108, 109, 110, 111, 62: 112, 113, 114, 115} 62: excls[110][num=10]={104, 106, 107, 108, 109, 110, 111, 112, 113, 62: 114} 62: excls[111][num=10]={104, 106, 107, 108, 109, 110, 111, 112, 113, 62: 114} 62: excls[112][num=10]={104, 106, 107, 108, 109, 110, 111, 112, 113, 62: 114} 62: excls[113][num=7]={106, 109, 110, 111, 112, 113, 114} 62: excls[114][num=7]={106, 109, 110, 111, 112, 113, 114} 62: excls[115][num=17]={100, 102, 103, 104, 105, 106, 107, 108, 109, 62: 115, 116, 117, 118, 119, 120, 121, 134} 62: excls[116][num=9]={102, 104, 105, 106, 115, 116, 117, 118, 119} 62: excls[117][num=17]={102, 104, 105, 106, 115, 116, 117, 118, 119, 62: 120, 121, 122, 123, 124, 134, 135, 136} 62: excls[118][num=9]={104, 115, 116, 117, 118, 119, 120, 121, 134} 62: excls[119][num=19]={104, 115, 116, 117, 118, 119, 120, 121, 122, 62: 123, 124, 125, 126, 130, 134, 135, 136, 137, 138} 62: excls[120][num=12]={115, 117, 118, 119, 120, 121, 122, 123, 124, 62: 134, 135, 136} 62: excls[121][num=21]={115, 117, 118, 119, 120, 121, 122, 123, 124, 62: 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136} 62: excls[122][num=11]={117, 119, 120, 121, 122, 123, 124, 125, 126, 62: 130, 134} 62: excls[123][num=11]={117, 119, 120, 121, 122, 123, 124, 125, 126, 62: 130, 134} 62: excls[124][num=17]={117, 119, 120, 121, 122, 123, 124, 125, 126, 62: 127, 128, 129, 130, 131, 132, 133, 134} 62: excls[125][num=14]={119, 121, 122, 123, 124, 125, 126, 127, 128, 62: 129, 130, 131, 132, 133} 62: excls[126][num=14]={119, 121, 122, 123, 124, 125, 126, 127, 128, 62: 129, 130, 131, 132, 133} 62: excls[127][num=8]={121, 124, 125, 126, 127, 128, 129, 130} 62: excls[128][num=8]={121, 124, 125, 126, 127, 128, 129, 130} 62: excls[129][num=8]={121, 124, 125, 126, 127, 128, 129, 130} 62: excls[130][num=14]={119, 121, 122, 123, 124, 125, 126, 127, 128, 62: 129, 130, 131, 132, 133} 62: excls[131][num=8]={121, 124, 125, 126, 130, 131, 132, 133} 62: excls[132][num=8]={121, 124, 125, 126, 130, 131, 132, 133} 62: excls[133][num=8]={121, 124, 125, 126, 130, 131, 132, 133} 62: excls[134][num=17]={115, 117, 118, 119, 120, 121, 122, 123, 124, 62: 134, 135, 136, 137, 138, 139, 140, 144} 62: excls[135][num=9]={117, 119, 120, 121, 134, 135, 136, 137, 138} 62: excls[136][num=17]={117, 119, 120, 121, 134, 135, 136, 137, 138, 62: 139, 140, 141, 142, 143, 144, 145, 146} 62: excls[137][num=9]={119, 134, 135, 136, 137, 138, 139, 140, 144} 62: excls[138][num=16]={119, 134, 135, 136, 137, 138, 139, 140, 141, 62: 142, 143, 144, 145, 146, 147, 148} 62: excls[139][num=12]={134, 136, 137, 138, 139, 140, 141, 142, 143, 62: 144, 145, 146} 62: excls[140][num=12]={134, 136, 137, 138, 139, 140, 141, 142, 143, 62: 144, 145, 146} 62: excls[141][num=8]={136, 138, 139, 140, 141, 142, 143, 144} 62: excls[142][num=8]={136, 138, 139, 140, 141, 142, 143, 144} 62: excls[143][num=8]={136, 138, 139, 140, 141, 142, 143, 144} 62: excls[144][num=17]={134, 136, 137, 138, 139, 140, 141, 142, 143, 62: 144, 145, 146, 147, 148, 149, 150, 154} 62: excls[145][num=9]={136, 138, 139, 140, 144, 145, 146, 147, 148} 62: excls[146][num=16]={136, 138, 139, 140, 144, 145, 146, 147, 148, 62: 149, 150, 151, 152, 153, 154, 155} 62: excls[147][num=9]={138, 144, 145, 146, 147, 148, 149, 150, 154} 62: excls[148][num=13]={138, 144, 145, 146, 147, 148, 149, 150, 151, 62: 152, 153, 154, 155} 62: excls[149][num=11]={144, 146, 147, 148, 149, 150, 151, 152, 153, 62: 154, 155} 62: excls[150][num=11]={144, 146, 147, 148, 149, 150, 151, 152, 153, 62: 154, 155} 62: excls[151][num=8]={146, 148, 149, 150, 151, 152, 153, 154} 62: excls[152][num=8]={146, 148, 149, 150, 151, 152, 153, 154} 62: excls[153][num=8]={146, 148, 149, 150, 151, 152, 153, 154} 62: excls[154][num=11]={144, 146, 147, 148, 149, 150, 151, 152, 153, 62: 154, 155} 62: excls[155][num=6]={146, 148, 149, 150, 154, 155} 62: Bond: 62: nr: 468 62: iatoms: 62: 0 type=100 (BONDS) 0 1 62: 1 type=100 (BONDS) 0 2 62: 2 type=100 (BONDS) 0 3 62: 3 type=101 (BONDS) 0 4 62: 4 type=102 (BONDS) 4 5 62: 5 type=103 (BONDS) 4 6 62: 6 type=104 (BONDS) 4 22 62: 7 type=102 (BONDS) 6 7 62: 8 type=102 (BONDS) 6 8 62: 9 type=103 (BONDS) 6 9 62: 10 type=102 (BONDS) 9 10 62: 11 type=102 (BONDS) 9 11 62: 12 type=103 (BONDS) 9 12 62: 13 type=102 (BONDS) 12 13 62: 14 type=102 (BONDS) 12 14 62: 15 type=103 (BONDS) 12 15 62: 16 type=102 (BONDS) 15 16 62: 17 type=102 (BONDS) 15 17 62: 18 type=101 (BONDS) 15 18 62: 19 type=100 (BONDS) 18 19 62: 20 type=100 (BONDS) 18 20 62: 21 type=100 (BONDS) 18 21 62: 22 type=105 (BONDS) 22 23 62: 23 type=106 (BONDS) 22 24 62: 24 type=100 (BONDS) 24 25 62: 25 type=107 (BONDS) 24 26 62: 26 type=102 (BONDS) 26 27 62: 27 type=103 (BONDS) 26 28 62: 28 type=104 (BONDS) 26 38 62: 29 type=102 (BONDS) 28 29 62: 30 type=103 (BONDS) 28 30 62: 31 type=103 (BONDS) 28 34 62: 32 type=102 (BONDS) 30 31 62: 33 type=102 (BONDS) 30 32 62: 34 type=102 (BONDS) 30 33 62: 35 type=102 (BONDS) 34 35 62: 36 type=102 (BONDS) 34 36 62: 37 type=102 (BONDS) 34 37 62: 38 type=105 (BONDS) 38 39 62: 39 type=106 (BONDS) 38 40 62: 40 type=100 (BONDS) 40 41 62: 41 type=107 (BONDS) 40 42 62: 42 type=102 (BONDS) 42 43 62: 43 type=103 (BONDS) 42 44 62: 44 type=104 (BONDS) 42 58 62: 45 type=102 (BONDS) 44 45 62: 46 type=102 (BONDS) 44 46 62: 47 type=108 (BONDS) 44 47 62: 48 type=109 (BONDS) 47 48 62: 49 type=109 (BONDS) 47 50 62: 50 type=110 (BONDS) 48 49 62: 51 type=109 (BONDS) 48 52 62: 52 type=110 (BONDS) 50 51 62: 53 type=109 (BONDS) 50 54 62: 54 type=110 (BONDS) 52 53 62: 55 type=109 (BONDS) 52 56 62: 56 type=110 (BONDS) 54 55 62: 57 type=109 (BONDS) 54 56 62: 58 type=110 (BONDS) 56 57 62: 59 type=105 (BONDS) 58 59 62: 60 type=106 (BONDS) 58 60 62: 61 type=100 (BONDS) 60 61 62: 62 type=107 (BONDS) 60 62 62: 63 type=102 (BONDS) 62 63 62: 64 type=102 (BONDS) 62 64 62: 65 type=104 (BONDS) 62 65 62: 66 type=105 (BONDS) 65 66 62: 67 type=106 (BONDS) 65 67 62: 68 type=100 (BONDS) 67 68 62: 69 type=107 (BONDS) 67 69 62: 70 type=102 (BONDS) 69 70 62: 71 type=103 (BONDS) 69 71 62: 72 type=104 (BONDS) 69 89 62: 73 type=102 (BONDS) 71 72 62: 74 type=102 (BONDS) 71 73 62: 75 type=103 (BONDS) 71 74 62: 76 type=102 (BONDS) 74 75 62: 77 type=102 (BONDS) 74 76 62: 78 type=103 (BONDS) 74 77 62: 79 type=102 (BONDS) 77 78 62: 80 type=102 (BONDS) 77 79 62: 81 type=111 (BONDS) 77 80 62: 82 type=100 (BONDS) 80 81 62: 83 type=112 (BONDS) 80 82 62: 84 type=112 (BONDS) 82 83 62: 85 type=112 (BONDS) 82 86 62: 86 type=100 (BONDS) 83 84 62: 87 type=100 (BONDS) 83 85 62: 88 type=100 (BONDS) 86 87 62: 89 type=100 (BONDS) 86 88 62: 90 type=105 (BONDS) 89 90 62: 91 type=106 (BONDS) 89 91 62: 92 type=100 (BONDS) 91 92 62: 93 type=107 (BONDS) 91 93 62: 94 type=102 (BONDS) 93 94 62: 95 type=103 (BONDS) 93 95 62: 96 type=104 (BONDS) 93 100 62: 97 type=102 (BONDS) 95 96 62: 98 type=102 (BONDS) 95 97 62: 99 type=113 (BONDS) 95 98 62: 100 type=114 (BONDS) 98 99 62: 101 type=105 (BONDS) 100 101 62: 102 type=106 (BONDS) 100 102 62: 103 type=100 (BONDS) 102 103 62: 104 type=107 (BONDS) 102 104 62: 105 type=102 (BONDS) 104 105 62: 106 type=103 (BONDS) 104 106 62: 107 type=104 (BONDS) 104 115 62: 108 type=102 (BONDS) 106 107 62: 109 type=102 (BONDS) 106 108 62: 110 type=103 (BONDS) 106 109 62: 111 type=102 (BONDS) 109 110 62: 112 type=102 (BONDS) 109 111 62: 113 type=104 (BONDS) 109 112 62: 114 type=115 (BONDS) 112 113 62: 115 type=115 (BONDS) 112 114 62: 116 type=105 (BONDS) 115 116 62: 117 type=106 (BONDS) 115 117 62: 118 type=100 (BONDS) 117 118 62: 119 type=107 (BONDS) 117 119 62: 120 type=102 (BONDS) 119 120 62: 121 type=103 (BONDS) 119 121 62: 122 type=104 (BONDS) 119 134 62: 123 type=102 (BONDS) 121 122 62: 124 type=102 (BONDS) 121 123 62: 125 type=103 (BONDS) 121 124 62: 126 type=102 (BONDS) 124 125 62: 127 type=103 (BONDS) 124 126 62: 128 type=103 (BONDS) 124 130 62: 129 type=102 (BONDS) 126 127 62: 130 type=102 (BONDS) 126 128 62: 131 type=102 (BONDS) 126 129 62: 132 type=102 (BONDS) 130 131 62: 133 type=102 (BONDS) 130 132 62: 134 type=102 (BONDS) 130 133 62: 135 type=105 (BONDS) 134 135 62: 136 type=106 (BONDS) 134 136 62: 137 type=100 (BONDS) 136 137 62: 138 type=107 (BONDS) 136 138 62: 139 type=102 (BONDS) 138 139 62: 140 type=103 (BONDS) 138 140 62: 141 type=104 (BONDS) 138 144 62: 142 type=102 (BONDS) 140 141 62: 143 type=102 (BONDS) 140 142 62: 144 type=102 (BONDS) 140 143 62: 145 type=105 (BONDS) 144 145 62: 146 type=106 (BONDS) 144 146 62: 147 type=100 (BONDS) 146 147 62: 148 type=107 (BONDS) 146 148 62: 149 type=102 (BONDS) 148 149 62: 150 type=103 (BONDS) 148 150 62: 151 type=104 (BONDS) 148 154 62: 152 type=102 (BONDS) 150 151 62: 153 type=102 (BONDS) 150 152 62: 154 type=102 (BONDS) 150 153 62: 155 type=105 (BONDS) 154 155 62: G96Bond: 62: nr: 0 62: Morse: 62: nr: 0 62: Cubic Bonds: 62: nr: 0 62: Connect Bonds: 62: nr: 0 62: Harmonic Pot.: 62: nr: 0 62: FENE Bonds: 62: nr: 0 62: Tab. Bonds: 62: nr: 0 62: Tab. Bonds NC: 62: nr: 0 62: Restraint Pot.: 62: nr: 0 62: Angle: 62: nr: 1124 62: iatoms: 62: 0 type=116 (ANGLES) 1 0 2 62: 1 type=116 (ANGLES) 1 0 3 62: 2 type=116 (ANGLES) 1 0 4 62: 3 type=116 (ANGLES) 2 0 3 62: 4 type=116 (ANGLES) 2 0 4 62: 5 type=116 (ANGLES) 3 0 4 62: 6 type=116 (ANGLES) 0 4 5 62: 7 type=117 (ANGLES) 0 4 6 62: 8 type=117 (ANGLES) 0 4 22 62: 9 type=118 (ANGLES) 5 4 6 62: 10 type=116 (ANGLES) 5 4 22 62: 11 type=119 (ANGLES) 6 4 22 62: 12 type=118 (ANGLES) 4 6 7 62: 13 type=118 (ANGLES) 4 6 8 62: 14 type=120 (ANGLES) 4 6 9 62: 15 type=121 (ANGLES) 7 6 8 62: 16 type=118 (ANGLES) 7 6 9 62: 17 type=118 (ANGLES) 8 6 9 62: 18 type=118 (ANGLES) 6 9 10 62: 19 type=118 (ANGLES) 6 9 11 62: 20 type=120 (ANGLES) 6 9 12 62: 21 type=121 (ANGLES) 10 9 11 62: 22 type=118 (ANGLES) 10 9 12 62: 23 type=118 (ANGLES) 11 9 12 62: 24 type=118 (ANGLES) 9 12 13 62: 25 type=118 (ANGLES) 9 12 14 62: 26 type=120 (ANGLES) 9 12 15 62: 27 type=121 (ANGLES) 13 12 14 62: 28 type=118 (ANGLES) 13 12 15 62: 29 type=118 (ANGLES) 14 12 15 62: 30 type=118 (ANGLES) 12 15 16 62: 31 type=118 (ANGLES) 12 15 17 62: 32 type=117 (ANGLES) 12 15 18 62: 33 type=121 (ANGLES) 16 15 17 62: 34 type=116 (ANGLES) 16 15 18 62: 35 type=116 (ANGLES) 17 15 18 62: 36 type=116 (ANGLES) 15 18 19 62: 37 type=116 (ANGLES) 15 18 20 62: 38 type=116 (ANGLES) 15 18 21 62: 39 type=116 (ANGLES) 19 18 20 62: 40 type=116 (ANGLES) 19 18 21 62: 41 type=116 (ANGLES) 20 18 21 62: 42 type=122 (ANGLES) 4 22 23 62: 43 type=123 (ANGLES) 4 22 24 62: 44 type=124 (ANGLES) 23 22 24 62: 45 type=125 (ANGLES) 22 24 25 62: 46 type=126 (ANGLES) 22 24 26 62: 47 type=127 (ANGLES) 25 24 26 62: 48 type=116 (ANGLES) 24 26 27 62: 49 type=128 (ANGLES) 24 26 28 62: 50 type=129 (ANGLES) 24 26 38 62: 51 type=118 (ANGLES) 27 26 28 62: 52 type=116 (ANGLES) 27 26 38 62: 53 type=119 (ANGLES) 28 26 38 62: 54 type=118 (ANGLES) 26 28 29 62: 55 type=120 (ANGLES) 26 28 30 62: 56 type=120 (ANGLES) 26 28 34 62: 57 type=118 (ANGLES) 29 28 30 62: 58 type=118 (ANGLES) 29 28 34 62: 59 type=120 (ANGLES) 30 28 34 62: 60 type=118 (ANGLES) 28 30 31 62: 61 type=118 (ANGLES) 28 30 32 62: 62 type=118 (ANGLES) 28 30 33 62: 63 type=121 (ANGLES) 31 30 32 62: 64 type=121 (ANGLES) 31 30 33 62: 65 type=121 (ANGLES) 32 30 33 62: 66 type=118 (ANGLES) 28 34 35 62: 67 type=118 (ANGLES) 28 34 36 62: 68 type=118 (ANGLES) 28 34 37 62: 69 type=121 (ANGLES) 35 34 36 62: 70 type=121 (ANGLES) 35 34 37 62: 71 type=121 (ANGLES) 36 34 37 62: 72 type=122 (ANGLES) 26 38 39 62: 73 type=123 (ANGLES) 26 38 40 62: 74 type=124 (ANGLES) 39 38 40 62: 75 type=125 (ANGLES) 38 40 41 62: 76 type=126 (ANGLES) 38 40 42 62: 77 type=127 (ANGLES) 41 40 42 62: 78 type=116 (ANGLES) 40 42 43 62: 79 type=128 (ANGLES) 40 42 44 62: 80 type=129 (ANGLES) 40 42 58 62: 81 type=118 (ANGLES) 43 42 44 62: 82 type=116 (ANGLES) 43 42 58 62: 83 type=119 (ANGLES) 44 42 58 62: 84 type=118 (ANGLES) 42 44 45 62: 85 type=118 (ANGLES) 42 44 46 62: 86 type=130 (ANGLES) 42 44 47 62: 87 type=121 (ANGLES) 45 44 46 62: 88 type=116 (ANGLES) 45 44 47 62: 89 type=116 (ANGLES) 46 44 47 62: 90 type=131 (ANGLES) 44 47 48 62: 91 type=131 (ANGLES) 44 47 50 62: 92 type=132 (ANGLES) 48 47 50 62: 93 type=133 (ANGLES) 47 48 49 62: 94 type=132 (ANGLES) 47 48 52 62: 95 type=133 (ANGLES) 49 48 52 62: 96 type=133 (ANGLES) 47 50 51 62: 97 type=132 (ANGLES) 47 50 54 62: 98 type=133 (ANGLES) 51 50 54 62: 99 type=133 (ANGLES) 48 52 53 62: 100 type=132 (ANGLES) 48 52 56 62: 101 type=133 (ANGLES) 53 52 56 62: 102 type=133 (ANGLES) 50 54 55 62: 103 type=132 (ANGLES) 50 54 56 62: 104 type=133 (ANGLES) 55 54 56 62: 105 type=132 (ANGLES) 52 56 54 62: 106 type=133 (ANGLES) 52 56 57 62: 107 type=133 (ANGLES) 54 56 57 62: 108 type=122 (ANGLES) 42 58 59 62: 109 type=123 (ANGLES) 42 58 60 62: 110 type=124 (ANGLES) 59 58 60 62: 111 type=125 (ANGLES) 58 60 61 62: 112 type=126 (ANGLES) 58 60 62 62: 113 type=127 (ANGLES) 61 60 62 62: 114 type=116 (ANGLES) 60 62 63 62: 115 type=116 (ANGLES) 60 62 64 62: 116 type=129 (ANGLES) 60 62 65 62: 117 type=121 (ANGLES) 63 62 64 62: 118 type=116 (ANGLES) 63 62 65 62: 119 type=116 (ANGLES) 64 62 65 62: 120 type=122 (ANGLES) 62 65 66 62: 121 type=123 (ANGLES) 62 65 67 62: 122 type=124 (ANGLES) 66 65 67 62: 123 type=125 (ANGLES) 65 67 68 62: 124 type=126 (ANGLES) 65 67 69 62: 125 type=127 (ANGLES) 68 67 69 62: 126 type=116 (ANGLES) 67 69 70 62: 127 type=128 (ANGLES) 67 69 71 62: 128 type=129 (ANGLES) 67 69 89 62: 129 type=118 (ANGLES) 70 69 71 62: 130 type=116 (ANGLES) 70 69 89 62: 131 type=119 (ANGLES) 71 69 89 62: 132 type=118 (ANGLES) 69 71 72 62: 133 type=118 (ANGLES) 69 71 73 62: 134 type=120 (ANGLES) 69 71 74 62: 135 type=121 (ANGLES) 72 71 73 62: 136 type=118 (ANGLES) 72 71 74 62: 137 type=118 (ANGLES) 73 71 74 62: 138 type=118 (ANGLES) 71 74 75 62: 139 type=118 (ANGLES) 71 74 76 62: 140 type=120 (ANGLES) 71 74 77 62: 141 type=121 (ANGLES) 75 74 76 62: 142 type=118 (ANGLES) 75 74 77 62: 143 type=118 (ANGLES) 76 74 77 62: 144 type=118 (ANGLES) 74 77 78 62: 145 type=118 (ANGLES) 74 77 79 62: 146 type=117 (ANGLES) 74 77 80 62: 147 type=121 (ANGLES) 78 77 79 62: 148 type=116 (ANGLES) 78 77 80 62: 149 type=116 (ANGLES) 79 77 80 62: 150 type=134 (ANGLES) 77 80 81 62: 151 type=135 (ANGLES) 77 80 82 62: 152 type=133 (ANGLES) 81 80 82 62: 153 type=131 (ANGLES) 80 82 83 62: 154 type=131 (ANGLES) 80 82 86 62: 155 type=131 (ANGLES) 83 82 86 62: 156 type=133 (ANGLES) 82 83 84 62: 157 type=133 (ANGLES) 82 83 85 62: 158 type=133 (ANGLES) 84 83 85 62: 159 type=133 (ANGLES) 82 86 87 62: 160 type=133 (ANGLES) 82 86 88 62: 161 type=133 (ANGLES) 87 86 88 62: 162 type=122 (ANGLES) 69 89 90 62: 163 type=123 (ANGLES) 69 89 91 62: 164 type=124 (ANGLES) 90 89 91 62: 165 type=125 (ANGLES) 89 91 92 62: 166 type=126 (ANGLES) 89 91 93 62: 167 type=127 (ANGLES) 92 91 93 62: 168 type=116 (ANGLES) 91 93 94 62: 169 type=128 (ANGLES) 91 93 95 62: 170 type=129 (ANGLES) 91 93 100 62: 171 type=118 (ANGLES) 94 93 95 62: 172 type=116 (ANGLES) 94 93 100 62: 173 type=119 (ANGLES) 95 93 100 62: 174 type=118 (ANGLES) 93 95 96 62: 175 type=118 (ANGLES) 93 95 97 62: 176 type=136 (ANGLES) 93 95 98 62: 177 type=121 (ANGLES) 96 95 97 62: 178 type=116 (ANGLES) 96 95 98 62: 179 type=116 (ANGLES) 97 95 98 62: 180 type=137 (ANGLES) 95 98 99 62: 181 type=122 (ANGLES) 93 100 101 62: 182 type=123 (ANGLES) 93 100 102 62: 183 type=124 (ANGLES) 101 100 102 62: 184 type=125 (ANGLES) 100 102 103 62: 185 type=126 (ANGLES) 100 102 104 62: 186 type=127 (ANGLES) 103 102 104 62: 187 type=116 (ANGLES) 102 104 105 62: 188 type=128 (ANGLES) 102 104 106 62: 189 type=129 (ANGLES) 102 104 115 62: 190 type=118 (ANGLES) 105 104 106 62: 191 type=116 (ANGLES) 105 104 115 62: 192 type=119 (ANGLES) 106 104 115 62: 193 type=118 (ANGLES) 104 106 107 62: 194 type=118 (ANGLES) 104 106 108 62: 195 type=120 (ANGLES) 104 106 109 62: 196 type=121 (ANGLES) 107 106 108 62: 197 type=118 (ANGLES) 107 106 109 62: 198 type=118 (ANGLES) 108 106 109 62: 199 type=118 (ANGLES) 106 109 110 62: 200 type=118 (ANGLES) 106 109 111 62: 201 type=119 (ANGLES) 106 109 112 62: 202 type=121 (ANGLES) 110 109 111 62: 203 type=116 (ANGLES) 110 109 112 62: 204 type=116 (ANGLES) 111 109 112 62: 205 type=138 (ANGLES) 109 112 113 62: 206 type=138 (ANGLES) 109 112 114 62: 207 type=139 (ANGLES) 113 112 114 62: 208 type=122 (ANGLES) 104 115 116 62: 209 type=123 (ANGLES) 104 115 117 62: 210 type=124 (ANGLES) 116 115 117 62: 211 type=125 (ANGLES) 115 117 118 62: 212 type=126 (ANGLES) 115 117 119 62: 213 type=127 (ANGLES) 118 117 119 62: 214 type=116 (ANGLES) 117 119 120 62: 215 type=128 (ANGLES) 117 119 121 62: 216 type=129 (ANGLES) 117 119 134 62: 217 type=118 (ANGLES) 120 119 121 62: 218 type=116 (ANGLES) 120 119 134 62: 219 type=119 (ANGLES) 121 119 134 62: 220 type=118 (ANGLES) 119 121 122 62: 221 type=118 (ANGLES) 119 121 123 62: 222 type=120 (ANGLES) 119 121 124 62: 223 type=121 (ANGLES) 122 121 123 62: 224 type=118 (ANGLES) 122 121 124 62: 225 type=118 (ANGLES) 123 121 124 62: 226 type=118 (ANGLES) 121 124 125 62: 227 type=120 (ANGLES) 121 124 126 62: 228 type=120 (ANGLES) 121 124 130 62: 229 type=118 (ANGLES) 125 124 126 62: 230 type=118 (ANGLES) 125 124 130 62: 231 type=120 (ANGLES) 126 124 130 62: 232 type=118 (ANGLES) 124 126 127 62: 233 type=118 (ANGLES) 124 126 128 62: 234 type=118 (ANGLES) 124 126 129 62: 235 type=121 (ANGLES) 127 126 128 62: 236 type=121 (ANGLES) 127 126 129 62: 237 type=121 (ANGLES) 128 126 129 62: 238 type=118 (ANGLES) 124 130 131 62: 239 type=118 (ANGLES) 124 130 132 62: 240 type=118 (ANGLES) 124 130 133 62: 241 type=121 (ANGLES) 131 130 132 62: 242 type=121 (ANGLES) 131 130 133 62: 243 type=121 (ANGLES) 132 130 133 62: 244 type=122 (ANGLES) 119 134 135 62: 245 type=123 (ANGLES) 119 134 136 62: 246 type=124 (ANGLES) 135 134 136 62: 247 type=125 (ANGLES) 134 136 137 62: 248 type=126 (ANGLES) 134 136 138 62: 249 type=127 (ANGLES) 137 136 138 62: 250 type=116 (ANGLES) 136 138 139 62: 251 type=128 (ANGLES) 136 138 140 62: 252 type=129 (ANGLES) 136 138 144 62: 253 type=118 (ANGLES) 139 138 140 62: 254 type=116 (ANGLES) 139 138 144 62: 255 type=119 (ANGLES) 140 138 144 62: 256 type=118 (ANGLES) 138 140 141 62: 257 type=118 (ANGLES) 138 140 142 62: 258 type=118 (ANGLES) 138 140 143 62: 259 type=121 (ANGLES) 141 140 142 62: 260 type=121 (ANGLES) 141 140 143 62: 261 type=121 (ANGLES) 142 140 143 62: 262 type=122 (ANGLES) 138 144 145 62: 263 type=123 (ANGLES) 138 144 146 62: 264 type=124 (ANGLES) 145 144 146 62: 265 type=125 (ANGLES) 144 146 147 62: 266 type=126 (ANGLES) 144 146 148 62: 267 type=127 (ANGLES) 147 146 148 62: 268 type=116 (ANGLES) 146 148 149 62: 269 type=128 (ANGLES) 146 148 150 62: 270 type=129 (ANGLES) 146 148 154 62: 271 type=118 (ANGLES) 149 148 150 62: 272 type=116 (ANGLES) 149 148 154 62: 273 type=119 (ANGLES) 150 148 154 62: 274 type=118 (ANGLES) 148 150 151 62: 275 type=118 (ANGLES) 148 150 152 62: 276 type=118 (ANGLES) 148 150 153 62: 277 type=121 (ANGLES) 151 150 152 62: 278 type=121 (ANGLES) 151 150 153 62: 279 type=121 (ANGLES) 152 150 153 62: 280 type=122 (ANGLES) 148 154 155 62: G96Angle: 62: nr: 0 62: Restr. Angles: 62: nr: 0 62: Lin. Angle: 62: nr: 0 62: Bond-Cross: 62: nr: 0 62: BA-Cross: 62: nr: 0 62: U-B: 62: nr: 0 62: Quartic Angles: 62: nr: 0 62: Tab. Angles: 62: nr: 0 62: Proper Dih.: 62: nr: 145 62: iatoms: 62: 0 type=140 (PDIHS) 4 24 22 23 62: 1 type=141 (PDIHS) 22 26 24 25 62: 2 type=140 (PDIHS) 26 40 38 39 62: 3 type=141 (PDIHS) 38 42 40 41 62: 4 type=140 (PDIHS) 42 60 58 59 62: 5 type=142 (PDIHS) 44 47 50 48 62: 6 type=142 (PDIHS) 47 52 48 49 62: 7 type=142 (PDIHS) 47 54 50 51 62: 8 type=142 (PDIHS) 48 56 52 53 62: 9 type=142 (PDIHS) 50 56 54 55 62: 10 type=142 (PDIHS) 52 54 56 57 62: 11 type=141 (PDIHS) 58 62 60 61 62: 12 type=140 (PDIHS) 62 67 65 66 62: 13 type=141 (PDIHS) 65 69 67 68 62: 14 type=140 (PDIHS) 69 91 89 90 62: 15 type=141 (PDIHS) 77 82 80 81 62: 16 type=140 (PDIHS) 80 83 82 86 62: 17 type=141 (PDIHS) 82 84 83 85 62: 18 type=141 (PDIHS) 82 87 86 88 62: 19 type=141 (PDIHS) 89 93 91 92 62: 20 type=140 (PDIHS) 93 102 100 101 62: 21 type=141 (PDIHS) 100 104 102 103 62: 22 type=140 (PDIHS) 104 117 115 116 62: 23 type=140 (PDIHS) 109 113 112 114 62: 24 type=141 (PDIHS) 115 119 117 118 62: 25 type=140 (PDIHS) 119 136 134 135 62: 26 type=141 (PDIHS) 134 138 136 137 62: 27 type=140 (PDIHS) 138 146 144 145 62: 28 type=141 (PDIHS) 144 148 146 147 62: Ryckaert-Bell.: 62: nr: 1565 62: iatoms: 62: 0 type=143 (RBDIHS) 1 0 4 5 62: 1 type=144 (RBDIHS) 1 0 4 6 62: 2 type=144 (RBDIHS) 1 0 4 22 62: 3 type=143 (RBDIHS) 2 0 4 5 62: 4 type=144 (RBDIHS) 2 0 4 6 62: 5 type=144 (RBDIHS) 2 0 4 22 62: 6 type=143 (RBDIHS) 3 0 4 5 62: 7 type=144 (RBDIHS) 3 0 4 6 62: 8 type=144 (RBDIHS) 3 0 4 22 62: 9 type=145 (RBDIHS) 0 4 6 9 62: 10 type=146 (RBDIHS) 22 4 6 9 62: 11 type=147 (RBDIHS) 0 4 6 7 62: 12 type=147 (RBDIHS) 0 4 6 8 62: 13 type=148 (RBDIHS) 5 4 6 7 62: 14 type=148 (RBDIHS) 5 4 6 8 62: 15 type=148 (RBDIHS) 5 4 6 9 62: 16 type=149 (RBDIHS) 22 4 6 7 62: 17 type=149 (RBDIHS) 22 4 6 8 62: 18 type=150 (RBDIHS) 0 4 22 24 62: 19 type=151 (RBDIHS) 6 4 22 24 62: 20 type=148 (RBDIHS) 4 6 9 10 62: 21 type=148 (RBDIHS) 4 6 9 11 62: 22 type=152 (RBDIHS) 4 6 9 12 62: 23 type=148 (RBDIHS) 7 6 9 10 62: 24 type=148 (RBDIHS) 7 6 9 11 62: 25 type=148 (RBDIHS) 7 6 9 12 62: 26 type=148 (RBDIHS) 8 6 9 10 62: 27 type=148 (RBDIHS) 8 6 9 11 62: 28 type=148 (RBDIHS) 8 6 9 12 62: 29 type=148 (RBDIHS) 6 9 12 13 62: 30 type=148 (RBDIHS) 6 9 12 14 62: 31 type=152 (RBDIHS) 6 9 12 15 62: 32 type=148 (RBDIHS) 10 9 12 13 62: 33 type=148 (RBDIHS) 10 9 12 14 62: 34 type=148 (RBDIHS) 10 9 12 15 62: 35 type=148 (RBDIHS) 11 9 12 13 62: 36 type=148 (RBDIHS) 11 9 12 14 62: 37 type=148 (RBDIHS) 11 9 12 15 62: 38 type=148 (RBDIHS) 9 12 15 16 62: 39 type=148 (RBDIHS) 9 12 15 17 62: 40 type=153 (RBDIHS) 9 12 15 18 62: 41 type=148 (RBDIHS) 13 12 15 16 62: 42 type=148 (RBDIHS) 13 12 15 17 62: 43 type=154 (RBDIHS) 13 12 15 18 62: 44 type=148 (RBDIHS) 14 12 15 16 62: 45 type=148 (RBDIHS) 14 12 15 17 62: 46 type=154 (RBDIHS) 14 12 15 18 62: 47 type=144 (RBDIHS) 12 15 18 19 62: 48 type=144 (RBDIHS) 12 15 18 20 62: 49 type=144 (RBDIHS) 12 15 18 21 62: 50 type=143 (RBDIHS) 16 15 18 19 62: 51 type=143 (RBDIHS) 16 15 18 20 62: 52 type=143 (RBDIHS) 16 15 18 21 62: 53 type=143 (RBDIHS) 17 15 18 19 62: 54 type=143 (RBDIHS) 17 15 18 20 62: 55 type=143 (RBDIHS) 17 15 18 21 62: 56 type=155 (RBDIHS) 4 22 24 25 62: 57 type=156 (RBDIHS) 4 22 24 26 62: 58 type=155 (RBDIHS) 23 22 24 25 62: 59 type=157 (RBDIHS) 23 22 24 26 62: 60 type=158 (RBDIHS) 22 24 26 28 62: 61 type=159 (RBDIHS) 22 24 26 38 62: 62 type=160 (RBDIHS) 24 26 28 30 62: 63 type=160 (RBDIHS) 24 26 28 34 62: 64 type=161 (RBDIHS) 38 26 28 30 62: 65 type=161 (RBDIHS) 38 26 28 34 62: 66 type=147 (RBDIHS) 24 26 28 29 62: 67 type=148 (RBDIHS) 27 26 28 29 62: 68 type=148 (RBDIHS) 27 26 28 30 62: 69 type=148 (RBDIHS) 27 26 28 34 62: 70 type=149 (RBDIHS) 38 26 28 29 62: 71 type=150 (RBDIHS) 24 26 38 40 62: 72 type=151 (RBDIHS) 28 26 38 40 62: 73 type=148 (RBDIHS) 26 28 30 31 62: 74 type=148 (RBDIHS) 26 28 30 32 62: 75 type=148 (RBDIHS) 26 28 30 33 62: 76 type=148 (RBDIHS) 29 28 30 31 62: 77 type=148 (RBDIHS) 29 28 30 32 62: 78 type=148 (RBDIHS) 29 28 30 33 62: 79 type=148 (RBDIHS) 34 28 30 31 62: 80 type=148 (RBDIHS) 34 28 30 32 62: 81 type=148 (RBDIHS) 34 28 30 33 62: 82 type=148 (RBDIHS) 26 28 34 35 62: 83 type=148 (RBDIHS) 26 28 34 36 62: 84 type=148 (RBDIHS) 26 28 34 37 62: 85 type=148 (RBDIHS) 29 28 34 35 62: 86 type=148 (RBDIHS) 29 28 34 36 62: 87 type=148 (RBDIHS) 29 28 34 37 62: 88 type=148 (RBDIHS) 30 28 34 35 62: 89 type=148 (RBDIHS) 30 28 34 36 62: 90 type=148 (RBDIHS) 30 28 34 37 62: 91 type=155 (RBDIHS) 26 38 40 41 62: 92 type=156 (RBDIHS) 26 38 40 42 62: 93 type=155 (RBDIHS) 39 38 40 41 62: 94 type=157 (RBDIHS) 39 38 40 42 62: 95 type=158 (RBDIHS) 38 40 42 44 62: 96 type=159 (RBDIHS) 38 40 42 58 62: 97 type=147 (RBDIHS) 40 42 44 45 62: 98 type=147 (RBDIHS) 40 42 44 46 62: 99 type=162 (RBDIHS) 40 42 44 47 62: 100 type=148 (RBDIHS) 43 42 44 45 62: 101 type=148 (RBDIHS) 43 42 44 46 62: 102 type=163 (RBDIHS) 43 42 44 47 62: 103 type=149 (RBDIHS) 58 42 44 45 62: 104 type=149 (RBDIHS) 58 42 44 46 62: 105 type=164 (RBDIHS) 58 42 44 47 62: 106 type=150 (RBDIHS) 40 42 58 60 62: 107 type=151 (RBDIHS) 44 42 58 60 62: 108 type=165 (RBDIHS) 44 47 48 49 62: 109 type=165 (RBDIHS) 44 47 48 52 62: 110 type=165 (RBDIHS) 50 47 48 49 62: 111 type=165 (RBDIHS) 50 47 48 52 62: 112 type=165 (RBDIHS) 44 47 50 51 62: 113 type=165 (RBDIHS) 44 47 50 54 62: 114 type=165 (RBDIHS) 48 47 50 51 62: 115 type=165 (RBDIHS) 48 47 50 54 62: 116 type=165 (RBDIHS) 47 48 52 53 62: 117 type=165 (RBDIHS) 47 48 52 56 62: 118 type=165 (RBDIHS) 49 48 52 53 62: 119 type=165 (RBDIHS) 49 48 52 56 62: 120 type=165 (RBDIHS) 47 50 54 55 62: 121 type=165 (RBDIHS) 47 50 54 56 62: 122 type=165 (RBDIHS) 51 50 54 55 62: 123 type=165 (RBDIHS) 51 50 54 56 62: 124 type=165 (RBDIHS) 48 52 56 54 62: 125 type=165 (RBDIHS) 48 52 56 57 62: 126 type=165 (RBDIHS) 53 52 56 54 62: 127 type=165 (RBDIHS) 53 52 56 57 62: 128 type=165 (RBDIHS) 50 54 56 52 62: 129 type=165 (RBDIHS) 50 54 56 57 62: 130 type=165 (RBDIHS) 55 54 56 52 62: 131 type=165 (RBDIHS) 55 54 56 57 62: 132 type=155 (RBDIHS) 42 58 60 61 62: 133 type=156 (RBDIHS) 42 58 60 62 62: 134 type=155 (RBDIHS) 59 58 60 61 62: 135 type=157 (RBDIHS) 59 58 60 62 62: 136 type=159 (RBDIHS) 58 60 62 65 62: 137 type=150 (RBDIHS) 60 62 65 67 62: 138 type=155 (RBDIHS) 62 65 67 68 62: 139 type=156 (RBDIHS) 62 65 67 69 62: 140 type=155 (RBDIHS) 66 65 67 68 62: 141 type=157 (RBDIHS) 66 65 67 69 62: 142 type=158 (RBDIHS) 65 67 69 71 62: 143 type=159 (RBDIHS) 65 67 69 89 62: 144 type=166 (RBDIHS) 67 69 71 74 62: 145 type=167 (RBDIHS) 89 69 71 74 62: 146 type=147 (RBDIHS) 67 69 71 72 62: 147 type=147 (RBDIHS) 67 69 71 73 62: 148 type=148 (RBDIHS) 70 69 71 72 62: 149 type=148 (RBDIHS) 70 69 71 73 62: 150 type=148 (RBDIHS) 70 69 71 74 62: 151 type=149 (RBDIHS) 89 69 71 72 62: 152 type=149 (RBDIHS) 89 69 71 73 62: 153 type=150 (RBDIHS) 67 69 89 91 62: 154 type=151 (RBDIHS) 71 69 89 91 62: 155 type=148 (RBDIHS) 69 71 74 75 62: 156 type=148 (RBDIHS) 69 71 74 76 62: 157 type=152 (RBDIHS) 69 71 74 77 62: 158 type=148 (RBDIHS) 72 71 74 75 62: 159 type=148 (RBDIHS) 72 71 74 76 62: 160 type=148 (RBDIHS) 72 71 74 77 62: 161 type=148 (RBDIHS) 73 71 74 75 62: 162 type=148 (RBDIHS) 73 71 74 76 62: 163 type=148 (RBDIHS) 73 71 74 77 62: 164 type=148 (RBDIHS) 71 74 77 78 62: 165 type=148 (RBDIHS) 71 74 77 79 62: 166 type=153 (RBDIHS) 71 74 77 80 62: 167 type=148 (RBDIHS) 75 74 77 78 62: 168 type=148 (RBDIHS) 75 74 77 79 62: 169 type=168 (RBDIHS) 75 74 77 80 62: 170 type=148 (RBDIHS) 76 74 77 78 62: 171 type=148 (RBDIHS) 76 74 77 79 62: 172 type=168 (RBDIHS) 76 74 77 80 62: 173 type=169 (RBDIHS) 74 77 80 81 62: 174 type=170 (RBDIHS) 74 77 80 82 62: 175 type=171 (RBDIHS) 78 77 80 82 62: 176 type=171 (RBDIHS) 79 77 80 82 62: 177 type=172 (RBDIHS) 77 80 82 83 62: 178 type=172 (RBDIHS) 77 80 82 86 62: 179 type=173 (RBDIHS) 81 80 82 83 62: 180 type=173 (RBDIHS) 81 80 82 86 62: 181 type=173 (RBDIHS) 80 82 83 84 62: 182 type=173 (RBDIHS) 80 82 83 85 62: 183 type=173 (RBDIHS) 86 82 83 84 62: 184 type=173 (RBDIHS) 86 82 83 85 62: 185 type=173 (RBDIHS) 80 82 86 87 62: 186 type=173 (RBDIHS) 80 82 86 88 62: 187 type=173 (RBDIHS) 83 82 86 87 62: 188 type=173 (RBDIHS) 83 82 86 88 62: 189 type=155 (RBDIHS) 69 89 91 92 62: 190 type=156 (RBDIHS) 69 89 91 93 62: 191 type=155 (RBDIHS) 90 89 91 92 62: 192 type=157 (RBDIHS) 90 89 91 93 62: 193 type=158 (RBDIHS) 89 91 93 95 62: 194 type=159 (RBDIHS) 89 91 93 100 62: 195 type=174 (RBDIHS) 91 93 95 98 62: 196 type=175 (RBDIHS) 100 93 95 98 62: 197 type=147 (RBDIHS) 91 93 95 96 62: 198 type=147 (RBDIHS) 91 93 95 97 62: 199 type=148 (RBDIHS) 94 93 95 96 62: 200 type=148 (RBDIHS) 94 93 95 97 62: 201 type=176 (RBDIHS) 94 93 95 98 62: 202 type=149 (RBDIHS) 100 93 95 96 62: 203 type=149 (RBDIHS) 100 93 95 97 62: 204 type=150 (RBDIHS) 91 93 100 102 62: 205 type=151 (RBDIHS) 95 93 100 102 62: 206 type=177 (RBDIHS) 93 95 98 99 62: 207 type=178 (RBDIHS) 96 95 98 99 62: 208 type=178 (RBDIHS) 97 95 98 99 62: 209 type=155 (RBDIHS) 93 100 102 103 62: 210 type=156 (RBDIHS) 93 100 102 104 62: 211 type=155 (RBDIHS) 101 100 102 103 62: 212 type=157 (RBDIHS) 101 100 102 104 62: 213 type=158 (RBDIHS) 100 102 104 106 62: 214 type=159 (RBDIHS) 100 102 104 115 62: 215 type=179 (RBDIHS) 102 104 106 109 62: 216 type=180 (RBDIHS) 115 104 106 109 62: 217 type=147 (RBDIHS) 102 104 106 107 62: 218 type=147 (RBDIHS) 102 104 106 108 62: 219 type=148 (RBDIHS) 105 104 106 107 62: 220 type=148 (RBDIHS) 105 104 106 108 62: 221 type=148 (RBDIHS) 105 104 106 109 62: 222 type=149 (RBDIHS) 115 104 106 107 62: 223 type=149 (RBDIHS) 115 104 106 108 62: 224 type=150 (RBDIHS) 102 104 115 117 62: 225 type=151 (RBDIHS) 106 104 115 117 62: 226 type=148 (RBDIHS) 104 106 109 110 62: 227 type=148 (RBDIHS) 104 106 109 111 62: 228 type=181 (RBDIHS) 104 106 109 112 62: 229 type=148 (RBDIHS) 107 106 109 110 62: 230 type=148 (RBDIHS) 107 106 109 111 62: 231 type=182 (RBDIHS) 107 106 109 112 62: 232 type=148 (RBDIHS) 108 106 109 110 62: 233 type=148 (RBDIHS) 108 106 109 111 62: 234 type=182 (RBDIHS) 108 106 109 112 62: 235 type=183 (RBDIHS) 106 109 112 113 62: 236 type=183 (RBDIHS) 106 109 112 114 62: 237 type=155 (RBDIHS) 104 115 117 118 62: 238 type=156 (RBDIHS) 104 115 117 119 62: 239 type=155 (RBDIHS) 116 115 117 118 62: 240 type=157 (RBDIHS) 116 115 117 119 62: 241 type=158 (RBDIHS) 115 117 119 121 62: 242 type=159 (RBDIHS) 115 117 119 134 62: 243 type=184 (RBDIHS) 117 119 121 124 62: 244 type=185 (RBDIHS) 134 119 121 124 62: 245 type=147 (RBDIHS) 117 119 121 122 62: 246 type=147 (RBDIHS) 117 119 121 123 62: 247 type=148 (RBDIHS) 120 119 121 122 62: 248 type=148 (RBDIHS) 120 119 121 123 62: 249 type=148 (RBDIHS) 120 119 121 124 62: 250 type=149 (RBDIHS) 134 119 121 122 62: 251 type=149 (RBDIHS) 134 119 121 123 62: 252 type=150 (RBDIHS) 117 119 134 136 62: 253 type=151 (RBDIHS) 121 119 134 136 62: 254 type=148 (RBDIHS) 119 121 124 125 62: 255 type=152 (RBDIHS) 119 121 124 126 62: 256 type=152 (RBDIHS) 119 121 124 130 62: 257 type=148 (RBDIHS) 122 121 124 125 62: 258 type=148 (RBDIHS) 122 121 124 126 62: 259 type=148 (RBDIHS) 122 121 124 130 62: 260 type=148 (RBDIHS) 123 121 124 125 62: 261 type=148 (RBDIHS) 123 121 124 126 62: 262 type=148 (RBDIHS) 123 121 124 130 62: 263 type=148 (RBDIHS) 121 124 126 127 62: 264 type=148 (RBDIHS) 121 124 126 128 62: 265 type=148 (RBDIHS) 121 124 126 129 62: 266 type=148 (RBDIHS) 125 124 126 127 62: 267 type=148 (RBDIHS) 125 124 126 128 62: 268 type=148 (RBDIHS) 125 124 126 129 62: 269 type=148 (RBDIHS) 130 124 126 127 62: 270 type=148 (RBDIHS) 130 124 126 128 62: 271 type=148 (RBDIHS) 130 124 126 129 62: 272 type=148 (RBDIHS) 121 124 130 131 62: 273 type=148 (RBDIHS) 121 124 130 132 62: 274 type=148 (RBDIHS) 121 124 130 133 62: 275 type=148 (RBDIHS) 125 124 130 131 62: 276 type=148 (RBDIHS) 125 124 130 132 62: 277 type=148 (RBDIHS) 125 124 130 133 62: 278 type=148 (RBDIHS) 126 124 130 131 62: 279 type=148 (RBDIHS) 126 124 130 132 62: 280 type=148 (RBDIHS) 126 124 130 133 62: 281 type=155 (RBDIHS) 119 134 136 137 62: 282 type=156 (RBDIHS) 119 134 136 138 62: 283 type=155 (RBDIHS) 135 134 136 137 62: 284 type=157 (RBDIHS) 135 134 136 138 62: 285 type=158 (RBDIHS) 134 136 138 140 62: 286 type=159 (RBDIHS) 134 136 138 144 62: 287 type=147 (RBDIHS) 136 138 140 141 62: 288 type=147 (RBDIHS) 136 138 140 142 62: 289 type=147 (RBDIHS) 136 138 140 143 62: 290 type=148 (RBDIHS) 139 138 140 141 62: 291 type=148 (RBDIHS) 139 138 140 142 62: 292 type=148 (RBDIHS) 139 138 140 143 62: 293 type=149 (RBDIHS) 144 138 140 141 62: 294 type=149 (RBDIHS) 144 138 140 142 62: 295 type=149 (RBDIHS) 144 138 140 143 62: 296 type=150 (RBDIHS) 136 138 144 146 62: 297 type=151 (RBDIHS) 140 138 144 146 62: 298 type=155 (RBDIHS) 138 144 146 147 62: 299 type=156 (RBDIHS) 138 144 146 148 62: 300 type=155 (RBDIHS) 145 144 146 147 62: 301 type=157 (RBDIHS) 145 144 146 148 62: 302 type=158 (RBDIHS) 144 146 148 150 62: 303 type=159 (RBDIHS) 144 146 148 154 62: 304 type=147 (RBDIHS) 146 148 150 151 62: 305 type=147 (RBDIHS) 146 148 150 152 62: 306 type=147 (RBDIHS) 146 148 150 153 62: 307 type=148 (RBDIHS) 149 148 150 151 62: 308 type=148 (RBDIHS) 149 148 150 152 62: 309 type=148 (RBDIHS) 149 148 150 153 62: 310 type=149 (RBDIHS) 154 148 150 151 62: 311 type=149 (RBDIHS) 154 148 150 152 62: 312 type=149 (RBDIHS) 154 148 150 153 62: Restr. Dih.: 62: nr: 0 62: CBT Dih.: 62: nr: 0 62: Fourier Dih.: 62: nr: 0 62: Improper Dih.: 62: nr: 0 62: Per. Imp. Dih.: 62: nr: 0 62: Tab. Dih.: 62: nr: 0 62: CMAP Dih.: 62: nr: 0 62: GB 1-2 Pol.: 62: nr: 0 62: GB 1-3 Pol.: 62: nr: 0 62: GB 1-4 Pol.: 62: nr: 0 62: GB Polariz.: 62: nr: 0 62: Nonpolar Sol.: 62: nr: 0 62: LJ-14: 62: nr: 1197 62: iatoms: 62: 0 type=186 (LJ14) 0 7 62: 1 type=186 (LJ14) 0 8 62: 2 type=187 (LJ14) 0 9 62: 3 type=188 (LJ14) 0 23 62: 4 type=189 (LJ14) 0 24 62: 5 type=190 (LJ14) 1 5 62: 6 type=190 (LJ14) 1 6 62: 7 type=190 (LJ14) 1 22 62: 8 type=190 (LJ14) 2 5 62: 9 type=190 (LJ14) 2 6 62: 10 type=190 (LJ14) 2 22 62: 11 type=190 (LJ14) 3 5 62: 12 type=190 (LJ14) 3 6 62: 13 type=190 (LJ14) 3 22 62: 14 type=191 (LJ14) 4 10 62: 15 type=191 (LJ14) 4 11 62: 16 type=192 (LJ14) 4 12 62: 17 type=190 (LJ14) 4 25 62: 18 type=192 (LJ14) 4 26 62: 19 type=193 (LJ14) 5 7 62: 20 type=193 (LJ14) 5 8 62: 21 type=191 (LJ14) 5 9 62: 22 type=194 (LJ14) 5 23 62: 23 type=186 (LJ14) 5 24 62: 24 type=191 (LJ14) 6 13 62: 25 type=191 (LJ14) 6 14 62: 26 type=192 (LJ14) 6 15 62: 27 type=195 (LJ14) 6 23 62: 28 type=187 (LJ14) 6 24 62: 29 type=193 (LJ14) 7 10 62: 30 type=193 (LJ14) 7 11 62: 31 type=191 (LJ14) 7 12 62: 32 type=196 (LJ14) 7 22 62: 33 type=193 (LJ14) 8 10 62: 34 type=193 (LJ14) 8 11 62: 35 type=191 (LJ14) 8 12 62: 36 type=196 (LJ14) 8 22 62: 37 type=191 (LJ14) 9 16 62: 38 type=191 (LJ14) 9 17 62: 39 type=187 (LJ14) 9 18 62: 40 type=197 (LJ14) 9 22 62: 41 type=193 (LJ14) 10 13 62: 42 type=193 (LJ14) 10 14 62: 43 type=191 (LJ14) 10 15 62: 44 type=193 (LJ14) 11 13 62: 45 type=193 (LJ14) 11 14 62: 46 type=191 (LJ14) 11 15 62: 47 type=190 (LJ14) 12 19 62: 48 type=190 (LJ14) 12 20 62: 49 type=190 (LJ14) 12 21 62: 50 type=193 (LJ14) 13 16 62: 51 type=193 (LJ14) 13 17 62: 52 type=186 (LJ14) 13 18 62: 53 type=193 (LJ14) 14 16 62: 54 type=193 (LJ14) 14 17 62: 55 type=186 (LJ14) 14 18 62: 56 type=190 (LJ14) 16 19 62: 57 type=190 (LJ14) 16 20 62: 58 type=190 (LJ14) 16 21 62: 59 type=190 (LJ14) 17 19 62: 60 type=190 (LJ14) 17 20 62: 61 type=190 (LJ14) 17 21 62: 62 type=196 (LJ14) 22 27 62: 63 type=197 (LJ14) 22 28 62: 64 type=198 (LJ14) 22 38 62: 65 type=190 (LJ14) 23 25 62: 66 type=195 (LJ14) 23 26 62: 67 type=186 (LJ14) 24 29 62: 68 type=187 (LJ14) 24 30 62: 69 type=187 (LJ14) 24 34 62: 70 type=188 (LJ14) 24 39 62: 71 type=189 (LJ14) 24 40 62: 72 type=190 (LJ14) 25 27 62: 73 type=190 (LJ14) 25 28 62: 74 type=190 (LJ14) 25 38 62: 75 type=191 (LJ14) 26 31 62: 76 type=191 (LJ14) 26 32 62: 77 type=191 (LJ14) 26 33 62: 78 type=191 (LJ14) 26 35 62: 79 type=191 (LJ14) 26 36 62: 80 type=191 (LJ14) 26 37 62: 81 type=190 (LJ14) 26 41 62: 82 type=192 (LJ14) 26 42 62: 83 type=193 (LJ14) 27 29 62: 84 type=191 (LJ14) 27 30 62: 85 type=191 (LJ14) 27 34 62: 86 type=194 (LJ14) 27 39 62: 87 type=186 (LJ14) 27 40 62: 88 type=195 (LJ14) 28 39 62: 89 type=187 (LJ14) 28 40 62: 90 type=193 (LJ14) 29 31 62: 91 type=193 (LJ14) 29 32 62: 92 type=193 (LJ14) 29 33 62: 93 type=193 (LJ14) 29 35 62: 94 type=193 (LJ14) 29 36 62: 95 type=193 (LJ14) 29 37 62: 96 type=196 (LJ14) 29 38 62: 97 type=191 (LJ14) 30 35 62: 98 type=191 (LJ14) 30 36 62: 99 type=191 (LJ14) 30 37 62: 100 type=197 (LJ14) 30 38 62: 101 type=191 (LJ14) 31 34 62: 102 type=191 (LJ14) 32 34 62: 103 type=191 (LJ14) 33 34 62: 104 type=197 (LJ14) 34 38 62: 105 type=196 (LJ14) 38 43 62: 106 type=197 (LJ14) 38 44 62: 107 type=198 (LJ14) 38 58 62: 108 type=190 (LJ14) 39 41 62: 109 type=195 (LJ14) 39 42 62: 110 type=186 (LJ14) 40 45 62: 111 type=186 (LJ14) 40 46 62: 112 type=199 (LJ14) 40 47 62: 113 type=188 (LJ14) 40 59 62: 114 type=189 (LJ14) 40 60 62: 115 type=190 (LJ14) 41 43 62: 116 type=190 (LJ14) 41 44 62: 117 type=190 (LJ14) 41 58 62: 118 type=200 (LJ14) 42 48 62: 119 type=200 (LJ14) 42 50 62: 120 type=190 (LJ14) 42 61 62: 121 type=192 (LJ14) 42 62 62: 122 type=193 (LJ14) 43 45 62: 123 type=193 (LJ14) 43 46 62: 124 type=201 (LJ14) 43 47 62: 125 type=194 (LJ14) 43 59 62: 126 type=186 (LJ14) 43 60 62: 127 type=202 (LJ14) 44 49 62: 128 type=202 (LJ14) 44 51 62: 129 type=200 (LJ14) 44 52 62: 130 type=200 (LJ14) 44 54 62: 131 type=195 (LJ14) 44 59 62: 132 type=187 (LJ14) 44 60 62: 133 type=201 (LJ14) 45 48 62: 134 type=201 (LJ14) 45 50 62: 135 type=196 (LJ14) 45 58 62: 136 type=201 (LJ14) 46 48 62: 137 type=201 (LJ14) 46 50 62: 138 type=196 (LJ14) 46 58 62: 139 type=203 (LJ14) 47 53 62: 140 type=203 (LJ14) 47 55 62: 141 type=204 (LJ14) 47 56 62: 142 type=205 (LJ14) 47 58 62: 143 type=203 (LJ14) 48 51 62: 144 type=204 (LJ14) 48 54 62: 145 type=203 (LJ14) 48 57 62: 146 type=203 (LJ14) 49 50 62: 147 type=206 (LJ14) 49 53 62: 148 type=203 (LJ14) 49 56 62: 149 type=204 (LJ14) 50 52 62: 150 type=203 (LJ14) 50 57 62: 151 type=206 (LJ14) 51 55 62: 152 type=203 (LJ14) 51 56 62: 153 type=203 (LJ14) 52 55 62: 154 type=203 (LJ14) 53 54 62: 155 type=206 (LJ14) 53 57 62: 156 type=206 (LJ14) 55 57 62: 157 type=196 (LJ14) 58 63 62: 158 type=196 (LJ14) 58 64 62: 159 type=198 (LJ14) 58 65 62: 160 type=190 (LJ14) 59 61 62: 161 type=195 (LJ14) 59 62 62: 162 type=188 (LJ14) 60 66 62: 163 type=189 (LJ14) 60 67 62: 164 type=190 (LJ14) 61 63 62: 165 type=190 (LJ14) 61 64 62: 166 type=190 (LJ14) 61 65 62: 167 type=190 (LJ14) 62 68 62: 168 type=192 (LJ14) 62 69 62: 169 type=194 (LJ14) 63 66 62: 170 type=186 (LJ14) 63 67 62: 171 type=194 (LJ14) 64 66 62: 172 type=186 (LJ14) 64 67 62: 173 type=196 (LJ14) 65 70 62: 174 type=197 (LJ14) 65 71 62: 175 type=198 (LJ14) 65 89 62: 176 type=190 (LJ14) 66 68 62: 177 type=195 (LJ14) 66 69 62: 178 type=186 (LJ14) 67 72 62: 179 type=186 (LJ14) 67 73 62: 180 type=187 (LJ14) 67 74 62: 181 type=188 (LJ14) 67 90 62: 182 type=189 (LJ14) 67 91 62: 183 type=190 (LJ14) 68 70 62: 184 type=190 (LJ14) 68 71 62: 185 type=190 (LJ14) 68 89 62: 186 type=191 (LJ14) 69 75 62: 187 type=191 (LJ14) 69 76 62: 188 type=192 (LJ14) 69 77 62: 189 type=190 (LJ14) 69 92 62: 190 type=192 (LJ14) 69 93 62: 191 type=193 (LJ14) 70 72 62: 192 type=193 (LJ14) 70 73 62: 193 type=191 (LJ14) 70 74 62: 194 type=194 (LJ14) 70 90 62: 195 type=186 (LJ14) 70 91 62: 196 type=191 (LJ14) 71 78 62: 197 type=191 (LJ14) 71 79 62: 198 type=187 (LJ14) 71 80 62: 199 type=195 (LJ14) 71 90 62: 200 type=187 (LJ14) 71 91 62: 201 type=193 (LJ14) 72 75 62: 202 type=193 (LJ14) 72 76 62: 203 type=191 (LJ14) 72 77 62: 204 type=196 (LJ14) 72 89 62: 205 type=193 (LJ14) 73 75 62: 206 type=193 (LJ14) 73 76 62: 207 type=191 (LJ14) 73 77 62: 208 type=196 (LJ14) 73 89 62: 209 type=190 (LJ14) 74 81 62: 210 type=207 (LJ14) 74 82 62: 211 type=197 (LJ14) 74 89 62: 212 type=193 (LJ14) 75 78 62: 213 type=193 (LJ14) 75 79 62: 214 type=186 (LJ14) 75 80 62: 215 type=193 (LJ14) 76 78 62: 216 type=193 (LJ14) 76 79 62: 217 type=186 (LJ14) 76 80 62: 218 type=187 (LJ14) 77 83 62: 219 type=187 (LJ14) 77 86 62: 220 type=190 (LJ14) 78 81 62: 221 type=208 (LJ14) 78 82 62: 222 type=190 (LJ14) 79 81 62: 223 type=208 (LJ14) 79 82 62: 224 type=190 (LJ14) 80 84 62: 225 type=190 (LJ14) 80 85 62: 226 type=190 (LJ14) 80 87 62: 227 type=190 (LJ14) 80 88 62: 228 type=190 (LJ14) 81 83 62: 229 type=190 (LJ14) 81 86 62: 230 type=190 (LJ14) 83 87 62: 231 type=190 (LJ14) 83 88 62: 232 type=190 (LJ14) 84 86 62: 233 type=190 (LJ14) 85 86 62: 234 type=196 (LJ14) 89 94 62: 235 type=197 (LJ14) 89 95 62: 236 type=198 (LJ14) 89 100 62: 237 type=190 (LJ14) 90 92 62: 238 type=195 (LJ14) 90 93 62: 239 type=186 (LJ14) 91 96 62: 240 type=186 (LJ14) 91 97 62: 241 type=209 (LJ14) 91 98 62: 242 type=188 (LJ14) 91 101 62: 243 type=189 (LJ14) 91 102 62: 244 type=190 (LJ14) 92 94 62: 245 type=190 (LJ14) 92 95 62: 246 type=190 (LJ14) 92 100 62: 247 type=190 (LJ14) 93 99 62: 248 type=190 (LJ14) 93 103 62: 249 type=192 (LJ14) 93 104 62: 250 type=193 (LJ14) 94 96 62: 251 type=193 (LJ14) 94 97 62: 252 type=210 (LJ14) 94 98 62: 253 type=194 (LJ14) 94 101 62: 254 type=186 (LJ14) 94 102 62: 255 type=195 (LJ14) 95 101 62: 256 type=187 (LJ14) 95 102 62: 257 type=190 (LJ14) 96 99 62: 258 type=196 (LJ14) 96 100 62: 259 type=190 (LJ14) 97 99 62: 260 type=196 (LJ14) 97 100 62: 261 type=211 (LJ14) 98 100 62: 262 type=196 (LJ14) 100 105 62: 263 type=197 (LJ14) 100 106 62: 264 type=198 (LJ14) 100 115 62: 265 type=190 (LJ14) 101 103 62: 266 type=195 (LJ14) 101 104 62: 267 type=186 (LJ14) 102 107 62: 268 type=186 (LJ14) 102 108 62: 269 type=187 (LJ14) 102 109 62: 270 type=188 (LJ14) 102 116 62: 271 type=189 (LJ14) 102 117 62: 272 type=190 (LJ14) 103 105 62: 273 type=190 (LJ14) 103 106 62: 274 type=190 (LJ14) 103 115 62: 275 type=191 (LJ14) 104 110 62: 276 type=191 (LJ14) 104 111 62: 277 type=197 (LJ14) 104 112 62: 278 type=190 (LJ14) 104 118 62: 279 type=192 (LJ14) 104 119 62: 280 type=193 (LJ14) 105 107 62: 281 type=193 (LJ14) 105 108 62: 282 type=191 (LJ14) 105 109 62: 283 type=194 (LJ14) 105 116 62: 284 type=186 (LJ14) 105 117 62: 285 type=195 (LJ14) 106 113 62: 286 type=195 (LJ14) 106 114 62: 287 type=195 (LJ14) 106 116 62: 288 type=187 (LJ14) 106 117 62: 289 type=193 (LJ14) 107 110 62: 290 type=193 (LJ14) 107 111 62: 291 type=196 (LJ14) 107 112 62: 292 type=196 (LJ14) 107 115 62: 293 type=193 (LJ14) 108 110 62: 294 type=193 (LJ14) 108 111 62: 295 type=196 (LJ14) 108 112 62: 296 type=196 (LJ14) 108 115 62: 297 type=197 (LJ14) 109 115 62: 298 type=194 (LJ14) 110 113 62: 299 type=194 (LJ14) 110 114 62: 300 type=194 (LJ14) 111 113 62: 301 type=194 (LJ14) 111 114 62: 302 type=196 (LJ14) 115 120 62: 303 type=197 (LJ14) 115 121 62: 304 type=198 (LJ14) 115 134 62: 305 type=190 (LJ14) 116 118 62: 306 type=195 (LJ14) 116 119 62: 307 type=186 (LJ14) 117 122 62: 308 type=186 (LJ14) 117 123 62: 309 type=187 (LJ14) 117 124 62: 310 type=188 (LJ14) 117 135 62: 311 type=189 (LJ14) 117 136 62: 312 type=190 (LJ14) 118 120 62: 313 type=190 (LJ14) 118 121 62: 314 type=190 (LJ14) 118 134 62: 315 type=191 (LJ14) 119 125 62: 316 type=192 (LJ14) 119 126 62: 317 type=192 (LJ14) 119 130 62: 318 type=190 (LJ14) 119 137 62: 319 type=192 (LJ14) 119 138 62: 320 type=193 (LJ14) 120 122 62: 321 type=193 (LJ14) 120 123 62: 322 type=191 (LJ14) 120 124 62: 323 type=194 (LJ14) 120 135 62: 324 type=186 (LJ14) 120 136 62: 325 type=191 (LJ14) 121 127 62: 326 type=191 (LJ14) 121 128 62: 327 type=191 (LJ14) 121 129 62: 328 type=191 (LJ14) 121 131 62: 329 type=191 (LJ14) 121 132 62: 330 type=191 (LJ14) 121 133 62: 331 type=195 (LJ14) 121 135 62: 332 type=187 (LJ14) 121 136 62: 333 type=193 (LJ14) 122 125 62: 334 type=191 (LJ14) 122 126 62: 335 type=191 (LJ14) 122 130 62: 336 type=196 (LJ14) 122 134 62: 337 type=193 (LJ14) 123 125 62: 338 type=191 (LJ14) 123 126 62: 339 type=191 (LJ14) 123 130 62: 340 type=196 (LJ14) 123 134 62: 341 type=197 (LJ14) 124 134 62: 342 type=193 (LJ14) 125 127 62: 343 type=193 (LJ14) 125 128 62: 344 type=193 (LJ14) 125 129 62: 345 type=193 (LJ14) 125 131 62: 346 type=193 (LJ14) 125 132 62: 347 type=193 (LJ14) 125 133 62: 348 type=191 (LJ14) 126 131 62: 349 type=191 (LJ14) 126 132 62: 350 type=191 (LJ14) 126 133 62: 351 type=191 (LJ14) 127 130 62: 352 type=191 (LJ14) 128 130 62: 353 type=191 (LJ14) 129 130 62: 354 type=196 (LJ14) 134 139 62: 355 type=197 (LJ14) 134 140 62: 356 type=198 (LJ14) 134 144 62: 357 type=190 (LJ14) 135 137 62: 358 type=195 (LJ14) 135 138 62: 359 type=186 (LJ14) 136 141 62: 360 type=186 (LJ14) 136 142 62: 361 type=186 (LJ14) 136 143 62: 362 type=188 (LJ14) 136 145 62: 363 type=189 (LJ14) 136 146 62: 364 type=190 (LJ14) 137 139 62: 365 type=190 (LJ14) 137 140 62: 366 type=190 (LJ14) 137 144 62: 367 type=190 (LJ14) 138 147 62: 368 type=192 (LJ14) 138 148 62: 369 type=193 (LJ14) 139 141 62: 370 type=193 (LJ14) 139 142 62: 371 type=193 (LJ14) 139 143 62: 372 type=194 (LJ14) 139 145 62: 373 type=186 (LJ14) 139 146 62: 374 type=195 (LJ14) 140 145 62: 375 type=187 (LJ14) 140 146 62: 376 type=196 (LJ14) 141 144 62: 377 type=196 (LJ14) 142 144 62: 378 type=196 (LJ14) 143 144 62: 379 type=196 (LJ14) 144 149 62: 380 type=197 (LJ14) 144 150 62: 381 type=198 (LJ14) 144 154 62: 382 type=190 (LJ14) 145 147 62: 383 type=195 (LJ14) 145 148 62: 384 type=186 (LJ14) 146 151 62: 385 type=186 (LJ14) 146 152 62: 386 type=186 (LJ14) 146 153 62: 387 type=188 (LJ14) 146 155 62: 388 type=190 (LJ14) 147 149 62: 389 type=190 (LJ14) 147 150 62: 390 type=190 (LJ14) 147 154 62: 391 type=193 (LJ14) 149 151 62: 392 type=193 (LJ14) 149 152 62: 393 type=193 (LJ14) 149 153 62: 394 type=194 (LJ14) 149 155 62: 395 type=195 (LJ14) 150 155 62: 396 type=196 (LJ14) 151 154 62: 397 type=196 (LJ14) 152 154 62: 398 type=196 (LJ14) 153 154 62: Coulomb-14: 62: nr: 0 62: LJC-14 q: 62: nr: 0 62: LJC Pairs NB: 62: nr: 0 62: LJ (SR): 62: nr: 0 62: Buck.ham (SR): 62: nr: 0 62: LJ: 62: nr: 0 62: B.ham: 62: nr: 0 62: Disper. corr.: 62: nr: 0 62: Coulomb (SR): 62: nr: 0 62: Coul: 62: nr: 0 62: RF excl.: 62: nr: 0 62: Coul. recip.: 62: nr: 0 62: LJ recip.: 62: nr: 0 62: DPD: 62: nr: 0 62: Polarization: 62: nr: 0 62: Water Pol.: 62: nr: 0 62: Thole Pol.: 62: nr: 0 62: Anharm. Pol.: 62: nr: 0 62: Position Rest.: 62: nr: 0 62: Flat-b. P-R.: 62: nr: 0 62: Dis. Rest.: 62: nr: 0 62: D.R.Viol. (nm): 62: nr: 0 62: Orient. Rest.: 62: nr: 0 62: Ori. R. RMSD: 62: nr: 0 62: Angle Rest.: 62: nr: 0 62: Angle Rest. Z: 62: nr: 0 62: Dih. Rest.: 62: nr: 0 62: Dih. Rest. Vi.: 62: nr: 0 62: Constraint: 62: nr: 0 62: Constr. No Co.: 62: nr: 0 62: Settle: 62: nr: 0 62: Virtual site 1: 62: nr: 0 62: Virtual site 2: 62: nr: 0 62: Virt. site 2fd: 62: nr: 0 62: Virtual site 3: 62: nr: 0 62: Virt. site 3fd: 62: nr: 0 62: Vir. site 3fad: 62: nr: 0 62: Vir. site 3out: 62: nr: 0 62: Virt. site 4fd: 62: nr: 0 62: Vir. site 4fdn: 62: nr: 0 62: Virtual site N: 62: nr: 0 62: COM Pull En.: 62: nr: 0 62: Dens. fitting: 62: nr: 0 62: Quantum En.: 62: nr: 0 62: NN Potential: 62: nr: 0 62: Potential: 62: nr: 0 62: Kinetic En.: 62: nr: 0 62: Total Energy: 62: nr: 0 62: Conserved En.: 62: nr: 0 62: Temperature: 62: nr: 0 62: Vir. Temp.: 62: nr: 0 62: Pres. DC: 62: nr: 0 62: Pressure: 62: nr: 0 62: dH/dl constr.: 62: nr: 0 62: dVremain/dl: 62: nr: 0 62: dEkin/dl: 62: nr: 0 62: dVcoul/dl: 62: nr: 0 62: dVvdw/dl: 62: nr: 0 62: dVbonded/dl: 62: nr: 0 62: dVrestraint/dl: 62: nr: 0 62: dVtemp/dl: 62: nr: 0 62: grp[T-Coupling ] nr=1, name=[ rest] 62: grp[Energy Mon. ] nr=1, name=[ rest] 62: grp[Acc. not used] nr=1, name=[ rest] 62: grp[Freeze ] nr=1, name=[ rest] 62: grp[User1 ] nr=1, name=[ rest] 62: grp[User2 ] nr=1, name=[ rest] 62: grp[VCM ] nr=1, name=[ rest] 62: grp[Compressed X] nr=1, name=[ rest] 62: grp[Or. Res. Fit] nr=1, name=[ rest] 62: grp[QMMM ] nr=1, name=[ rest] 62: grpname (11): 62: grpname[0]={name="System"} 62: grpname[1]={name="Protein"} 62: grpname[2]={name="Protein-H"} 62: grpname[3]={name="C-alpha"} 62: grpname[4]={name="Backbone"} 62: grpname[5]={name="MainChain"} 62: grpname[6]={name="MainChain+Cb"} 62: grpname[7]={name="MainChain+H"} 62: grpname[8]={name="SideChain"} 62: grpname[9]={name="SideChain-H"} 62: grpname[10]={name="rest"} 62: groups T-Cou Energ Acc. Freez User1 User2 VCM Compr Or. R QMMM 62: allocated 0 0 0 0 0 0 0 0 0 0 62: groupnr[ *] = 0 0 0 0 0 0 0 0 0 0 62: box (3x3): 62: box[ 0]={ 5.90620e+00, 0.00000e+00, 0.00000e+00} 62: box[ 1]={ 0.00000e+00, 6.84510e+00, 0.00000e+00} 62: box[ 2]={ 0.00000e+00, 0.00000e+00, 3.05170e+00} 62: box_rel (3x3): 62: box_rel[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: box_rel[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: box_rel[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: boxv (3x3): 62: boxv[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: boxv[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: boxv[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: pres_prev (3x3): 62: pres_prev[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: pres_prev[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: pres_prev[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: svir_prev (3x3): 62: svir_prev[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: svir_prev[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: svir_prev[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: fvir_prev (3x3): 62: fvir_prev[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: fvir_prev[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: fvir_prev[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: nosehoover_xi: not available 62: x (156x3): 62: x[ 0]={ 3.53600e+00, 2.23400e+00, -1.19800e+00} 62: x[ 1]={ 3.61200e+00, 2.28800e+00, -1.23600e+00} 62: x[ 2]={ 3.47000e+00, 2.21400e+00, -1.27000e+00} 62: x[ 3]={ 3.49200e+00, 2.28600e+00, -1.12500e+00} 62: x[ 4]={ 3.58900e+00, 2.10700e+00, -1.14300e+00} 62: x[ 5]={ 3.63300e+00, 2.05500e+00, -1.21600e+00} 62: x[ 6]={ 3.68700e+00, 2.14400e+00, -1.03100e+00} 62: x[ 7]={ 3.76300e+00, 2.19500e+00, -1.07000e+00} 62: x[ 8]={ 3.63900e+00, 2.20100e+00, -9.64000e-01} 62: x[ 9]={ 3.74500e+00, 2.02500e+00, -9.56000e-01} 62: x[ 10]={ 3.67600e+00, 1.98900e+00, -8.94000e-01} 62: x[ 11]={ 3.77000e+00, 1.95400e+00, -1.02300e+00} 62: x[ 12]={ 3.86900e+00, 2.06500e+00, -8.77000e-01} 62: x[ 13]={ 3.94500e+00, 2.08300e+00, -9.40000e-01} 62: x[ 14]={ 3.84900e+00, 2.14700e+00, -8.24000e-01} 62: x[ 15]={ 3.90600e+00, 1.95100e+00, -7.84000e-01} 62: x[ 16]={ 3.84100e+00, 1.94600e+00, -7.08000e-01} 62: x[ 17]={ 3.90600e+00, 1.86400e+00, -8.33000e-01} 62: x[ 18]={ 4.04200e+00, 1.97700e+00, -7.30000e-01} 62: x[ 19]={ 4.06900e+00, 1.90300e+00, -6.68000e-01} 62: x[ 20]={ 4.10800e+00, 1.98200e+00, -8.06000e-01} 62: x[ 21]={ 4.04200e+00, 2.06400e+00, -6.80000e-01} 62: x[ 22]={ 3.47400e+00, 2.02600e+00, -1.08400e+00} 62: x[ 23]={ 3.39500e+00, 2.08100e+00, -1.00800e+00} 62: x[ 24]={ 3.47400e+00, 1.89600e+00, -1.10400e+00} 62: x[ 25]={ 3.53600e+00, 1.86000e+00, -1.17400e+00} 62: x[ 26]={ 3.39000e+00, 1.80000e+00, -1.03300e+00} 62: x[ 27]={ 3.31700e+00, 1.85200e+00, -9.90000e-01} 62: x[ 28]={ 3.31400e+00, 1.70300e+00, -1.12300e+00} 62: x[ 29]={ 3.38600e+00, 1.65200e+00, -1.17000e+00} 62: x[ 30]={ 3.22500e+00, 1.60800e+00, -1.04300e+00} 62: x[ 31]={ 3.17700e+00, 1.54700e+00, -1.10600e+00} 62: x[ 32]={ 3.28200e+00, 1.55500e+00, -9.81000e-01} 62: x[ 33]={ 3.15800e+00, 1.66100e+00, -9.91000e-01} 62: x[ 34]={ 3.22900e+00, 1.77100e+00, -1.22900e+00} 62: x[ 35]={ 3.18300e+00, 1.70200e+00, -1.28400e+00} 62: x[ 36]={ 3.16200e+00, 1.83000e+00, -1.18500e+00} 62: x[ 37]={ 3.28800e+00, 1.82700e+00, -1.28800e+00} 62: x[ 38]={ 3.48000e+00, 1.73100e+00, -9.29000e-01} 62: x[ 39]={ 3.57600e+00, 1.66100e+00, -9.66000e-01} 62: x[ 40]={ 3.44900e+00, 1.75500e+00, -8.04000e-01} 62: x[ 41]={ 3.37500e+00, 1.81900e+00, -7.84000e-01} 62: x[ 42]={ 3.51900e+00, 1.69000e+00, -6.92000e-01} 62: x[ 43]={ 3.61500e+00, 1.69700e+00, -7.17000e-01} 62: x[ 44]={ 3.49700e+00, 1.76300e+00, -5.59000e-01} 62: x[ 45]={ 3.40500e+00, 1.80200e+00, -5.58000e-01} 62: x[ 46]={ 3.50600e+00, 1.69800e+00, -4.84000e-01} 62: x[ 47]={ 3.59400e+00, 1.87400e+00, -5.38000e-01} 62: x[ 48]={ 3.56700e+00, 2.00500e+00, -5.80000e-01} 62: x[ 49]={ 3.48100e+00, 2.02500e+00, -6.27000e-01} 62: x[ 50]={ 3.70000e+00, 1.85600e+00, -4.47000e-01} 62: x[ 51]={ 3.71300e+00, 1.76600e+00, -4.05000e-01} 62: x[ 52]={ 3.65800e+00, 2.10800e+00, -5.57000e-01} 62: x[ 53]={ 3.64800e+00, 2.19500e+00, -6.04000e-01} 62: x[ 54]={ 3.78700e+00, 1.95900e+00, -4.16000e-01} 62: x[ 55]={ 3.86600e+00, 1.94200e+00, -3.57000e-01} 62: x[ 56]={ 3.76400e+00, 2.08700e+00, -4.67000e-01} 62: x[ 57]={ 3.82200e+00, 2.16400e+00, -4.39000e-01} 62: x[ 58]={ 3.47400e+00, 1.54400e+00, -6.77000e-01} 62: x[ 59]={ 3.35200e+00, 1.51600e+00, -6.86000e-01} 62: x[ 60]={ 3.57200e+00, 1.46400e+00, -6.33000e-01} 62: x[ 61]={ 3.66700e+00, 1.49500e+00, -6.32000e-01} 62: x[ 62]={ 3.53700e+00, 1.32800e+00, -5.87000e-01} 62: x[ 63]={ 3.46200e+00, 1.29200e+00, -6.43000e-01} 62: x[ 64]={ 3.61600e+00, 1.26800e+00, -5.94000e-01} 62: x[ 65]={ 3.49200e+00, 1.34200e+00, -4.42000e-01} 62: x[ 66]={ 3.53000e+00, 1.44000e+00, -3.78000e-01} 62: x[ 67]={ 3.40500e+00, 1.25400e+00, -3.97000e-01} 62: x[ 68]={ 3.37100e+00, 1.18400e+00, -4.60000e-01} 62: x[ 69]={ 3.35600e+00, 1.25400e+00, -2.59000e-01} 62: x[ 70]={ 3.29800e+00, 1.33400e+00, -2.52000e-01} 62: x[ 71]={ 3.27600e+00, 1.12600e+00, -2.33000e-01} 62: x[ 72]={ 3.20000e+00, 1.12200e+00, -2.97000e-01} 62: x[ 73]={ 3.33600e+00, 1.04700e+00, -2.47000e-01} 62: x[ 74]={ 3.22100e+00, 1.12000e+00, -9.20000e-02} 62: x[ 75]={ 3.29700e+00, 1.11700e+00, -2.70000e-02} 62: x[ 76]={ 3.16500e+00, 1.20100e+00, -7.50000e-02} 62: x[ 77]={ 3.13800e+00, 1.00000e+00, -7.20000e-02} 62: x[ 78]={ 3.10400e+00, 9.99000e-01, 2.20000e-02} 62: x[ 79]={ 3.06000e+00, 1.00500e+00, -1.35000e-01} 62: x[ 80]={ 3.20600e+00, 8.75000e-01, -9.60000e-02} 62: x[ 81]={ 3.20200e+00, 8.40000e-01, -1.89000e-01} 62: x[ 82]={ 3.27300e+00, 8.01000e-01, -1.00000e-02} 62: x[ 83]={ 3.28400e+00, 8.33000e-01, 1.19000e-01} 62: x[ 84]={ 3.23900e+00, 9.16000e-01, 1.53000e-01} 62: x[ 85]={ 3.33600e+00, 7.75000e-01, 1.81000e-01} 62: x[ 86]={ 3.32500e+00, 6.84000e-01, -5.30000e-02} 62: x[ 87]={ 3.31100e+00, 6.55000e-01, -1.47000e-01} 62: x[ 88]={ 3.37600e+00, 6.26000e-01, 1.00000e-02} 62: x[ 89]={ 3.46700e+00, 1.27300e+00, -1.56000e-01} 62: x[ 90]={ 3.46700e+00, 1.36500e+00, -7.00000e-02} 62: x[ 91]={ 3.56700e+00, 1.18500e+00, -1.61000e-01} 62: x[ 92]={ 3.56700e+00, 1.11600e+00, -2.33000e-01} 62: x[ 93]={ 3.67800e+00, 1.18700e+00, -6.50000e-02} 62: x[ 94]={ 3.63100e+00, 1.20200e+00, 2.20000e-02} 62: x[ 95]={ 3.74900e+00, 1.05300e+00, -6.20000e-02} 62: x[ 96]={ 3.77000e+00, 1.03400e+00, -1.58000e-01} 62: x[ 97]={ 3.83400e+00, 1.07200e+00, -1.30000e-02} 62: x[ 98]={ 3.65400e+00, 9.20000e-01, 1.40000e-02} 62: x[ 99]={ 3.70750e+00, 8.35500e-01, 1.20000e-02} 62: x[ 100]={ 3.77500e+00, 1.30500e+00, -7.80000e-02} 62: x[ 101]={ 3.81500e+00, 1.36100e+00, 2.60000e-02} 62: x[ 102]={ 3.78600e+00, 1.34800e+00, -2.02000e-01} 62: x[ 103]={ 3.74000e+00, 1.30000e+00, -2.76000e-01} 62: x[ 104]={ 3.86800e+00, 1.46900e+00, -2.31000e-01} 62: x[ 105]={ 3.96000e+00, 1.45500e+00, -1.93000e-01} 62: x[ 106]={ 3.87800e+00, 1.48500e+00, -3.82000e-01} 62: x[ 107]={ 3.92300e+00, 1.40200e+00, -4.17000e-01} 62: x[ 108]={ 3.78500e+00, 1.48900e+00, -4.17000e-01} 62: x[ 109]={ 3.95400e+00, 1.60500e+00, -4.38000e-01} 62: x[ 110]={ 3.91300e+00, 1.68700e+00, -3.99000e-01} 62: x[ 111]={ 4.04900e+00, 1.59800e+00, -4.07000e-01} 62: x[ 112]={ 3.95800e+00, 1.62400e+00, -5.87000e-01} 62: x[ 113]={ 3.86700e+00, 1.56400e+00, -6.49000e-01} 62: x[ 114]={ 4.04200e+00, 1.69500e+00, -6.38000e-01} 62: x[ 115]={ 3.80500e+00, 1.59300e+00, -1.66000e-01} 62: x[ 116]={ 3.87400e+00, 1.67300e+00, -1.01000e-01} 62: x[ 117]={ 3.67400e+00, 1.60500e+00, -1.82000e-01} 62: x[ 118]={ 3.62600e+00, 1.53500e+00, -2.35000e-01} 62: x[ 119]={ 3.59600e+00, 1.71600e+00, -1.25000e-01} 62: x[ 120]={ 3.64000e+00, 1.80100e+00, -1.56000e-01} 62: x[ 121]={ 3.45300e+00, 1.71700e+00, -1.81000e-01} 62: x[ 122]={ 3.45700e+00, 1.72200e+00, -2.81000e-01} 62: x[ 123]={ 3.40600e+00, 1.63300e+00, -1.53000e-01} 62: x[ 124]={ 3.37200e+00, 1.83500e+00, -1.31000e-01} 62: x[ 125]={ 3.37800e+00, 1.84200e+00, -3.10000e-02} 62: x[ 126]={ 3.43000e+00, 1.96600e+00, -1.84000e-01} 62: x[ 127]={ 3.37600e+00, 2.04300e+00, -1.50000e-01} 62: x[ 128]={ 3.52400e+00, 1.97500e+00, -1.53000e-01} 62: x[ 129]={ 3.42700e+00, 1.96500e+00, -2.84000e-01} 62: x[ 130]={ 3.22500e+00, 1.81400e+00, -1.60000e-01} 62: x[ 131]={ 3.17200e+00, 1.89300e+00, -1.26000e-01} 62: x[ 132]={ 3.21100e+00, 1.80500e+00, -2.58000e-01} 62: x[ 133]={ 3.19300e+00, 1.73100e+00, -1.14000e-01} 62: x[ 134]={ 3.60500e+00, 1.71300e+00, 2.70000e-02} 62: x[ 135]={ 3.61600e+00, 1.81700e+00, 9.20000e-02} 62: x[ 136]={ 3.57500e+00, 1.59800e+00, 8.30000e-02} 62: x[ 137]={ 3.54600e+00, 1.52200e+00, 2.40000e-02} 62: x[ 138]={ 3.58400e+00, 1.57600e+00, 2.28000e-01} 62: x[ 139]={ 3.50800e+00, 1.62600e+00, 2.69000e-01} 62: x[ 140]={ 3.56600e+00, 1.42900e+00, 2.62000e-01} 62: x[ 141]={ 3.57200e+00, 1.41600e+00, 3.61000e-01} 62: x[ 142]={ 3.47600e+00, 1.39800e+00, 2.30000e-01} 62: x[ 143]={ 3.63700e+00, 1.37500e+00, 2.18000e-01} 62: x[ 144]={ 3.71400e+00, 1.63100e+00, 2.84000e-01} 62: x[ 145]={ 3.71500e+00, 1.69800e+00, 3.90000e-01} 62: x[ 146]={ 3.82700e+00, 1.59800e+00, 2.20000e-01} 62: x[ 147]={ 3.82000e+00, 1.53900e+00, 1.40000e-01} 62: x[ 148]={ 3.96100e+00, 1.64300e+00, 2.62000e-01} 62: x[ 149]={ 3.96900e+00, 1.61900e+00, 3.58000e-01} 62: x[ 150]={ 4.07100e+00, 1.57100e+00, 1.84000e-01} 62: x[ 151]={ 4.16000e+00, 1.60300e+00, 2.15000e-01} 62: x[ 152]={ 4.06400e+00, 1.47200e+00, 2.01000e-01} 62: x[ 153]={ 4.06000e+00, 1.58900e+00, 8.60000e-02} 62: x[ 154]={ 3.97400e+00, 1.79400e+00, 2.46000e-01} 62: x[ 155]={ 4.01900e+00, 1.85000e+00, 3.47000e-01} 62: v (156x3): 62: v[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 3]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 4]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 5]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 6]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 7]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 8]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 9]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 10]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 11]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 12]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 13]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 14]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 15]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 16]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 17]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 18]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 19]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 20]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 21]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 22]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 23]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 24]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 25]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 26]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 27]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 28]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 29]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 30]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 31]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 32]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 33]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 34]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 35]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 36]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 37]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 38]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 39]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 40]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 41]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 42]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 43]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 44]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 45]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 46]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 47]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 48]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 49]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 50]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 51]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 52]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 53]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 54]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 55]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 56]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 57]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 58]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 59]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 60]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 61]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 62]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 63]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 64]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 65]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 66]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 67]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 68]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 69]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 70]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 71]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 72]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 73]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 74]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 75]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 76]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 77]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 78]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 79]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 80]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 81]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 82]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 83]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 84]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 85]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 86]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 87]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 88]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 89]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 90]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 91]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 92]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 93]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 94]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 95]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 96]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 97]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 98]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 99]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 100]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 101]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 102]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 103]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 104]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 105]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 106]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 107]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 108]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 109]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 110]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 111]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 112]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 113]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 114]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 115]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 116]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 117]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 118]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 119]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 120]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 121]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 122]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 123]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 124]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 125]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 126]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 127]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 128]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 129]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 130]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 131]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 132]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 133]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 134]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 135]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 136]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 137]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 138]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 139]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 140]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 141]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 142]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 143]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 144]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 145]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 146]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 147]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 148]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 149]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 150]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 151]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 152]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 153]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 154]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 155]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: Group statistics 62: T-Coupling : 156 (total 156 atoms) 62: Energy Mon. : 156 (total 156 atoms) 62: Acc. not used: 156 (total 156 atoms) 62: Freeze : 156 (total 156 atoms) 62: User1 : 156 (total 156 atoms) 62: User2 : 156 (total 156 atoms) 62: VCM : 156 (total 156 atoms) 62: Compressed X: 156 (total 156 atoms) 62: Or. Res. Fit: 156 (total 156 atoms) 62: QMMM : 156 (total 156 atoms) 62: [ OK ] DumpTest.WorksWithTpr (6 ms) 62: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: [ OK ] DumpTest.WorksWithTprAndMdpWriting (1 ms) 62: [----------] 2 tests from DumpTest (7 ms total) 62: 62: [----------] 3 tests from HelpwritingTest 62: [ RUN ] HelpwritingTest.ConvertTprWritesHelp 62: [ OK ] HelpwritingTest.ConvertTprWritesHelp (0 ms) 62: [ RUN ] HelpwritingTest.DumpWritesHelp 62: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) 62: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp 62: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) 62: [----------] 3 tests from HelpwritingTest (1 ms total) 62: 62: [----------] 7 tests from GmxMakeNdx 62: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups 62: 62: Reading structure file 62: Going to read 0 old index file(s) 62: Analysing residue names: 62: There are: 16 Protein residues 62: Analysing Protein... 62: 62: 0 System : 256 atoms 62: 1 Protein : 256 atoms 62: 2 Protein-H : 139 atoms 62: 3 C-alpha : 16 atoms 62: 4 Backbone : 48 atoms 62: 5 MainChain : 63 atoms 62: 6 MainChain+Cb : 78 atoms 62: 7 MainChain+H : 81 atoms 62: 8 SideChain : 175 atoms 62: 9 SideChain-H : 76 atoms 62: 62: nr : group '!': not 'name' nr name 'splitch' nr Enter: list groups 62: 'a': atom '&': and 'del' nr 'splitres' nr 'l': list residues 62: 't': atom type '|': or 'keep' nr 'splitat' nr 'h': help 62: 'r': residue 'res' nr 'chain' char 62: "name": group 'case': case sensitive 'q': save and quit 62: 'ri': residue index 62: 62: > 62: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (2 ms) 62: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 62: Going to read 1 old index file(s) 62: Deducing 22 atoms in the system from indices in the index file 62: 62: 0 System : 22 atoms 62: 1 Protein : 22 atoms 62: 2 Protein-H : 10 atoms 62: 3 C-alpha : 1 atoms 62: 4 Backbone : 5 atoms 62: 5 MainChain : 7 atoms 62: 6 MainChain+Cb : 8 atoms 62: 7 MainChain+H : 9 atoms 62: 8 SideChain : 13 atoms 62: 9 SideChain-H : 3 atoms 62: 10 CA : 1 atoms 62: 11 C_&_r_1 : 1 atoms 62: 12 C_&_r_2 : 1 atoms 62: 13 N_&_r_2 : 1 atoms 62: 14 N_&_r_3 : 1 atoms 62: 62: nr : group '!': not 'name' nr name 'splitch' nr Enter: list groups 62: 'a': atom '&': and 'del' nr 'splitres' nr 'l': list residues 62: 't': atom type '|': or 'keep' nr 'splitat' nr 'h': help 62: 'r': residue 'res' nr 'chain' char 62: "name": group 'case': case sensitive 'q': save and quit 62: 'ri': residue index 62: 62: > 62: Copied index group 1 'Protein' 62: Copied index group 2 'Protein-H' 62: Merged two groups with OR: 22 10 -> 22 62: 62: > 62: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) 62: [ RUN ] GmxMakeNdx.HandlesNotProtein 62: Going to read 1 old index file(s) 62: Deducing 6 atoms in the system from indices in the index file 62: 62: 0 System : 6 atoms 62: 62: nr : group '!': not 'name' nr name 'splitch' nr Enter: list groups 62: 'a': atom '&': and 'del' nr 'splitres' nr 'l': list residues 62: 't': atom type '|': or 'keep' nr 'splitat' nr 'h': help 62: 'r': residue 'res' nr 'chain' char 62: "name": group 'case': case sensitive 'q': save and quit 62: 'ri': residue index 62: 62: > 62: [ OK ] GmxMakeNdx.HandlesNotProtein (1 ms) 62: [ RUN ] GmxMakeNdx.HandlesEmptyIndexResult 62: Going to read 1 old index file(s) 62: Deducing 22 atoms in the system from indices in the index file 62: 62: 0 System : 22 atoms 62: 1 Protein : 22 atoms 62: 2 Protein-H : 10 atoms 62: 3 C-alpha : 1 atoms 62: 4 Backbone : 5 atoms 62: 5 MainChain : 7 atoms 62: 6 MainChain+Cb : 8 atoms 62: 7 MainChain+H : 9 atoms 62: 8 SideChain : 13 atoms 62: 9 SideChain-H : 3 atoms 62: 10 CA : 1 atoms 62: 11 C_&_r_1 : 1 atoms 62: 12 C_&_r_2 : 1 atoms 62: 13 N_&_r_2 : 1 atoms 62: 14 N_&_r_3 : 1 atoms 62: 62: nr : group '!': not 'name' nr name 'splitch' nr Enter: list groups 62: 'a': atom '&': and 'del' nr 'splitres' nr 'l': list residues 62: 't': atom type '|': or 'keep' nr 'splitat' nr 'h': help 62: 'r': residue 'res' nr 'chain' char 62: "name": group 'case': case sensitive 'q': save and quit 62: 'ri': residue index 62: 62: > 62: Copied index group 4 'Backbone' 62: Copied index group 8 'SideChain' 62: Merged two groups with AND: 5 13 -> 0 62: Group is empty 62: 62: > 62: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (0 ms) 62: [ RUN ] GmxMakeNdx.HandlesEmptyIndexFile 62: Going to read 1 old index file(s) 62: Deducing 6 atoms in the system from indices in the index file 62: 62: 0 System : 6 atoms 62: 62: nr : group '!': not 'name' nr name 'splitch' nr Enter: list groups 62: 'a': atom '&': and 'del' nr 'splitres' nr 'l': list residues 62: 't': atom type '|': or 'keep' nr 'splitat' nr 'h': help 62: 'r': residue 'res' nr 'chain' char 62: "name": group 'case': case sensitive 'q': save and quit 62: 'ri': residue index 62: 62: > 62: Removed group 0 'System' 62: 62: > 62: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (0 ms) 62: [ RUN ] GmxMakeNdx.Splitres 62: 62: Reading structure file 62: Going to read 0 old index file(s) 62: Analysing residue names: 62: There are: 2 Water residues 62: 62: 0 System : 6 atoms 62: 1 Water : 6 atoms 62: 2 SOL : 6 atoms 62: 62: nr : group '!': not 'name' nr name 'splitch' nr Enter: list groups 62: 'a': atom '&': and 'del' nr 'splitres' nr 'l': list residues 62: 't': atom type '|': or 'keep' nr 'splitat' nr 'h': help 62: 'r': residue 'res' nr 'chain' char 62: "name": group 'case': case sensitive 'q': save and quit 62: 'ri': residue index 62: 62: > 62: Splitting group 1 'Water' into residues 62: 62: > 62: [ OK ] GmxMakeNdx.Splitres (1 ms) 62: [ RUN ] GmxMakeNdx.Splitat 62: 62: Reading structure file 62: Going to read 0 old index file(s) 62: Analysing residue names: 62: There are: 2 Water residues 62: 62: 0 System : 6 atoms 62: 1 Water : 6 atoms 62: 2 SOL : 6 atoms 62: 62: nr : group '!': not 'name' nr name 'splitch' nr Enter: list groups 62: 'a': atom '&': and 'del' nr 'splitres' nr 'l': list residues 62: 't': atom type '|': or 'keep' nr 'splitat' nr 'h': help 62: 'r': residue 'res' nr 'chain' char 62: "name": group 'case': case sensitive 'q': save and quit 62: 'ri': residue index 62: 62: > 62: Splitting group 1 'Water' into atoms 62: 62: > 62: [ OK ] GmxMakeNdx.Splitat (1 ms) 62: [----------] 7 tests from GmxMakeNdx (8 ms total) 62: 62: [----------] 4 tests from ReportMethodsTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file lysozyme.top, line 1465]: 62: System has non-zero total charge: 2.000000 62: Total charge should normally be an integer. See 62: https://manual.gromacs.org/current/user-guide/floating-point.html 62: for discussion on how close it should be to an integer. 62: 62: 62: 62: Number of degrees of freedom in T-Coupling group rest is 465.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.mdp]: 62: NVE simulation with an initial temperature of zero: will use a Verlet 62: buffer of 10%. Check your energy drift! 62: 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 4 NOTEs 62: Setting the LD random seed to -68158993 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: 62: Generated 330891 of the 330891 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 62: 62: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 62: Analysing residue names: 62: There are: 10 Protein residues 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data 62: [ RUN ] ReportMethodsTest.WritesCorrectHeadersFormated 62: [ OK ] ReportMethodsTest.WritesCorrectHeadersFormated (0 ms) 62: [ RUN ] ReportMethodsTest.WritesCorrectHeadersUnformatted 62: [ OK ] ReportMethodsTest.WritesCorrectHeadersUnformatted (0 ms) 62: [ RUN ] ReportMethodsTest.WritesCorrectInformation 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: [ OK ] ReportMethodsTest.WritesCorrectInformation (0 ms) 62: [ RUN ] ReportMethodsTest.ToolEndToEndTest 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: section: Methods 62: subsection: Simulation system 62: A system of 1 molecules (156 atoms) was simulated. 62: 62: subsection: Simulation settings 62: A total of 0 ns were simulated with a time step of 1 fs. 62: Neighbor searching was performed every 10 steps. 62: The Cut-off algorithm was used for electrostatic interactions. 62: with a cut-off of 1 nm. 62: A single cut-off of 1.1 nm was used for Van der Waals interactions. 62: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) 62: [----------] 4 tests from ReportMethodsTest (1 ms total) 62: 62: [----------] 4 tests from ConvertTprTest 62: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_lysozyme.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file lysozyme.top, line 1465]: 62: System has non-zero total charge: 2.000000 62: Total charge should normally be an integer. See 62: https://manual.gromacs.org/current/user-guide/floating-point.html 62: for discussion on how close it should be to an integer. 62: 62: 62: 62: Number of degrees of freedom in T-Coupling group rest is 465.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_lysozyme.mdp]: 62: NVE simulation with an initial temperature of zero: will use a Verlet 62: buffer of 10%. Check your energy drift! 62: 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_lysozyme.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Setting the LD random seed to -371327493 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: 62: Generated 330891 of the 330891 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 62: 62: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 62: Analysing residue names: 62: There are: 10 Protein residues 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data 62: Input file: 62: Run start step 0 62: Run start time 0 ps 62: Step to be made during run 0 62: Runtime for the run 0 ps 62: Run end step 0 62: Run end time 0 ps 62: 62: Extending remaining runtime by 100 ps 62: 62: Output file: 62: Run start step 0 62: Run start time 0 ps 62: Step to be made during run 100000 62: Runtime for the run 100 ps 62: Run end step 100000 62: Run end time 100 ps 62: 62: Input file: 62: Run start step 0 62: Run start time 0 ps 62: Step to be made during run 100000 62: Runtime for the run 100 ps 62: Run end step 100000 62: Run end time 100 ps 62: 62: Extending remaining runtime by 100 ps 62: 62: Output file: 62: Run start step 0 62: Run start time 0 ps 62: Step to be made during run 200000 62: Runtime for the run 200 ps 62: Run end step 200000 62: Run end time 200 ps 62: 62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (240 ms) 62: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file lysozyme.top, line 1465]: 62: System has non-zero total charge: 2.000000 62: Total charge should normally be an integer. See 62: https://manual.gromacs.org/current/user-guide/floating-point.html 62: for discussion on how close it should be to an integer. 62: 62: 62: 62: Number of degrees of freedom in T-Coupling group rest is 465.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: 62: NVE simulation with an initial temperature of zero: will use a Verlet 62: buffer of 10%. Check your energy drift! 62: 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Setting the LD random seed to -67150849 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: 62: Generated 330891 of the 330891 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 62: 62: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 62: Analysing residue names: 62: There are: 10 Protein residues 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data 62: Input file: 62: Run start step 0 62: Run start time 0 ps 62: Step to be made during run 0 62: Runtime for the run 0 ps 62: Run end step 0 62: Run end time 0 ps 62: 62: Extending remaining runtime to 100 ps 62: 62: Output file: 62: Run start step 0 62: Run start time 0 ps 62: Step to be made during run 100000 62: Runtime for the run 100 ps 62: Run end step 100000 62: Run end time 100 ps 62: 62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (237 ms) 62: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file lysozyme.top, line 1465]: 62: System has non-zero total charge: 2.000000 62: Total charge should normally be an integer. See 62: https://manual.gromacs.org/current/user-guide/floating-point.html 62: for discussion on how close it should be to an integer. 62: 62: 62: 62: Number of degrees of freedom in T-Coupling group rest is 465.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: 62: NVE simulation with an initial temperature of zero: will use a Verlet 62: buffer of 10%. Check your energy drift! 62: 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Setting nsteps to 102 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Setting the LD random seed to -335618251 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: 62: Generated 330891 of the 330891 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 62: 62: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 62: Analysing residue names: 62: There are: 10 Protein residues 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data 62: Input file: 62: Run start step 0 62: Run start time 0 ps 62: Step to be made during run 0 62: Runtime for the run 0 ps 62: Run end step 0 62: Run end time 0 ps 62: 62: 62: Output file: 62: Run start step 0 62: Run start time 0 ps 62: Step to be made during run 102 62: Runtime for the run 0.102 ps 62: Run end step 102 62: Run end time 0.102 ps 62: 62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (240 ms) 62: [ RUN ] ConvertTprTest.generateVelocitiesTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file lysozyme.top, line 1465]: 62: System has non-zero total charge: 2.000000 62: Total charge should normally be an integer. See 62: https://manual.gromacs.org/current/user-guide/floating-point.html 62: for discussion on how close it should be to an integer. 62: 62: 62: 62: Number of degrees of freedom in T-Coupling group rest is 465.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: 62: NVE simulation with an initial temperature of zero: will use a Verlet 62: buffer of 10%. Check your energy drift! 62: 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Setting the LD random seed to -406988465 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: 62: Generated 330891 of the 330891 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 62: 62: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 62: Analysing residue names: 62: There are: 10 Protein residues 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data 62: [ OK ] ConvertTprTest.generateVelocitiesTest (242 ms) 62: [----------] 4 tests from ConvertTprTest (960 ms total) 62: 62: [----------] 1 test from ConvertTprNoVelocityTest 62: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file lysozyme.top, line 1465]: 62: System has non-zero total charge: 2.000000 62: Total charge should normally be an integer. See 62: https://manual.gromacs.org/current/user-guide/floating-point.html 62: for discussion on how close it should be to an integer. 62: 62: 62: 62: 62: NOTE 3 [file lysozyme.top, line 1465]: 62: Zero-step energy minimization will alter the coordinates before 62: calculating the energy. If you just want the energy of a single point, 62: try zero-step MD (with unconstrained_start = yes). To do multiple 62: single-point energy evaluations of different configurations of the same 62: topology, use mdrun -rerun. 62: 62: Number of degrees of freedom in T-Coupling group rest is 465.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Setting the LD random seed to -168298977 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: 62: Generated 330891 of the 330891 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 62: Analysing residue names: 62: There are: 10 Protein residues 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data 62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (242 ms) 62: [----------] 1 test from ConvertTprNoVelocityTest (242 ms total) 62: 62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: trr version: GMX_trn_file (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (1 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 62: Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 62: Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 62: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 62: Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (1 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 62: Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 62: Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 62: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 62: Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (1 ms) 62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (7 ms total) 62: 62: [----------] 30 tests from Works/TrjconvDumpTest 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 62: Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 62: Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 62: Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 62: Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 62: Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_30 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_30 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 62: Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 62: Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 62: Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 62: Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 62: Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 62: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 62: Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 62: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 62: Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 62: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 62: Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 62: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 62: Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 62: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 62: Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_999999_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) 62: [----------] 30 tests from Works/TrjconvDumpTest (16 ms total) 62: 62: [----------] Global test environment tear-down 62: [==========] 63 tests from 8 test suites ran. (1730 ms total) 62: [ PASSED ] 63 tests. 62/92 Test #62: ToolUnitTests ............................. Passed 1.74 sec test 63 Start 63: ToolWithLeaksUnitTests 63: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/tool-test-with-leaks "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/ToolWithLeaksUnitTests.xml" 63: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests 63: Test timeout computed to be: 1920 63: [==========] Running 2 tests from 2 test suites. 63: [----------] Global test environment set-up. 63: [----------] 1 test from ConvertTprTest 63: [ RUN ] ConvertTprTest.selectIndexTest 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_lysozyme.mdp]: 63: For a correct single-point energy evaluation with nsteps = 0, use 63: continuation = yes to avoid constraining the input coordinates. 63: 63: Generating 1-4 interactions: fudge = 0.5 63: 63: NOTE 2 [file lysozyme.top, line 1465]: 63: System has non-zero total charge: 2.000000 63: Total charge should normally be an integer. See 63: https://manual.gromacs.org/current/user-guide/floating-point.html 63: for discussion on how close it should be to an integer. 63: 63: 63: 63: Number of degrees of freedom in T-Coupling group rest is 465.00 63: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 63: 63: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_lysozyme.mdp]: 63: NVE simulation with an initial temperature of zero: will use a Verlet 63: buffer of 10%. Check your energy drift! 63: 63: 63: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_lysozyme.mdp]: 63: You are using a plain Coulomb cut-off, which might produce artifacts. 63: You might want to consider using PME electrostatics. 63: 63: 63: 63: There were 4 NOTEs 63: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 63: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 63: Group 0 ( System) has 156 elements 63: Group 1 ( Protein) has 156 elements 63: Group 2 ( Protein-H) has 75 elements 63: Group 3 ( C-alpha) has 10 elements 63: Group 4 ( Backbone) has 30 elements 63: Group 5 ( MainChain) has 40 elements 63: Group 6 ( MainChain+Cb) has 49 elements 63: Group 7 ( MainChain+H) has 52 elements 63: Group 8 ( SideChain) has 104 elements 63: Group 9 ( SideChain-H) has 35 elements 63: Select a group: Will write subset Protein-H of original tpx containing 75 atoms 63: Reduced ilist BONDS from 156 to 75 entries 63: Reduced ilist ANGLES from 281 to 98 entries 63: Reduced ilist PDIHS from 29 to 12 entries 63: Reduced ilist RBDIHS from 313 to 89 entries 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 63: Setting the LD random seed to -153157913 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: 63: Generated 330891 of the 330891 1-4 parameter combinations 63: 63: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 63: 63: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 63: Analysing residue names: 63: There are: 10 Protein residues 63: Analysing Protein... 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' 63: [ OK ] ConvertTprTest.selectIndexTest (249 ms) 63: [----------] 1 test from ConvertTprTest (249 ms total) 63: 63: [----------] 1 test from ConvertTprNoVelocityTest 63: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_lysozyme.mdp]: 63: For a correct single-point energy evaluation with nsteps = 0, use 63: continuation = yes to avoid constraining the input coordinates. 63: 63: Generating 1-4 interactions: fudge = 0.5 63: 63: NOTE 2 [file lysozyme.top, line 1465]: 63: System has non-zero total charge: 2.000000 63: Total charge should normally be an integer. See 63: https://manual.gromacs.org/current/user-guide/floating-point.html 63: for discussion on how close it should be to an integer. 63: 63: 63: 63: 63: NOTE 3 [file lysozyme.top, line 1465]: 63: Zero-step energy minimization will alter the coordinates before 63: calculating the energy. If you just want the energy of a single point, 63: try zero-step MD (with unconstrained_start = yes). To do multiple 63: single-point energy evaluations of different configurations of the same 63: topology, use mdrun -rerun. 63: 63: Number of degrees of freedom in T-Coupling group rest is 465.00 63: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 63: 63: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_lysozyme.mdp]: 63: You are using a plain Coulomb cut-off, which might produce artifacts. 63: You might want to consider using PME electrostatics. 63: 63: 63: 63: There were 4 NOTEs 63: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 63: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 63: Group 0 ( System) has 156 elements 63: Group 1 ( Protein) has 156 elements 63: Group 2 ( Protein-H) has 75 elements 63: Group 3 ( C-alpha) has 10 elements 63: Group 4 ( Backbone) has 30 elements 63: Group 5 ( MainChain) has 40 elements 63: Group 6 ( MainChain+Cb) has 49 elements 63: Group 7 ( MainChain+H) has 52 elements 63: Group 8 ( SideChain) has 104 elements 63: Group 9 ( SideChain-H) has 35 elements 63: Select a group: Will write subset Protein-H of original tpx containing 75 atoms 63: Reduced ilist BONDS from 156 to 75 entries 63: Reduced ilist ANGLES from 281 to 98 entries 63: Reduced ilist PDIHS from 29 to 12 entries 63: Reduced ilist RBDIHS from 313 to 89 entries 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 63: Setting the LD random seed to -16798209 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: 63: Generated 330891 of the 330891 1-4 parameter combinations 63: 63: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 63: Analysing residue names: 63: There are: 10 Protein residues 63: Analysing Protein... 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' 63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (228 ms) 63: [----------] 1 test from ConvertTprNoVelocityTest (228 ms total) 63: 63: [----------] Global test environment tear-down 63: [==========] 2 tests from 2 test suites ran. (477 ms total) 63: [ PASSED ] 2 tests. 63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.49 sec test 64 Start 64: FileIOTests 64: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/fileio-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/FileIOTests.xml" 64: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests 64: Test timeout computed to be: 30 64: [==========] Running 421 tests from 17 test suites. 64: [----------] Global test environment set-up. 64: [----------] 4 tests from Checkpoint 64: [ RUN ] Checkpoint.ReadingThrowsWhenValueNotPresent 64: [ OK ] Checkpoint.ReadingThrowsWhenValueNotPresent (0 ms) 64: [ RUN ] Checkpoint.ReadingDoesNotThrowWhenValuePresent 64: [ OK ] Checkpoint.ReadingDoesNotThrowWhenValuePresent (0 ms) 64: [ RUN ] Checkpoint.KvtRoundTripInt64 64: [ OK ] Checkpoint.KvtRoundTripInt64 (0 ms) 64: [ RUN ] Checkpoint.KvtRoundTripReal 64: [ OK ] Checkpoint.KvtRoundTripReal (0 ms) 64: [----------] 4 tests from Checkpoint (0 ms total) 64: 64: [----------] 1 test from StructureIOTest 64: [ RUN ] StructureIOTest.ReadTpsConfRetainsChainids 64: [ OK ] StructureIOTest.ReadTpsConfRetainsChainids (0 ms) 64: [----------] 1 test from StructureIOTest (0 ms total) 64: 64: [----------] 2 tests from FileMD5Test 64: [ RUN ] FileMD5Test.CanComputeMD5 64: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) 64: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 64: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) 64: [----------] 2 tests from FileMD5Test (1 ms total) 64: 64: [----------] 4 tests from FileTypeTest 64: [ RUN ] FileTypeTest.CorrectValueForEmptyString 64: [ OK ] FileTypeTest.CorrectValueForEmptyString (0 ms) 64: [ RUN ] FileTypeTest.CorrectValueForNoExtension 64: [ OK ] FileTypeTest.CorrectValueForNoExtension (0 ms) 64: [ RUN ] FileTypeTest.CorrectValueForEmptyExtension 64: [ OK ] FileTypeTest.CorrectValueForEmptyExtension (0 ms) 64: [ RUN ] FileTypeTest.CorrectValueForLongExtensionWithStrangeCharacters 64: [ OK ] FileTypeTest.CorrectValueForLongExtensionWithStrangeCharacters (0 ms) 64: [----------] 4 tests from FileTypeTest (0 ms total) 64: 64: [----------] 4 tests from ColorMapTest 64: [ RUN ] ColorMapTest.CanReadFromFile 64: [ OK ] ColorMapTest.CanReadFromFile (0 ms) 64: [ RUN ] ColorMapTest.CanWriteToFile 64: [ OK ] ColorMapTest.CanWriteToFile (0 ms) 64: [ RUN ] ColorMapTest.RoundTrip 64: [ OK ] ColorMapTest.RoundTrip (0 ms) 64: [ RUN ] ColorMapTest.SearchWorks 64: [ OK ] ColorMapTest.SearchWorks (0 ms) 64: [----------] 4 tests from ColorMapTest (0 ms total) 64: 64: [----------] 4 tests from MatioTest 64: [ RUN ] MatioTest.CanWriteToFile 64: 33% 66%100%[ OK ] MatioTest.CanWriteToFile (0 ms) 64: [ RUN ] MatioTest.CanConvertToExistingRealMatrix 64: Converted a 4x3 matrix with 4 levels to reals 64: [ OK ] MatioTest.CanConvertToExistingRealMatrix (0 ms) 64: [ RUN ] MatioTest.CanConvertToNewRealMatrix 64: Converted a 4x3 matrix with 4 levels to reals 64: [ OK ] MatioTest.CanConvertToNewRealMatrix (0 ms) 64: [ RUN ] MatioTest.CanReadSingleMatrixAfterWriting 64: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (2 ms) 64: [----------] 4 tests from MatioTest (2 ms total) 64: 64: [----------] 3 tests from MrcSerializer 64: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet 64: [ OK ] MrcSerializer.DefaultHeaderValuesAreSet (0 ms) 64: [ RUN ] MrcSerializer.DefaultHeaderHasRightSerialSize 64: [ OK ] MrcSerializer.DefaultHeaderHasRightSerialSize (0 ms) 64: [ RUN ] MrcSerializer.DefaultHeaderIdenticalAfterRoundTrip 64: [ OK ] MrcSerializer.DefaultHeaderIdenticalAfterRoundTrip (0 ms) 64: [----------] 3 tests from MrcSerializer (0 ms total) 64: 64: [----------] 4 tests from MrcDensityMap 64: [ RUN ] MrcDensityMap.RoundTripIsIdempotent 64: [ OK ] MrcDensityMap.RoundTripIsIdempotent (0 ms) 64: [ RUN ] MrcDensityMap.ThrowsFileIOErrorWhenFileNotPresent 64: [ OK ] MrcDensityMap.ThrowsFileIOErrorWhenFileNotPresent (0 ms) 64: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 64: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 64: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile 64: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) 64: [----------] 4 tests from MrcDensityMap (1 ms total) 64: 64: [----------] 8 tests from MrcDensityMapHeaderTest 64: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader 64: [ OK ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader (0 ms) 64: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsCorrect 64: [ OK ] MrcDensityMapHeaderTest.DataSizeIsCorrect (0 ms) 64: [ RUN ] MrcDensityMapHeaderTest.DataSizeThrowsWhenInvalid 64: [ OK ] MrcDensityMapHeaderTest.DataSizeThrowsWhenInvalid (0 ms) 64: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformNoOriginGiven 64: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformNoOriginGiven (0 ms) 64: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithOriginDefined 64: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithOriginDefined (0 ms) 64: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithStartValues 64: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithStartValues (0 ms) 64: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectExtents 64: [ OK ] MrcDensityMapHeaderTest.GetsCorrectExtents (0 ms) 64: [ RUN ] MrcDensityMapHeaderTest.IsSane 64: [ OK ] MrcDensityMapHeaderTest.IsSane (0 ms) 64: [----------] 8 tests from MrcDensityMapHeaderTest (0 ms total) 64: 64: [----------] 10 tests from ReadTest 64: [ RUN ] ReadTest.get_eint_ReadsInteger 64: [ OK ] ReadTest.get_eint_ReadsInteger (0 ms) 64: [ RUN ] ReadTest.get_eint_WarnsAboutFloat 64: 64: ERROR 1 [file unknown]: 64: Right hand side '0.8' for parameter 'test' in parameter file is not an 64: integer value 64: 64: 64: [ OK ] ReadTest.get_eint_WarnsAboutFloat (0 ms) 64: [ RUN ] ReadTest.get_eint_WarnsAboutString 64: 64: ERROR 1 [file unknown]: 64: Right hand side 'hello' for parameter 'test' in parameter file is not an 64: integer value 64: 64: 64: [ OK ] ReadTest.get_eint_WarnsAboutString (0 ms) 64: [ RUN ] ReadTest.get_eint64_ReadsInteger 64: [ OK ] ReadTest.get_eint64_ReadsInteger (0 ms) 64: [ RUN ] ReadTest.get_eint64_WarnsAboutFloat 64: 64: ERROR 1 [file unknown]: 64: Right hand side '0.8' for parameter 'test' in parameter file is not an 64: integer value 64: 64: 64: [ OK ] ReadTest.get_eint64_WarnsAboutFloat (0 ms) 64: [ RUN ] ReadTest.get_eint64_WarnsAboutString 64: 64: ERROR 1 [file unknown]: 64: Right hand side 'hello' for parameter 'test' in parameter file is not an 64: integer value 64: 64: 64: [ OK ] ReadTest.get_eint64_WarnsAboutString (0 ms) 64: [ RUN ] ReadTest.get_ereal_ReadsInteger 64: [ OK ] ReadTest.get_ereal_ReadsInteger (0 ms) 64: [ RUN ] ReadTest.get_ereal_ReadsFloat 64: [ OK ] ReadTest.get_ereal_ReadsFloat (0 ms) 64: [ RUN ] ReadTest.get_ereal_WarnsAboutString 64: 64: ERROR 1 [file unknown]: 64: Right hand side 'hello' for parameter 'test' in parameter file is not a 64: real value 64: 64: 64: [ OK ] ReadTest.get_ereal_WarnsAboutString (0 ms) 64: [ RUN ] ReadTest.setStringEntry_ReturnsCorrectString 64: [ OK ] ReadTest.setStringEntry_ReturnsCorrectString (0 ms) 64: [----------] 10 tests from ReadTest (0 ms total) 64: 64: [----------] 3 tests from TimeControlTest 64: [ RUN ] TimeControlTest.UnSetHasNoValue 64: [ OK ] TimeControlTest.UnSetHasNoValue (0 ms) 64: [ RUN ] TimeControlTest.CanSetValue 64: [ OK ] TimeControlTest.CanSetValue (0 ms) 64: [ RUN ] TimeControlTest.CanUnsetValueAgain 64: [ OK ] TimeControlTest.CanUnsetValueAgain (0 ms) 64: [----------] 3 tests from TimeControlTest (0 ms total) 64: 64: [----------] 1 test from FileIOXdrSerializerTest 64: [ RUN ] FileIOXdrSerializerTest.SizeIsCorrect 64: [ OK ] FileIOXdrSerializerTest.SizeIsCorrect (0 ms) 64: [----------] 1 test from FileIOXdrSerializerTest (0 ms total) 64: 64: [----------] 1 test from TngTest 64: [ RUN ] TngTest.CloseBeforeOpenIsNotFatal 64: [ OK ] TngTest.CloseBeforeOpenIsNotFatal (0 ms) 64: [----------] 1 test from TngTest (0 ms total) 64: 64: [----------] 4 tests from XvgioTest 64: [ RUN ] XvgioTest.readXvgIntWorks 64: [ OK ] XvgioTest.readXvgIntWorks (0 ms) 64: [ RUN ] XvgioTest.readXvgRealWorks 64: [ OK ] XvgioTest.readXvgRealWorks (0 ms) 64: [ RUN ] XvgioTest.readXvgIgnoreCommentLineWorks 64: [ OK ] XvgioTest.readXvgIgnoreCommentLineWorks (0 ms) 64: [ RUN ] XvgioTest.readXvgDeprecatedWorks 64: [ OK ] XvgioTest.readXvgDeprecatedWorks (0 ms) 64: [----------] 4 tests from XvgioTest (0 ms total) 64: 64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (0 ms) 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (0 ms) 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) 64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (2 ms total) 64: 64: [----------] 360 tests from FileTypeMatch/FileTypeTest 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/1 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/1 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/2 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/2 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/3 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/3 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/4 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/4 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/5 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/5 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/6 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/6 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/7 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/7 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/8 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/8 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/9 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/9 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/10 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/10 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/11 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/11 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/12 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/12 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/13 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/13 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/14 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/14 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/15 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/15 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/16 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/16 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/17 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/17 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/18 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/18 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/19 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/19 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/20 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/20 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/21 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/21 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/22 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/22 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/23 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/23 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/24 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/24 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/25 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/25 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/26 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/26 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/27 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/27 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/28 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/28 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/29 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/29 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/30 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/30 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/31 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/31 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/32 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/32 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/33 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/33 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/34 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/34 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/35 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/35 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/36 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/36 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/37 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/37 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/38 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/38 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/39 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/39 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/40 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/40 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/41 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/41 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/42 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/42 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/43 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/43 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/44 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/44 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/45 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/45 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/46 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/46 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/47 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/47 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/48 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/48 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/49 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/49 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/50 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/50 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/51 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/51 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/52 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/52 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/53 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/53 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/54 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/54 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/55 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/55 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/56 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/56 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/57 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/57 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/58 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/58 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/59 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/59 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/60 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/60 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/61 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/61 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/62 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/62 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/63 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/63 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/64 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/64 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/65 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/65 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/66 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/66 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/67 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/67 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/68 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/68 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/69 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/69 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/70 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/70 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/71 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/71 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/72 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/72 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/73 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/73 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/74 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/74 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/75 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/75 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/76 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/76 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/77 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/77 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/78 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/78 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/79 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/79 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/80 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/80 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/81 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/81 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/82 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/82 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/83 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/83 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/84 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/84 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/85 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/85 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/86 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/86 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/87 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/87 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/88 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/88 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/89 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/89 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/90 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/90 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/91 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/91 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/92 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/92 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/93 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/93 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/94 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/94 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/95 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/95 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/96 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/96 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/97 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/97 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/98 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/98 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/99 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/99 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/100 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/100 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/101 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/101 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/102 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/102 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/103 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/103 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/104 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/104 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/105 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/105 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/106 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/106 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/107 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/107 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/108 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/108 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/109 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/109 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/110 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/110 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/111 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/111 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/112 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/112 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/113 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/113 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/114 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/114 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/115 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/115 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/116 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/116 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/117 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/117 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/118 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/118 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/119 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/119 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/120 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/120 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/121 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/121 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/122 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/122 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/123 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/123 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/124 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/124 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/125 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/125 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/126 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/126 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/127 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/127 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/128 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/128 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/129 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/129 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/130 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/130 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/131 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/131 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/132 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/132 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/133 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/133 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/134 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/134 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/135 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/135 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/136 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/136 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/137 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/137 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/138 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/138 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/139 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/139 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/140 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/140 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/141 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/141 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/142 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/142 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/143 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/143 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/144 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/144 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/145 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/145 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/146 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/146 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/147 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/147 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/148 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/148 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/149 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/149 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/150 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/150 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/151 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/151 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/152 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/152 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/153 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/153 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/154 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/154 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/155 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/155 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/156 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/156 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/157 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/157 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/158 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/158 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/159 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/159 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/160 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/160 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/161 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/161 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/162 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/162 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/163 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/163 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/164 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/164 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/165 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/165 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/166 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/166 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/167 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/167 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/168 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/168 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/169 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/169 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/170 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/170 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/171 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/171 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/172 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/172 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/173 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/173 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/174 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/174 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/175 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/175 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/176 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/176 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/177 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/177 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/178 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/178 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/179 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/179 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/0 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/0 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/1 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/1 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/2 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/2 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/3 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/3 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/4 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/4 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/5 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/5 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/6 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/6 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/7 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/7 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/8 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/8 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/9 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/9 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/10 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/10 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/11 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/11 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/12 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/12 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/13 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/13 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/14 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/14 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/15 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/15 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/16 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/16 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/17 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/17 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/18 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/18 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/19 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/19 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/20 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/20 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/21 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/21 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/22 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/22 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/23 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/23 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/24 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/24 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/25 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/25 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/26 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/26 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/27 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/27 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/28 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/28 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/29 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/29 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/30 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/30 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/31 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/31 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/32 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/32 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/33 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/33 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/34 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/34 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/35 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/35 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/36 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/36 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/37 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/37 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/38 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/38 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/39 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/39 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/40 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/40 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/41 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/41 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/42 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/42 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/43 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/43 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/44 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/44 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/45 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/45 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/46 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/46 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/47 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/47 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/48 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/48 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/49 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/49 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/50 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/50 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/51 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/51 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/52 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/52 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/53 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/53 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/54 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/54 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/55 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/55 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/56 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/56 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/57 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/57 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/58 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/58 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/59 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/59 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/60 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/60 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/61 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/61 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/62 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/62 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/63 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/63 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/64 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/64 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/65 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/65 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/66 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/66 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/67 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/67 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/68 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/68 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/69 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/69 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/70 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/70 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/71 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/71 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/72 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/72 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/73 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/73 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/74 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/74 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/75 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/75 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/76 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/76 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/77 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/77 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/78 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/78 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/79 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/79 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/80 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/80 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/81 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/81 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/82 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/82 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/83 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/83 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/84 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/84 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/85 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/85 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/86 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/86 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/87 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/87 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/88 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/88 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/89 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/89 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/90 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/90 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/91 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/91 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/92 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/92 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/93 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/93 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/94 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/94 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/95 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/95 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/96 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/96 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/97 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/97 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/98 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/98 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/99 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/99 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/100 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/100 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/101 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/101 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/102 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/102 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/103 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/103 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/104 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/104 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/105 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/105 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/106 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/106 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/107 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/107 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/108 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/108 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/109 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/109 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/110 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/110 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/111 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/111 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/112 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/112 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/113 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/113 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/114 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/114 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/115 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/115 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/116 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/116 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/117 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/117 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/118 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/118 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/119 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/119 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/120 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/120 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/121 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/121 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/122 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/122 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/123 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/123 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/124 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/124 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/125 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/125 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/126 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/126 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/127 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/127 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/128 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/128 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/129 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/129 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/130 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/130 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/131 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/131 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/132 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/132 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/133 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/133 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/134 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/134 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/135 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/135 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/136 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/136 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/137 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/137 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/138 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/138 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/139 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/139 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/140 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/140 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/141 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/141 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/142 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/142 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/143 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/143 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/144 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/144 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/145 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/145 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/146 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/146 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/147 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/147 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/148 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/148 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/149 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/149 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/150 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/150 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/151 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/151 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/152 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/152 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/153 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/153 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/154 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/154 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/155 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/155 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/156 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/156 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/157 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/157 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/158 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/158 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/159 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/159 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/160 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/160 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/161 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/161 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/162 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/162 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/163 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/163 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/164 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/164 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/165 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/165 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/166 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/166 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/167 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/167 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/168 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/168 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/169 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/169 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/170 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/170 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/171 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/171 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/172 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/172 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/173 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/173 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/174 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/174 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/175 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/175 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/176 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/176 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/177 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/177 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) 64: [----------] 360 tests from FileTypeMatch/FileTypeTest (2 ms total) 64: 64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (0 ms) 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (0 ms) 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) 64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (1 ms total) 64: 64: [----------] Global test environment tear-down 64: [==========] 421 tests from 17 test suites ran. (13 ms total) 64: [ PASSED ] 421 tests. 64/92 Test #64: FileIOTests ............................... Passed 0.03 sec test 65 Start 65: SelectionUnitTests 65: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/selection-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/SelectionUnitTests.xml" 65: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests 65: Test timeout computed to be: 30 65: [==========] Running 201 tests from 11 test suites. 65: [----------] Global test environment set-up. 65: [----------] 1 test from IndexGroupTest 65: [ RUN ] IndexGroupTest.RemovesDuplicates 65: [ OK ] IndexGroupTest.RemovesDuplicates (0 ms) 65: [----------] 1 test from IndexGroupTest (0 ms total) 65: 65: [----------] 15 tests from IndexBlockTest 65: [ RUN ] IndexBlockTest.CreatesUnknownBlock 65: [ OK ] IndexBlockTest.CreatesUnknownBlock (0 ms) 65: [ RUN ] IndexBlockTest.CreatesAtomBlock 65: [ OK ] IndexBlockTest.CreatesAtomBlock (0 ms) 65: [ RUN ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology 65: [ OK ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology (0 ms) 65: [ RUN ] IndexBlockTest.CreatesResidueBlocksForComplexTopology 65: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (0 ms) 65: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology 65: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology (0 ms) 65: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology 65: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology (0 ms) 65: [ RUN ] IndexBlockTest.CreatesSingleBlock 65: [ OK ] IndexBlockTest.CreatesSingleBlock (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksPositive 65: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksPositive (0 ms) 65: [ RUN ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive 65: [ OK ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksNegative 65: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksNegative (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForCompleteElementsTrivial 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteElementsTrivial (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForCompleteResiduesPositive 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteResiduesPositive (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForCompleteResiduesNegative 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteResiduesNegative (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) 65: [----------] 15 tests from IndexBlockTest (1 ms total) 65: 65: [----------] 11 tests from IndexMapTest 65: [ RUN ] IndexMapTest.InitializesAtomBlock 65: [ OK ] IndexMapTest.InitializesAtomBlock (0 ms) 65: [ RUN ] IndexMapTest.InitializesOrgIdGroupAtom 65: [ OK ] IndexMapTest.InitializesOrgIdGroupAtom (0 ms) 65: [ RUN ] IndexMapTest.InitializesOrgIdGroupSingle 65: [ OK ] IndexMapTest.InitializesOrgIdGroupSingle (0 ms) 65: [ RUN ] IndexMapTest.InitializesOrgIdGroupResidue 65: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (0 ms) 65: [ RUN ] IndexMapTest.InitializesOrgIdGroupMolecule 65: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (0 ms) 65: [ RUN ] IndexMapTest.InitializesOrgIdGroupAll 65: [ OK ] IndexMapTest.InitializesOrgIdGroupAll (0 ms) 65: [ RUN ] IndexMapTest.InitializesMoleculeBlock 65: [ OK ] IndexMapTest.InitializesMoleculeBlock (0 ms) 65: [ RUN ] IndexMapTest.MapsSingleBlock 65: [ OK ] IndexMapTest.MapsSingleBlock (0 ms) 65: [ RUN ] IndexMapTest.MapsResidueBlocks 65: [ OK ] IndexMapTest.MapsResidueBlocks (0 ms) 65: [ RUN ] IndexMapTest.MapsResidueBlocksWithMask 65: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 65: [ RUN ] IndexMapTest.HandlesMultipleRequests 65: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) 65: [----------] 11 tests from IndexMapTest (2 ms total) 65: 65: [----------] 3 tests from IndexGroupsAndNamesTest 65: [ RUN ] IndexGroupsAndNamesTest.containsNames 65: [ OK ] IndexGroupsAndNamesTest.containsNames (0 ms) 65: [ RUN ] IndexGroupsAndNamesTest.throwsWhenNameMissing 65: [ OK ] IndexGroupsAndNamesTest.throwsWhenNameMissing (0 ms) 65: [ RUN ] IndexGroupsAndNamesTest.groupIndicesCorrect 65: [ OK ] IndexGroupsAndNamesTest.groupIndicesCorrect (0 ms) 65: [----------] 3 tests from IndexGroupsAndNamesTest (0 ms total) 65: 65: [----------] 15 tests from NeighborhoodSearchTest 65: [ RUN ] NeighborhoodSearchTest.SimpleSearch 65: [ OK ] NeighborhoodSearchTest.SimpleSearch (9 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY 65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (9 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchBox 65: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic 65: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (5 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC 65: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC 65: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox 65: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 65: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch 65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (24 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 65: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC 65: [ OK ] NeighborhoodSearchTest.HandlesNoPBC (0 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesNullPBC 65: [ OK ] NeighborhoodSearchTest.HandlesNullPBC (0 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 65: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions 65: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 65: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) 65: [----------] 15 tests from NeighborhoodSearchTest (59 ms total) 65: 65: [----------] 13 tests from PositionCalculationTest 65: [ RUN ] PositionCalculationTest.ComputesAtomPositions 65: [ OK ] PositionCalculationTest.ComputesAtomPositions (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex 65: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesResidueCOGPositions 65: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesResidueCOMPositions 65: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesGroupCOGPositions 65: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesGroupCOMPositions 65: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteWhole 65: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteMax 65: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteMax (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesPositionMask 65: [ OK ] PositionCalculationTest.ComputesPositionMask (0 ms) 65: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms 65: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (0 ms) 65: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms2 65: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (0 ms) 65: [ RUN ] PositionCalculationTest.HandlesIdenticalStaticCalculations 65: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 65: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 65: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) 65: [----------] 13 tests from PositionCalculationTest (3 ms total) 65: 65: [----------] 33 tests from SelectionCollectionTest 65: [ RUN ] SelectionCollectionTest.HandlesNoSelections 65: [ OK ] SelectionCollectionTest.HandlesNoSelections (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType 65: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesVelocityAndForceRequests 65: [ OK ] SelectionCollectionTest.HandlesVelocityAndForceRequests (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry 65: [ OK ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry (0 ms) 65: [ RUN ] SelectionCollectionTest.ParsesSelectionsFromFile 65: [ OK ] SelectionCollectionTest.ParsesSelectionsFromFile (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesAtypicalWhitespace 65: [ OK ] SelectionCollectionTest.HandlesAtypicalWhitespace (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesInvalidRegularExpressions 65: [ OK ] SelectionCollectionTest.HandlesInvalidRegularExpressions (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue 65: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue2 65: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue2 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue3 65: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue3 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 65: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 65: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 65: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 65: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReference 65: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReference (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed 65: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup 65: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed 65: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 65: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 (0 ms) 65: [ RUN ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo 65: [ OK ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo (0 ms) 65: [ RUN ] SelectionCollectionTest.RecoversFromMissingAtomTypes 65: [ OK ] SelectionCollectionTest.RecoversFromMissingAtomTypes (0 ms) 65: [ RUN ] SelectionCollectionTest.RecoversFromMissingPDBInfo 65: [ OK ] SelectionCollectionTest.RecoversFromMissingPDBInfo (0 ms) 65: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation 65: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation (0 ms) 65: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation2 65: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation2 (0 ms) 65: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation3 65: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation3 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets 65: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 65: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 65: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 65: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 (0 ms) 65: [ RUN ] SelectionCollectionTest.RetrieveValidSelection 65: [ OK ] SelectionCollectionTest.RetrieveValidSelection (0 ms) 65: [ RUN ] SelectionCollectionTest.RetrieveInvalidSelection 65: [ OK ] SelectionCollectionTest.RetrieveInvalidSelection (0 ms) 65: [ RUN ] SelectionCollectionTest.CanCopyEmptyCollection 65: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 65: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 65: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) 65: [----------] 33 tests from SelectionCollectionTest (11 ms total) 65: 65: [----------] 14 tests from SelectionCollectionInteractiveTest 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput 65: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation 65: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput 65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput 65: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups 65: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections 65: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus 65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus 65: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus 65: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline 65: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections 65: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine 65: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput 65: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) 65: [----------] 14 tests from SelectionCollectionInteractiveTest (5 ms total) 65: 65: [----------] 70 tests from SelectionCollectionDataTest 65: [ RUN ] SelectionCollectionDataTest.HandlesAllNone 65: [ OK ] SelectionCollectionDataTest.HandlesAllNone (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr 65: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesResnr 65: [ OK ] SelectionCollectionDataTest.HandlesResnr (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesResIndex 65: [ OK ] SelectionCollectionDataTest.HandlesResIndex (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex 65: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesAtomname 65: [ OK ] SelectionCollectionDataTest.HandlesAtomname (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname 65: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype 65: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesChain 65: [ OK ] SelectionCollectionDataTest.HandlesChain (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMass 65: [ OK ] SelectionCollectionDataTest.HandlesMass (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesCharge 65: [ OK ] SelectionCollectionDataTest.HandlesCharge (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc 65: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode 65: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy 65: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBeta 65: [ OK ] SelectionCollectionDataTest.HandlesBeta (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesResname 65: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords 65: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue 65: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName 65: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords 65: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier 65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier 65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier 65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges 65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets 65: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 65: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections 65: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 65: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections 65: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed 65: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions 65: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers 65: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesWithinConstantPositions 65: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges 65: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges 65: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode 65: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching 65: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching 65: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean 65: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters 65: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions 65: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame 65: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords 65: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods 65: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions 65: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 65: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons 65: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions 65: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables 65: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables 65: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables 65: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier 65: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable 65: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables 65: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis 65: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables 65: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables 65: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables 65: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups 65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups 65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) 65: [----------] 70 tests from SelectionCollectionDataTest (42 ms total) 65: 65: [----------] 17 tests from SelectionOptionTest 65: [ RUN ] SelectionOptionTest.ParsesSimpleSelection 65: [ OK ] SelectionOptionTest.ParsesSimpleSelection (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired 65: [ OK ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired 65: [ OK ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired (0 ms) 65: [ RUN ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired 65: [ OK ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired (0 ms) 65: [ RUN ] SelectionOptionTest.ChecksEmptySelections 65: [ OK ] SelectionOptionTest.ChecksEmptySelections (0 ms) 65: [ RUN ] SelectionOptionTest.ChecksEmptyDelayedSelections 65: [ OK ] SelectionOptionTest.ChecksEmptyDelayedSelections (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesTooManySelections 65: [ OK ] SelectionOptionTest.HandlesTooManySelections (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesTooFewSelections 65: [ OK ] SelectionOptionTest.HandlesTooFewSelections (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesDefaultSelectionText 65: [ OK ] SelectionOptionTest.HandlesDefaultSelectionText (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesAdjuster 65: [ OK ] SelectionOptionTest.HandlesAdjuster (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesDynamicWhenStaticRequiredWithAdjuster 65: [ OK ] SelectionOptionTest.HandlesDynamicWhenStaticRequiredWithAdjuster (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesTooManySelectionsWithAdjuster 65: [ OK ] SelectionOptionTest.HandlesTooManySelectionsWithAdjuster (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesTooFewSelectionsWithAdjuster 65: [ OK ] SelectionOptionTest.HandlesTooFewSelectionsWithAdjuster (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesDelayedRequiredSelection 65: [ OK ] SelectionOptionTest.HandlesDelayedRequiredSelection (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections 65: [ OK ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesDelayedOptionalSelection 65: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 65: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) 65: [----------] 17 tests from SelectionOptionTest (4 ms total) 65: 65: [----------] 9 tests from SelectionFileOptionTest 65: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile 65: [ OK ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile (0 ms) 65: [ RUN ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions 65: [ OK ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions (0 ms) 65: [ RUN ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile 65: [ OK ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile (0 ms) 65: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFile 65: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFile (0 ms) 65: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet 65: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet (0 ms) 65: [ RUN ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile 65: [ OK ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile (0 ms) 65: [ RUN ] SelectionFileOptionTest.GivesErrorWithNoFile 65: [ OK ] SelectionFileOptionTest.GivesErrorWithNoFile (0 ms) 65: [ RUN ] SelectionFileOptionTest.GivesErrorWithNonExistentFile 65: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 65: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 65: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) 65: [----------] 9 tests from SelectionFileOptionTest (2 ms total) 65: 65: [----------] Global test environment tear-down 65: [==========] 201 tests from 11 test suites ran. (133 ms total) 65: [ PASSED ] 201 tests. 65/92 Test #65: SelectionUnitTests ........................ Passed 0.15 sec test 66 Start 66: MdrunOutputTests 66: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-output-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunOutputTests.xml" 66: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 66: Test timeout computed to be: 600 66: [==========] Running 12 tests from 5 test suites. 66: [----------] Global test environment set-up. 66: [----------] 1 test from MdrunTest 66: [ RUN ] MdrunTest.WritesHelp 66: [ OK ] MdrunTest.WritesHelp (32 ms) 66: [----------] 1 test from MdrunTest (32 ms total) 66: 66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0_input.mdp]: 66: NVE simulation: will use the initial temperature of 2573.591 K for 66: determining the Verlet buffer size 66: 66: 66: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: 66: There were 2 NOTEs 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread 66: Using 2 OpenMP threads 66: 66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. 66: Setting the LD random seed to -34955 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: 66: Generated 3 of the 3 1-4 parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 66: 66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 2573.59 K 66: 66: Calculated rlist for 1x1 atom pair-list as 1.153 nm, buffer size 0.153 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 1.127 nm, buffer size 0.127 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) 66: Time: 0.643 0.322 200.0 66: (ns/day) (hour/ns) 66: Performance: 0.537 44.686 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 66: 66: 66: Item #frames Timestep (ps) 66: Step 2 0.001 66: Time 2 0.001 66: Lambda 0 66: Coords 2 0.001 66: Velocities 0 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc 66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (327 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1_input.mdp]: 66: NVE simulation: will use the initial temperature of 2573.591 K for 66: determining the Verlet buffer size 66: 66: 66: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: 66: There were 2 NOTEs 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread 66: Using 2 OpenMP threads 66: 66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. 66: Setting the LD random seed to -17303721 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: 66: Generated 3 of the 3 1-4 parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 66: 66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 2573.59 K 66: 66: Calculated rlist for 1x1 atom pair-list as 1.153 nm, buffer size 0.153 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 1.127 nm, buffer size 0.127 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) 66: Time: 0.016 0.008 199.2 66: (ns/day) (hour/ns) 66: Performance: 21.479 1.117 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 66: 66: 66: Item #frames Timestep (ps) 66: Step 2 0.001 66: Time 2 0.001 66: Lambda 0 66: Coords 2 0.001 66: Velocities 0 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc 66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (12 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2_input.mdp]: 66: NVE simulation: will use the initial temperature of 2573.591 K for 66: determining the Verlet buffer size 66: 66: 66: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: 66: There were 2 NOTEs 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread 66: Using 2 OpenMP threads 66: 66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. 66: Setting the LD random seed to -155207947 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: 66: Generated 3 of the 3 1-4 parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 66: 66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 2573.59 K 66: 66: Calculated rlist for 1x1 atom pair-list as 1.153 nm, buffer size 0.153 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 1.127 nm, buffer size 0.127 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) 66: Time: 0.018 0.009 198.9 66: (ns/day) (hour/ns) 66: Performance: 18.685 1.284 66: Reading frame 0 time 0.000 66: # Atoms 3 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 66: 66: 66: Item #frames Timestep (ps) 66: Step 2 0.001 66: Time 2 0.001 66: Lambda 0 66: Coords 2 0.001 66: Velocities 0 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc 66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (20 ms) 66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (360 ms total) 66: 66: [----------] 2 tests from Argon12/OutputFiles 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 66: that with the Verlet scheme, nstlist has no effect on the accuracy of 66: your simulation. 66: 66: 66: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: 66: Number of degrees of freedom in T-Coupling group System is 33.00 66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0_input.mdp]: 66: NVE simulation: will use the initial temperature of 68.810 K for 66: determining the Verlet buffer size 66: 66: 66: There were 3 NOTEs 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread 66: Using 2 OpenMP threads 66: 66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Argon' 66: 16 steps, 0.0 ps. 66: Generated 1 of the 1 non-bonded parameter combinations 66: 66: Excluding 1 bonded neighbours molecule type 'Argon' 66: 66: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 66: 66: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) 66: Time: 0.017 0.009 198.8 66: (ns/day) (hour/ns) 66: Performance: 167.685 0.143 66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (14 ms) 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 66: that with the Verlet scheme, nstlist has no effect on the accuracy of 66: your simulation. 66: 66: 66: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: 66: Number of degrees of freedom in T-Coupling group System is 33.00 66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: 66: NVE simulation: will use the initial temperature of 68.810 K for 66: determining the Verlet buffer size 66: 66: 66: There were 3 NOTEs 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread 66: Using 2 OpenMP threads 66: 66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Argon' 66: 16 steps, 0.0 ps. 66: Generated 1 of the 1 non-bonded parameter combinations 66: 66: Excluding 1 bonded neighbours molecule type 'Argon' 66: 66: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 66: 66: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) 66: Time: 0.026 0.013 198.9 66: (ns/day) (hour/ns) 66: Performance: 114.058 0.210 66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (19 ms) 66: [----------] 2 tests from Argon12/OutputFiles (33 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/Trajectories 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_0_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: 66: There was 1 NOTE 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 66: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 66: 66: Using 1 MPI thread 66: Using 2 OpenMP threads 66: 66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. 66: Setting the LD random seed to -142627681 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'Methanol' 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 66: 66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 66: 66: Calculated rlist for 1x1 atom pair-list as 1.040 nm, buffer size 0.040 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 1.031 nm, buffer size 0.031 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) 66: Time: 0.682 0.341 200.0 66: (ns/day) (hour/ns) 66: Performance: 1.773 13.535 66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (389 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_1_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: 66: There was 1 NOTE 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 66: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 66: 66: Using 1 MPI thread 66: Using 2 OpenMP threads 66: 66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. 66: Setting the LD random seed to -1309188482 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'Methanol' 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 66: 66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 66: 66: Calculated rlist for 1x1 atom pair-list as 1.040 nm, buffer size 0.040 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 1.031 nm, buffer size 0.031 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) 66: Time: 1.818 0.909 200.0 66: (ns/day) (hour/ns) 66: Performance: 0.665 36.083 66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (915 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_2_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: 66: There was 1 NOTE 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 66: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 66: 66: Using 1 MPI thread 66: Using 2 OpenMP threads 66: 66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. 66: Setting the LD random seed to -1080176641 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'Methanol' 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 66: 66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 66: 66: Calculated rlist for 1x1 atom pair-list as 1.040 nm, buffer size 0.040 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 1.031 nm, buffer size 0.031 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) 66: Time: 2.362 1.181 200.0 66: (ns/day) (hour/ns) 66: Performance: 0.512 46.873 66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (1268 ms) 66: [----------] 3 tests from MdrunCanWrite/Trajectories (2574 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/NptTrajectories 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_0_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: 66: There was 1 NOTE 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 66: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 66: 66: Using 1 MPI thread 66: Using 2 OpenMP threads 66: 66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. 66: Setting the LD random seed to -71959069 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'Methanol' 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 66: 66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 66: 66: Calculated rlist for 1x1 atom pair-list as 1.040 nm, buffer size 0.040 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 1.031 nm, buffer size 0.031 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) 66: Time: 0.588 0.294 200.0 66: (ns/day) (hour/ns) 66: Performance: 0.881 27.242 66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (300 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 66: 66: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: 66: The Berendsen barostat does not generate any strictly correct ensemble, 66: and should not be used for new production simulations (in our opinion). 66: We recommend using the C-rescale barostat instead. 66: 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: 66: There was 1 NOTE 66: 66: There was 1 WARNING 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 66: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 66: 66: Using 1 MPI thread 66: Using 2 OpenMP threads 66: 66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. 66: Setting the LD random seed to -402793251 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'Methanol' 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 66: 66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 66: 66: Calculated rlist for 1x1 atom pair-list as 1.040 nm, buffer size 0.040 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 1.031 nm, buffer size 0.031 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) 66: Time: 0.013 0.007 197.9 66: (ns/day) (hour/ns) 66: Performance: 39.021 0.615 66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (13 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: 66: There was 1 NOTE 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 66: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 66: 66: Using 1 MPI thread 66: Using 2 OpenMP threads 66: 66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. 66: Setting the LD random seed to -80760969 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'Methanol' 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 66: 66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 66: 66: Calculated rlist for 1x1 atom pair-list as 1.040 nm, buffer size 0.040 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 1.031 nm, buffer size 0.031 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) 66: Time: 0.014 0.007 198.8 66: (ns/day) (hour/ns) 66: Performance: 38.063 0.631 66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (16 ms) 66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (330 ms total) 66: 66: [----------] Global test environment tear-down 66: [==========] 12 tests from 5 test suites ran. (3441 ms total) 66: [ PASSED ] 12 tests. 66/92 Test #66: MdrunOutputTests .......................... Passed 3.45 sec test 67 Start 67: MdrunModulesTests 67: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-modules-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunModulesTests.xml" 67: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 67: Test timeout computed to be: 600 67: [==========] Running 15 tests from 3 test suites. 67: [----------] Global test environment set-up. 67: [----------] 9 tests from DensityFittingTest 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: 67: Steepest Descents: 67: Tolerance (Fmax) = 1.00000e+01 67: Number of steps = 2 67: 67: Energy minimization reached the maximum number of steps before the forces 67: reached the requested precision Fmax < 10. 67: 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 3 steps. 67: Potential Energy = -3.8565254e+03 67: Maximum force = 4.5099883e+03 on atom 3 67: Norm of force = 1.6816849e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1856962392 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data 67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (7 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: 67: Steepest Descents: 67: Tolerance (Fmax) = 1.00000e+01 67: Number of steps = 2 67: 67: Energy minimization reached the maximum number of steps before the forces 67: reached the requested precision Fmax < 10. 67: 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 3 steps. 67: Potential Energy = -9.8207725e+03 67: Maximum force = 7.3954834e+03 on atom 2 67: Norm of force = 2.7825089e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2145114111 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data 67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (7 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. 67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (5 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Overriding nsteps with value passed on the command line: 4 steps 67: 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: 67: Steepest Descents: 67: Tolerance (Fmax) = 1.00000e+01 67: Number of steps = 4 67: 67: Energy minimization reached the maximum number of steps before the forces 67: reached the requested precision Fmax < 10. 67: 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 5 steps. 67: Potential Energy = -5.4739302e+03 67: Maximum force = 6.1322041e+03 on atom 2 67: Norm of force = 1.7702155e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -8202 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data 67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (6 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. 67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (6 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: 67: Steepest Descents: 67: Tolerance (Fmax) = 1.00000e+01 67: Number of steps = 2 67: 67: Energy minimization reached the maximum number of steps before the forces 67: reached the requested precision Fmax < 10. 67: 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 3 steps. 67: Potential Energy = -3.8565254e+03 67: Maximum force = 4.5099883e+03 on atom 3 67: Norm of force = 1.6816849e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -437259349 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data 67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (7 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: 67: Steepest Descents: 67: Tolerance (Fmax) = 1.00000e+01 67: Number of steps = 2 67: 67: Energy minimization reached the maximum number of steps before the forces 67: reached the requested precision Fmax < 10. 67: 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 3 steps. 67: Potential Energy = -2.7138664e+04 67: Maximum force = 6.7827656e+03 on atom 2 67: Norm of force = 1.9608866e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2012905023 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data 67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (8 ms) 67: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. 67: Setting the LD random seed to 1610571195 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (6 ms) 67: [ RUN ] DensityFittingTest.CheckpointWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (2) 67: 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: 67: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: 67: NVE simulation: will use the initial temperature of 68.810 K for 67: determining the Verlet buffer size 67: 67: 67: There were 2 NOTEs 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'Argon' 67: 2 steps, 0.0 ps. 67: Setting the LD random seed to -83890627 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 67: 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 68.8096 K 67: 67: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 67: 67: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data 67: 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) 67: Time: 0.015 0.008 198.5 67: (ns/day) (hour/ns) 67: Performance: 34.163 0.703 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 67: Can not increase nstlist because an NVE ensemble is used 67: 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'Argon' 67: 6 steps, 0.0 ps (continuing from step 2, 0.0 ps). 67: 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) 67: Time: 0.013 0.006 198.5 67: (ns/day) (hour/ns) 67: Performance: 67.403 0.356 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (25 ms) 67: [----------] 9 tests from DensityFittingTest (79 ms total) 67: 67: [----------] 4 tests from MimicTest 67: [ RUN ] MimicTest.OneQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: 67: Generating 1-4 interactions: fudge = 0.5 67: Number of degrees of freedom in T-Coupling group rest is 21.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: 67: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 67: NVE simulation with an initial temperature of zero: will use a Verlet 67: buffer of 10%. Check your energy drift! 67: 67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: 67: There were 3 NOTEs 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro' 67: 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: 67: NOTE: 26 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) 67: Time: 0.001 0.000 185.6 67: (ns/day) (hour/ns) 67: Performance: 265.680 0.090 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1081664396 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: 67: Generated 10 of the 10 1-4 parameter combinations 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data 67: [ OK ] MimicTest.OneQuantumMol (6 ms) 67: [ RUN ] MimicTest.AllQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: 67: Generating 1-4 interactions: fudge = 0.5 67: Number of degrees of freedom in T-Coupling group rest is 21.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: 67: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 67: NVE simulation with an initial temperature of zero: will use a Verlet 67: buffer of 10%. Check your energy drift! 67: 67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: 67: There were 3 NOTEs 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro' 67: 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: 67: NOTE: 24 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) 67: Time: 0.001 0.000 184.4 67: (ns/day) (hour/ns) 67: Performance: 306.848 0.078 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2105520063 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: 67: Generated 10 of the 10 1-4 parameter combinations 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data 67: [ OK ] MimicTest.AllQuantumMol (6 ms) 67: [ RUN ] MimicTest.TwoQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: 67: Generating 1-4 interactions: fudge = 0.5 67: Number of degrees of freedom in T-Coupling group rest is 21.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: 67: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 67: NVE simulation with an initial temperature of zero: will use a Verlet 67: buffer of 10%. Check your energy drift! 67: 67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: 67: There were 3 NOTEs 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro' 67: 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: 67: NOTE: 25 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) 67: Time: 0.001 0.000 184.5 67: (ns/day) (hour/ns) 67: Performance: 318.443 0.075 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1073754561 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: 67: Generated 10 of the 10 1-4 parameter combinations 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data 67: [ OK ] MimicTest.TwoQuantumMol (7 ms) 67: [ RUN ] MimicTest.BondCuts 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: 67: Generating 1-4 interactions: fudge = 0.5 67: Number of degrees of freedom in T-Coupling group rest is 66.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: 67: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 67: NVE simulation: will use the initial temperature of 300.368 K for 67: determining the Verlet buffer size 67: 67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: 67: There were 3 NOTEs 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting md rerun 'UNNAMED in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 67: 67: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: 67: NOTE: 20 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) 67: Time: 0.001 0.000 190.9 67: (ns/day) (hour/ns) 67: Performance: 183.860 0.131 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1900101660 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations 67: 67: Generated 2211 of the 2211 1-4 parameter combinations 67: 67: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 67: 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K 67: 67: Calculated rlist for 1x1 atom pair-list as 1.048 nm, buffer size 0.048 nm 67: 67: Set rlist, assuming 4x4 atom pair-list, to 1.036 nm, buffer size 0.036 nm 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data 67: [ OK ] MimicTest.BondCuts (11 ms) 67: [----------] 4 tests from MimicTest (32 ms total) 67: 67: [----------] 2 tests from WithIntegrator/ImdTest 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 67: Generating 1-4 interactions: fudge = 1 67: 67: NOTE 1 [file glycine_vacuo.top, line 12]: 67: The bond in molecule-type Glycine between atoms 1 N and 2 H1 has an 67: estimated oscillational period of 1.0e-02 ps, which is less than 10 times 67: the time step of 2.0e-03 ps. 67: Maybe you forgot to change the constraints mdp option. 67: 67: Group 'Heavy_Atoms' with 5 atoms can be activated for interactive molecular dynamics (IMD). 67: Number of degrees of freedom in T-Coupling group System is 27.00 67: 67: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_0_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: 67: There were 2 NOTEs 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Changing nstlist from 10 to 25, rlist from 1.071 to 1.232 67: 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: 67: IMD: Enabled. This simulation will accept incoming IMD connections. 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. 67: IMD: Listening for IMD connection on port 34001. 67: IMD: -imdwait not set, starting simulation. 67: starting mdrun 'Glycine' 67: 2 steps, 0.0 ps. 67: Setting the LD random seed to -1382154249 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: 67: Generated 17396 of the 20503 1-4 parameter combinations 67: 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/glycine_vacuo.gro', all velocities are zero 67: 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 67: 67: Calculated rlist for 1x1 atom pair-list as 1.093 nm, buffer size 0.093 nm 67: 67: Set rlist, assuming 4x4 atom pair-list, to 1.071 nm, buffer size 0.071 nm 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data 67: 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) 67: Time: 0.021 0.011 198.7 67: (ns/day) (hour/ns) 67: Performance: 48.141 0.499 67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (70 ms) 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: 67: Setting tcoupl from 'V-rescale' to 'no'. Temperature coupling does not 67: apply to steep. 67: 67: Generating 1-4 interactions: fudge = 1 67: Group 'Heavy_Atoms' with 5 atoms can be activated for interactive molecular dynamics (IMD). 67: Number of degrees of freedom in T-Coupling group System is 27.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: 67: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: 67: There were 2 NOTEs 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: 67: IMD: Enabled. This simulation will accept incoming IMD connections. 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. 67: IMD: Listening for IMD connection on port 59403. 67: IMD: -imdwait not set, starting simulation. 67: 67: Steepest Descents: 67: Tolerance (Fmax) = 1.00000e+01 67: Number of steps = 2 67: 67: Energy minimization reached the maximum number of steps before the forces 67: reached the requested precision Fmax < 10. 67: 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 3 steps. 67: Potential Energy = 1.1977064e+03 67: Maximum force = 1.7794877e+04 on atom 9 67: Norm of force = 7.8732901e+03 67: Setting the LD random seed to 2045730526 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: 67: Generated 17396 of the 20503 1-4 parameter combinations 67: 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data 67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (59 ms) 67: [----------] 2 tests from WithIntegrator/ImdTest (130 ms total) 67: 67: [----------] Global test environment tear-down 67: [==========] 15 tests from 3 test suites ran. (314 ms total) 67: [ PASSED ] 15 tests. 67/92 Test #67: MdrunModulesTests ......................... Passed 0.33 sec test 68 Start 68: MdrunIOTests 68: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-io-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunIOTests.xml" 68: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 68: Test timeout computed to be: 600 68: [==========] Running 76 tests from 13 test suites. 68: [----------] Global test environment set-up. 68: [----------] 9 tests from GromppTest 68: [ RUN ] GromppTest.EmptyMdpFileWorks 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_EmptyMdpFileWorks_input.mdp]: 68: For a correct single-point energy evaluation with nsteps = 0, use 68: continuation = yes to avoid constraining the input coordinates. 68: 68: Number of degrees of freedom in T-Coupling group rest is 12.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_EmptyMdpFileWorks_input.mdp]: 68: NVE simulation: will use the initial temperature of 1046.791 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_EmptyMdpFileWorks_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Setting the LD random seed to -268730435 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.089 nm, buffer size 0.089 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: [ OK ] GromppTest.EmptyMdpFileWorks (4 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorks 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: 68: For a correct single-point energy evaluation with nsteps = 0, use 68: continuation = yes to avoid constraining the input coordinates. 68: 68: Simulated annealing for group rest: Periodic, 4 timepoints 68: Time (ps) Temperature (K) 68: 0.0 298.0 68: 2.0 320.0 68: 4.0 320.0 68: 6.0 298.0 68: Number of degrees of freedom in T-Coupling group rest is 12.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: 68: NVE simulation: will use the initial temperature of 1046.791 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Setting the LD random seed to 1534572459 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.089 nm, buffer size 0.089 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: 68: For a correct single-point energy evaluation with nsteps = 0, use 68: continuation = yes to avoid constraining the input coordinates. 68: 68: Simulated annealing for group Methanol: Single, 3 timepoints 68: Time (ps) Temperature (K) 68: 0.0 298.0 68: 3.0 280.0 68: 6.0- 270.0 68: Simulated annealing for group SOL: Periodic, 4 timepoints 68: Time (ps) Temperature (K) 68: 0.0 298.0 68: 2.0 320.0 68: 4.0 320.0 68: 6.0 298.0 68: Number of degrees of freedom in T-Coupling group Methanol is 7.20 68: Number of degrees of freedom in T-Coupling group SOL is 4.80 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: 68: NVE simulation: will use the initial temperature of 1046.791 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Setting the LD random seed to -541329426 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.089 nm, buffer size 0.089 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (3 ms) 68: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError 68: Setting the LD random seed to 1799288791 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.040 nm, buffer size 0.040 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.031 nm, buffer size 0.031 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (6 ms) 68: [ RUN ] GromppTest.HandlesMaxwarn 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: 68: For a correct single-point energy evaluation with nsteps = 0, use 68: continuation = yes to avoid constraining the input coordinates. 68: 68: 68: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: 68: The Berendsen thermostat does not generate the correct kinetic energy 68: distribution, and should not be used for new production simulations (in 68: our opinion). We would recommend the V-rescale thermostat. 68: 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 2 NOTEs 68: 68: There was 1 WARNING 68: Setting the LD random seed to -1659394 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.040 nm, buffer size 0.040 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.031 nm, buffer size 0.031 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: [ OK ] GromppTest.HandlesMaxwarn (4 ms) 68: [ RUN ] GromppTest.MaxwarnShouldBePositive 68: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 68: [ RUN ] GromppTest.ValidTransformationCoord 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: 68: For a correct single-point energy evaluation with nsteps = 0, use 68: continuation = yes to avoid constraining the input coordinates. 68: 68: Pull group 1 'SOL' has 3 atoms 68: Pull group 2 'Methanol' has 3 atoms 68: Number of degrees of freedom in T-Coupling group rest is 12.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: 68: NVE simulation: will use the initial temperature of 1046.791 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: Pull group natoms pbc atom distance at start reference at t=0 68: 1 3 5 68: 2 3 2 0.613 nm 0.000 nm 68: 1 3 5 68: 2 3 2 0.613 nm 0.000 nm 68: 68: There were 3 NOTEs 68: Setting the LD random seed to -1895890978 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.089 nm, buffer size 0.089 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: [ OK ] GromppTest.ValidTransformationCoord (4 ms) 68: [ RUN ] GromppTest.InvalidTransformationCoord 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: 68: For a correct single-point energy evaluation with nsteps = 0, use 68: continuation = yes to avoid constraining the input coordinates. 68: 68: Pull group 1 'SOL' has 3 atoms 68: Pull group 2 'Methanol' has 3 atoms 68: Number of degrees of freedom in T-Coupling group rest is 12.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: 68: NVE simulation: will use the initial temperature of 1046.791 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: Pull group natoms pbc atom distance at start reference at t=0 68: 1 3 5 68: 2 3 2 0.613 nm 0.000 nm 68: 1 3 5 68: 2 3 2 Setting the LD random seed to 1543370532 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.089 nm, buffer size 0.089 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) 68: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic 68: Setting the LD random seed to -1112420489 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (5 ms) 68: [----------] 9 tests from GromppTest (36 ms total) 68: 68: [----------] 6 tests from MdrunTerminationTest 68: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There was 1 NOTE 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. 68: Setting the LD random seed to -55052822 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.032 nm, buffer size 0.032 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.008 198.8 68: (ns/day) (hour/ns) 68: Performance: 30.929 0.776 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 68: Input file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 2 68: Runtime for the run 0.002 ps 68: Run end step 2 68: Run end time 0.002 ps 68: 68: 68: Output file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 4 68: Runtime for the run 0.004 ps 68: Run end step 4 68: Run end time 0.004 ps 68: 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.008 0.004 198.6 68: (ns/day) (hour/ns) 68: Performance: 60.902 0.394 68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (22 ms) 68: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There was 1 NOTE 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 1, rlist from 1.032 to 1 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 100 steps, 0.1 ps. 68: 68: Step 6: Run time exceeded 0.000 hours, will terminate the run within 200 steps 68: Setting the LD random seed to -1143603417 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.032 nm, buffer size 0.032 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: NOTE: 16 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 198.8 68: (ns/day) (hour/ns) 68: Performance: 1091.042 0.022 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 102 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). 68: Input file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 100 68: Runtime for the run 0.1 ps 68: Run end step 100 68: Run end time 0.1 ps 68: 68: 68: Output file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 102 68: Runtime for the run 0.102 ps 68: Run end step 102 68: Run end time 0.102 ps 68: 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.008 0.004 198.6 68: (ns/day) (hour/ns) 68: Performance: 62.664 0.383 68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (22 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There was 1 NOTE 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. 68: Setting the LD random seed to -5111874 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.032 nm, buffer size 0.032 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.010 0.005 198.7 68: (ns/day) (hour/ns) 68: Performance: 53.170 0.451 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 68: Input file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 2 68: Runtime for the run 0.002 ps 68: Run end step 2 68: Run end time 0.002 ps 68: 68: 68: Output file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 4 68: Runtime for the run 0.004 ps 68: Run end step 4 68: Run end time 0.004 ps 68: 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.5 68: (ns/day) (hour/ns) 68: Performance: 32.423 0.740 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 6 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 6 steps, 0.0 ps (continuing from step 4, 0.0 ps). 68: Input file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 4 68: Runtime for the run 0.004 ps 68: Run end step 4 68: Run end time 0.004 ps 68: 68: 68: Output file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 6 68: Runtime for the run 0.006 ps 68: Run end step 6 68: Run end time 0.006 ps 68: 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 198.8 68: (ns/day) (hour/ns) 68: Performance: 37.242 0.644 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 8 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps (continuing from step 6, 0.0 ps). 68: Input file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 6 68: Runtime for the run 0.006 ps 68: Run end step 6 68: Run end time 0.006 ps 68: 68: 68: Output file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 8 68: Runtime for the run 0.008 ps 68: Run end step 8 68: Run end time 0.008 ps 68: 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.007 199.4 68: (ns/day) (hour/ns) 68: Performance: 35.468 0.677 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: NOTE: 28 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.000 0.000 170.5 68: (ns/day) (hour/ns) 68: Performance: 489.713 0.049 68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (47 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There was 1 NOTE 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. 68: Setting the LD random seed to -1077936473 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.032 nm, buffer size 0.032 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.007 198.6 68: (ns/day) (hour/ns) 68: Performance: 38.351 0.626 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 4 steps, 0.0 ps. 68: Input file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 2 68: Runtime for the run 0.002 ps 68: Run end step 2 68: Run end time 0.002 ps 68: 68: 68: Output file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 4 68: Runtime for the run 0.004 ps 68: Run end step 4 68: Run end time 0.004 ps 68: 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.011 0.005 198.9 68: (ns/day) (hour/ns) 68: Performance: 81.144 0.296 68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (20 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There was 1 NOTE 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. 68: Setting the LD random seed to -1114249 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.032 nm, buffer size 0.032 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.011 0.005 198.3 68: (ns/day) (hour/ns) 68: Performance: 47.724 0.503 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 4 68: Input file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 2 68: Runtime for the run 0.002 ps 68: Run end step 2 68: Run end time 0.002 ps 68: 68: 68: Output file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 4 68: Runtime for the run 0.004 ps 68: Run end step 4 68: Run end time 0.004 ps 68: 68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (11 ms) 68: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There was 1 NOTE 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. 68: Setting the LD random seed to -83929153 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.032 nm, buffer size 0.032 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.009 0.005 198.0 68: (ns/day) (hour/ns) 68: Performance: 54.924 0.437 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 68: Input file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 2 68: Runtime for the run 0.002 ps 68: Run end step 2 68: Run end time 0.002 ps 68: 68: 68: Output file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 4 68: Runtime for the run 0.004 ps 68: Run end step 4 68: Run end time 0.004 ps 68: 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.006 199.2 68: (ns/day) (hour/ns) 68: Performance: 41.224 0.582 68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (21 ms) 68: [----------] 6 tests from MdrunTerminationTest (146 ms total) 68: 68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.906 nm, buffer size 0.206 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.892 nm, buffer size 0.192 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.008 198.8 68: (ns/day) (hour/ns) 68: Performance: 175.470 0.137 68: trr version: GMX_trn_file (single precision) 68: 68: 68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (16 ms) 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.906 nm, buffer size 0.206 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.892 nm, buffer size 0.192 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.024 0.012 199.5 68: (ns/day) (hour/ns) 68: Performance: 124.048 0.193 68: 68: 68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (18 ms) 68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (34 ms total) 68: 68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.008 198.8 68: (ns/day) (hour/ns) 68: Performance: 192.501 0.125 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 199.1 68: (ns/day) (hour/ns) 68: Performance: 110.984 0.216 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 198.7 68: (ns/day) (hour/ns) 68: Performance: 84.001 0.286 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (38 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.022 0.011 199.2 68: (ns/day) (hour/ns) 68: Performance: 132.236 0.181 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.3 68: (ns/day) (hour/ns) 68: Performance: 96.036 0.250 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.008 198.9 68: (ns/day) (hour/ns) 68: Performance: 92.981 0.258 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (42 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.008 199.4 68: (ns/day) (hour/ns) 68: Performance: 175.866 0.136 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.021 0.010 199.6 68: (ns/day) (hour/ns) 68: Performance: 75.342 0.319 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.2 68: (ns/day) (hour/ns) 68: Performance: 85.165 0.282 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (40 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.5 68: (ns/day) (hour/ns) 68: Performance: 163.545 0.147 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.008 199.4 68: (ns/day) (hour/ns) 68: Performance: 102.107 0.235 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 198.7 68: (ns/day) (hour/ns) 68: Performance: 107.357 0.224 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (38 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.713 nm, buffer size 0.013 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.713 nm, buffer size 0.013 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 198.8 68: (ns/day) (hour/ns) 68: Performance: 208.058 0.115 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.0 68: (ns/day) (hour/ns) 68: Performance: 95.438 0.251 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 198.8 68: (ns/day) (hour/ns) 68: Performance: 108.862 0.220 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (35 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.711 nm, buffer size 0.011 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.709 nm, buffer size 0.009 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.711 nm, buffer size 0.011 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.709 nm, buffer size 0.009 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.008 198.9 68: (ns/day) (hour/ns) 68: Performance: 193.559 0.124 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.022 0.011 199.5 68: (ns/day) (hour/ns) 68: Performance: 71.540 0.335 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.008 199.0 68: (ns/day) (hour/ns) 68: Performance: 100.098 0.240 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (39 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 198.9 68: (ns/day) (hour/ns) 68: Performance: 206.323 0.116 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.008 198.9 68: (ns/day) (hour/ns) 68: Performance: 102.666 0.234 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.007 198.8 68: (ns/day) (hour/ns) 68: Performance: 116.699 0.206 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (33 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.0 68: (ns/day) (hour/ns) 68: Performance: 184.598 0.130 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.026 0.013 199.6 68: (ns/day) (hour/ns) 68: Performance: 59.374 0.404 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.024 0.012 199.5 68: (ns/day) (hour/ns) 68: Performance: 65.687 0.365 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (47 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.906 nm, buffer size 0.206 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.892 nm, buffer size 0.192 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.906 nm, buffer size 0.206 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.892 nm, buffer size 0.192 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.3 68: (ns/day) (hour/ns) 68: Performance: 164.898 0.146 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.008 199.2 68: (ns/day) (hour/ns) 68: Performance: 93.745 0.256 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.3 68: (ns/day) (hour/ns) 68: Performance: 88.153 0.272 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (41 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.886 nm, buffer size 0.186 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.872 nm, buffer size 0.172 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.886 nm, buffer size 0.186 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.872 nm, buffer size 0.172 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.008 199.2 68: (ns/day) (hour/ns) 68: Performance: 195.686 0.123 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.007 199.2 68: (ns/day) (hour/ns) 68: Performance: 105.848 0.227 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.008 198.9 68: (ns/day) (hour/ns) 68: Performance: 93.570 0.256 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (33 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.906 nm, buffer size 0.206 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.892 nm, buffer size 0.192 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.906 nm, buffer size 0.206 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.892 nm, buffer size 0.192 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.5 68: (ns/day) (hour/ns) 68: Performance: 179.447 0.134 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.008 199.5 68: (ns/day) (hour/ns) 68: Performance: 102.171 0.235 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.5 68: (ns/day) (hour/ns) 68: Performance: 86.853 0.276 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (36 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.886 nm, buffer size 0.186 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.872 nm, buffer size 0.172 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.886 nm, buffer size 0.186 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.872 nm, buffer size 0.172 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.008 199.6 68: (ns/day) (hour/ns) 68: Performance: 174.843 0.137 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.046 0.023 199.8 68: (ns/day) (hour/ns) 68: Performance: 34.060 0.705 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.3 68: (ns/day) (hour/ns) 68: Performance: 96.184 0.250 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (50 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.3 68: (ns/day) (hour/ns) 68: Performance: 188.299 0.127 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.3 68: (ns/day) (hour/ns) 68: Performance: 88.394 0.272 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.010 199.4 68: (ns/day) (hour/ns) 68: Performance: 81.832 0.293 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (44 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.730 nm, buffer size 0.030 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.730 nm, buffer size 0.030 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.010 199.4 68: (ns/day) (hour/ns) 68: Performance: 151.616 0.158 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.2 68: (ns/day) (hour/ns) 68: Performance: 99.191 0.242 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 199.3 68: (ns/day) (hour/ns) 68: Performance: 89.095 0.269 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (42 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.760 nm, buffer size 0.060 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.760 nm, buffer size 0.060 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.022 0.011 199.5 68: (ns/day) (hour/ns) 68: Performance: 136.007 0.176 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.021 0.010 199.4 68: (ns/day) (hour/ns) 68: Performance: 75.022 0.320 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.007 198.7 68: (ns/day) (hour/ns) 68: Performance: 119.372 0.201 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (43 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.757 nm, buffer size 0.057 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.752 nm, buffer size 0.052 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.757 nm, buffer size 0.057 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.752 nm, buffer size 0.052 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.2 68: (ns/day) (hour/ns) 68: Performance: 160.977 0.149 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.033 0.017 199.5 68: (ns/day) (hour/ns) 68: Performance: 46.554 0.516 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.020 0.010 199.1 68: (ns/day) (hour/ns) 68: Performance: 77.341 0.310 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (49 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 68: NVE simulation: will use the initial temperature of 456.887 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 6 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 68: NVE simulation: will use the initial temperature of 456.887 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 6 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps. 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.742 nm, buffer size 0.042 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.737 nm, buffer size 0.037 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.742 nm, buffer size 0.042 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.737 nm, buffer size 0.037 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 199.1 68: (ns/day) (hour/ns) 68: Performance: 167.790 0.143 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.010 199.2 68: (ns/day) (hour/ns) 68: Performance: 79.599 0.302 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 199.0 68: (ns/day) (hour/ns) 68: Performance: 90.499 0.265 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (57 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 68: NVE simulation: will use the initial temperature of 456.887 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 6 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 68: NVE simulation: will use the initial temperature of 456.887 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 6 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps. 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 456.887 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.731 nm, buffer size 0.031 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 456.887 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.731 nm, buffer size 0.031 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.033 0.017 199.5 68: (ns/day) (hour/ns) 68: Performance: 88.670 0.271 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.008 198.2 68: (ns/day) (hour/ns) 68: Performance: 101.769 0.236 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.1 68: (ns/day) (hour/ns) 68: Performance: 86.795 0.277 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (57 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 68: NVE simulation: will use the initial temperature of 456.887 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 6 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 68: NVE simulation: will use the initial temperature of 456.887 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 6 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps. 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.742 nm, buffer size 0.042 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.737 nm, buffer size 0.037 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.742 nm, buffer size 0.042 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.737 nm, buffer size 0.037 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 198.8 68: (ns/day) (hour/ns) 68: Performance: 168.249 0.143 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 198.9 68: (ns/day) (hour/ns) 68: Performance: 108.007 0.222 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.020 0.010 199.2 68: (ns/day) (hour/ns) 68: Performance: 77.308 0.310 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (48 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 68: NVE simulation: will use the initial temperature of 456.887 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 6 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 68: NVE simulation: will use the initial temperature of 456.887 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 6 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps. 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 456.887 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.731 nm, buffer size 0.031 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 456.887 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.731 nm, buffer size 0.031 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.008 198.9 68: (ns/day) (hour/ns) 68: Performance: 194.414 0.123 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.0 68: (ns/day) (hour/ns) 68: Performance: 94.588 0.254 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.007 198.9 68: (ns/day) (hour/ns) 68: Performance: 103.730 0.231 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (46 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 5 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 5 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps. 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.754 nm, buffer size 0.054 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.754 nm, buffer size 0.054 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 199.2 68: (ns/day) (hour/ns) 68: Performance: 169.424 0.142 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.007 199.0 68: (ns/day) (hour/ns) 68: Performance: 103.757 0.231 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.006 198.9 68: (ns/day) (hour/ns) 68: Performance: 120.341 0.199 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (65 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 5 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 5 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 68: 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps. 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.747 nm, buffer size 0.047 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.747 nm, buffer size 0.047 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.020 0.010 199.2 68: (ns/day) (hour/ns) 68: Performance: 148.095 0.162 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 68: 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.009 199.2 68: (ns/day) (hour/ns) 68: Performance: 81.935 0.293 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 68: 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 199.0 68: (ns/day) (hour/ns) 68: Performance: 112.593 0.213 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (132 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 5 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 5 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps. 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.733 nm, buffer size 0.033 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.729 nm, buffer size 0.029 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.733 nm, buffer size 0.033 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.729 nm, buffer size 0.029 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.020 0.010 199.2 68: (ns/day) (hour/ns) 68: Performance: 148.530 0.162 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.010 199.2 68: (ns/day) (hour/ns) 68: Performance: 81.346 0.295 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 199.1 68: (ns/day) (hour/ns) 68: Performance: 90.396 0.265 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (66 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 5 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 5 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 68: 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps. 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.728 nm, buffer size 0.028 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.724 nm, buffer size 0.024 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.728 nm, buffer size 0.028 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.724 nm, buffer size 0.024 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.2 68: (ns/day) (hour/ns) 68: Performance: 163.285 0.147 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 68: 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.036 0.018 199.5 68: (ns/day) (hour/ns) 68: Performance: 42.672 0.562 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 68: 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.010 199.1 68: (ns/day) (hour/ns) 68: Performance: 81.480 0.295 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (91 ms) 68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (1226 ms total) 68: 68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: NVE simulation: will use the initial temperature of 294.908 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: NVE simulation: will use the initial temperature of 294.908 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps. 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.024 0.012 198.8 68: (ns/day) (hour/ns) 68: Performance: 120.967 0.198 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.025 0.012 198.0 68: (ns/day) (hour/ns) 68: Performance: 62.411 0.385 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.021 0.011 198.1 68: (ns/day) (hour/ns) 68: Performance: 71.953 0.334 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (70 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: NVE simulation: will use the initial temperature of 294.908 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: NVE simulation: will use the initial temperature of 294.908 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps. 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 294.908 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.756 nm, buffer size 0.056 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 294.908 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.756 nm, buffer size 0.056 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.027 0.013 199.0 68: (ns/day) (hour/ns) 68: Performance: 109.869 0.218 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.021 0.011 198.4 68: (ns/day) (hour/ns) 68: Performance: 73.254 0.328 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.020 0.010 198.3 68: (ns/day) (hour/ns) 68: Performance: 77.851 0.308 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (73 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: NVE simulation: will use the initial temperature of 294.908 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: NVE simulation: will use the initial temperature of 294.908 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps. 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.026 0.013 199.4 68: (ns/day) (hour/ns) 68: Performance: 114.501 0.210 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.035 0.017 199.5 68: (ns/day) (hour/ns) 68: Performance: 44.872 0.535 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.025 0.013 198.9 68: (ns/day) (hour/ns) 68: Performance: 62.075 0.387 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (74 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: NVE simulation: will use the initial temperature of 294.908 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: NVE simulation: will use the initial temperature of 294.908 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps. 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 294.908 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.756 nm, buffer size 0.056 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 294.908 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.756 nm, buffer size 0.056 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.032 0.016 199.6 68: (ns/day) (hour/ns) 68: Performance: 91.133 0.263 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.030 0.015 199.5 68: (ns/day) (hour/ns) 68: Performance: 51.437 0.467 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.051 0.026 199.3 68: (ns/day) (hour/ns) 68: Performance: 30.208 0.795 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (84 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps. 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.732 nm, buffer size 0.032 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.732 nm, buffer size 0.032 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.029 0.015 199.2 68: (ns/day) (hour/ns) 68: Performance: 99.680 0.241 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.030 0.015 198.9 68: (ns/day) (hour/ns) 68: Performance: 52.138 0.460 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.009 199.0 68: (ns/day) (hour/ns) 68: Performance: 82.025 0.293 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (80 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps. 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.028 0.014 199.2 68: (ns/day) (hour/ns) 68: Performance: 105.419 0.228 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.023 0.012 198.7 68: (ns/day) (hour/ns) 68: Performance: 65.802 0.365 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.010 198.9 68: (ns/day) (hour/ns) 68: Performance: 79.954 0.300 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (156 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps. 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.024 0.012 199.2 68: (ns/day) (hour/ns) 68: Performance: 123.207 0.195 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.021 0.011 198.5 68: (ns/day) (hour/ns) 68: Performance: 74.009 0.324 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 198.9 68: (ns/day) (hour/ns) 68: Performance: 88.044 0.273 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (64 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 20, rlist from 0.749 to 0.842 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps. 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.756 nm, buffer size 0.056 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.756 nm, buffer size 0.056 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.008 198.8 68: (ns/day) (hour/ns) 68: Performance: 172.997 0.139 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 20, rlist from 0.749 to 0.842 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.010 198.4 68: (ns/day) (hour/ns) 68: Performance: 81.844 0.293 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 198.8 68: (ns/day) (hour/ns) 68: Performance: 85.424 0.281 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (66 ms) 68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (672 ms total) 68: 68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 198.7 68: (ns/day) (hour/ns) 68: Performance: 165.643 0.145 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.012 0.006 198.9 68: (ns/day) (hour/ns) 68: Performance: 134.174 0.179 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.006 199.0 68: (ns/day) (hour/ns) 68: Performance: 121.857 0.197 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (32 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.008 198.7 68: (ns/day) (hour/ns) 68: Performance: 193.583 0.124 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.007 199.2 68: (ns/day) (hour/ns) 68: Performance: 105.574 0.227 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.012 0.006 199.0 68: (ns/day) (hour/ns) 68: Performance: 130.821 0.183 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (31 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 68: 1 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 68: 1 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.007 198.5 68: (ns/day) (hour/ns) 68: Performance: 224.397 0.107 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.006 199.0 68: (ns/day) (hour/ns) 68: Performance: 120.626 0.199 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.007 199.1 68: (ns/day) (hour/ns) 68: Performance: 114.861 0.209 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (30 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 68: 1 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 68: 1 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.007 198.5 68: (ns/day) (hour/ns) 68: Performance: 224.152 0.107 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.007 199.1 68: (ns/day) (hour/ns) 68: Performance: 117.807 0.204 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.007 199.1 68: (ns/day) (hour/ns) 68: Performance: 119.237 0.201 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (30 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.009 199.4 68: (ns/day) (hour/ns) 68: Performance: 154.727 0.155 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.6 68: (ns/day) (hour/ns) 68: Performance: 87.901 0.273 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.3 68: (ns/day) (hour/ns) 68: Performance: 84.890 0.283 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (38 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.2 68: (ns/day) (hour/ns) 68: Performance: 166.485 0.144 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.010 199.6 68: (ns/day) (hour/ns) 68: Performance: 80.188 0.299 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.3 68: (ns/day) (hour/ns) 68: Performance: 94.021 0.255 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (37 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 199.4 68: (ns/day) (hour/ns) 68: Performance: 172.677 0.139 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.008 199.4 68: (ns/day) (hour/ns) 68: Performance: 100.301 0.239 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.010 199.3 68: (ns/day) (hour/ns) 68: Performance: 81.053 0.296 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (36 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 198.9 68: (ns/day) (hour/ns) 68: Performance: 167.307 0.143 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.008 199.4 68: (ns/day) (hour/ns) 68: Performance: 100.400 0.239 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.1 68: (ns/day) (hour/ns) 68: Performance: 97.340 0.247 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (37 ms) 68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (274 ms total) 68: 68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.007 198.3 68: (ns/day) (hour/ns) 68: Performance: 198.947 0.121 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 198.9 68: (ns/day) (hour/ns) 68: Performance: 114.511 0.210 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.007 199.1 68: (ns/day) (hour/ns) 68: Performance: 106.539 0.225 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (33 ms) 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.020 0.010 199.3 68: (ns/day) (hour/ns) 68: Performance: 142.854 0.168 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.020 0.010 199.5 68: (ns/day) (hour/ns) 68: Performance: 78.852 0.304 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.0 68: (ns/day) (hour/ns) 68: Performance: 97.846 0.245 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (39 ms) 68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (72 ms total) 68: 68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 198.4 68: (ns/day) (hour/ns) 68: Performance: 208.368 0.115 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.011 0.006 198.7 68: (ns/day) (hour/ns) 68: Performance: 136.299 0.176 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 199.0 68: (ns/day) (hour/ns) 68: Performance: 113.919 0.211 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (31 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 198.6 68: (ns/day) (hour/ns) 68: Performance: 203.340 0.118 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.008 199.1 68: (ns/day) (hour/ns) 68: Performance: 103.490 0.232 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 199.1 68: (ns/day) (hour/ns) 68: Performance: 109.593 0.219 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (32 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 68: 1 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 68: 1 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 199.1 68: (ns/day) (hour/ns) 68: Performance: 210.676 0.114 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.007 199.0 68: (ns/day) (hour/ns) 68: Performance: 114.736 0.209 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.007 199.0 68: (ns/day) (hour/ns) 68: Performance: 115.048 0.209 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (29 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 68: 1 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 68: 1 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.008 199.1 68: (ns/day) (hour/ns) 68: Performance: 195.351 0.123 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.006 199.0 68: (ns/day) (hour/ns) 68: Performance: 122.162 0.196 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 199.1 68: (ns/day) (hour/ns) 68: Performance: 114.062 0.210 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (29 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 199.5 68: (ns/day) (hour/ns) 68: Performance: 167.685 0.143 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.008 199.5 68: (ns/day) (hour/ns) 68: Performance: 93.268 0.257 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 199.3 68: (ns/day) (hour/ns) 68: Performance: 91.392 0.263 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (35 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.5 68: (ns/day) (hour/ns) 68: Performance: 178.672 0.134 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 199.5 68: (ns/day) (hour/ns) 68: Performance: 90.966 0.264 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 199.2 68: (ns/day) (hour/ns) 68: Performance: 89.163 0.269 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (35 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.021 0.010 199.5 68: (ns/day) (hour/ns) 68: Performance: 142.418 0.169 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.008 199.4 68: (ns/day) (hour/ns) 68: Performance: 93.268 0.257 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.010 199.3 68: (ns/day) (hour/ns) 68: Performance: 80.696 0.297 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (38 ms) 68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (232 ms total) 68: 68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 68: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: MTTK coupling is deprecated and will soon be removed 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: MTTK coupling is deprecated and will soon be removed 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.021 0.010 199.5 68: (ns/day) (hour/ns) 68: Performance: 141.946 0.169 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.009 199.5 68: (ns/day) (hour/ns) 68: Performance: 83.045 0.289 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.020 0.010 199.2 68: (ns/day) (hour/ns) 68: Performance: 77.660 0.309 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (39 ms) 68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (39 ms total) 68: 68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Pull group 1 'FirstWaterMolecule' has 3 atoms 68: Pull group 2 'SecondWaterMolecule' has 3 atoms 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: Pull group natoms pbc atom distance at start reference at t=0 68: 1 3 2 68: 2 3 5 1.112 nm 1.000 nm 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Pull group 1 'FirstWaterMolecule' has 3 atoms 68: Pull group 2 'SecondWaterMolecule' has 3 atoms 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: Pull group natoms pbc atom distance at start reference at t=0 68: 1 3 2 68: 2 3 5 1.112 nm 1.000 nm 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.877 nm, buffer size 0.177 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.862 nm, buffer size 0.162 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.877 nm, buffer size 0.177 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.862 nm, buffer size 0.162 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.021 0.010 199.1 68: (ns/day) (hour/ns) 68: Performance: 141.233 0.170 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.010 199.1 68: (ns/day) (hour/ns) 68: Performance: 80.062 0.300 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.1 68: (ns/day) (hour/ns) 68: Performance: 83.918 0.286 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (40 ms) 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Pull group 1 'FirstWaterMolecule' has 3 atoms 68: Pull group 2 'SecondWaterMolecule' has 3 atoms 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: Pull group natoms pbc atom distance at start reference at t=0 68: 1 3 2 68: 2 3 5 1.112 nm 1.000 nm 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Pull group 1 'FirstWaterMolecule' has 3 atoms 68: Pull group 2 'SecondWaterMolecule' has 3 atoms 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: Pull group natoms pbc atom distance at start reference at t=0 68: 1 3 2 68: 2 3 5 1.112 nm 1.000 nm 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.877 nm, buffer size 0.177 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.862 nm, buffer size 0.162 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.877 nm, buffer size 0.177 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.862 nm, buffer size 0.162 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.020 0.010 199.3 68: (ns/day) (hour/ns) 68: Performance: 143.077 0.168 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.021 0.011 199.6 68: (ns/day) (hour/ns) 68: Performance: 73.502 0.327 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.028 0.014 199.6 68: (ns/day) (hour/ns) 68: Performance: 56.405 0.425 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (45 ms) 68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (85 ms total) 68: 68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 68: Setting the AWH bias MC random seed to -1493172355 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Pull group 1 'C_&_r_1' has 1 atoms 68: Pull group 2 'N_&_r_2' has 1 atoms 68: Pull group 3 'CA' has 1 atoms 68: Pull group 4 'C_&_r_2' has 1 atoms 68: Pull group 5 'N_&_r_3' has 1 atoms 68: Number of degrees of freedom in T-Coupling group System is 51.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: Pull group natoms pbc atom distance at start reference at t=0 68: 1 1 0 68: 2 1 0 179.098 deg 0.000 deg 68: 2 1 0 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs 68: Setting the AWH bias MC random seed to 985561087 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Pull group 1 'C_&_r_1' has 1 atoms 68: Pull group 2 'N_&_r_2' has 1 atoms 68: Pull group 3 'CA' has 1 atoms 68: Pull group 4 'C_&_r_2' has 1 atoms 68: Pull group 5 'N_&_r_3' has 1 atoms 68: Number of degrees of freedom in T-Coupling group System is 51.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: Pull group natoms pbc atom distance at start reference at t=0 68: 1 1 0 68: 2 1 0 179.098 deg 0.000 deg 68: 2 1 0 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine-dipeptide' 68: 16 steps, 0.0 ps. 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.024 0.012 198.9 68: (ns/day) (hour/ns) 68: Performance: 121.611 0.197 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine-dipeptide' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.026 0.013 199.0 68: (ns/day) (hour/ns) 68: Performance: 60.460 0.397 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine-dipeptide' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.028 0.014 199.1 68: (ns/day) (hour/ns) 68: Performance: 54.993 0.436 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (69 ms) 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: Setting the AWH bias MC random seed to 1588963679 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Pull group 1 'C_&_r_1' has 1 atoms 68: Pull group 2 'N_&_r_2' has 1 atoms 68: Pull group 3 'CA' has 1 atoms 68: Pull group 4 'C_&_r_2' has 1 atoms 68: Pull group 5 'N_&_r_3' has 1 atoms 68: Number of degrees of freedom in T-Coupling group System is 51.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: Pull group natoms pbc atom distance at start reference at t=0 68: 1 1 0 68: 2 1 0 179.098 deg 0.000 deg 68: 2 1 0 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs 68: Setting the AWH bias MC random seed to -2359579 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Pull group 1 'C_&_r_1' has 1 atoms 68: Pull group 2 'N_&_r_2' has 1 atoms 68: Pull group 3 'CA' has 1 atoms 68: Pull group 4 'C_&_r_2' has 1 atoms 68: Pull group 5 'N_&_r_3' has 1 atoms 68: Number of degrees of freedom in T-Coupling group System is 51.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: Pull group natoms pbc atom distance at start reference at t=0 68: 1 1 0 68: 2 1 0 179.098 deg 0.000 deg 68: 2 1 0 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine-dipeptide' 68: 16 steps, 0.0 ps. 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.029 0.015 199.1 68: (ns/day) (hour/ns) 68: Performance: 101.141 0.237 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine-dipeptide' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.029 0.015 199.2 68: (ns/day) (hour/ns) 68: Performance: 53.346 0.450 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine-dipeptide' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.026 0.013 198.5 68: (ns/day) (hour/ns) 68: Performance: 59.509 0.403 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (71 ms) 68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (141 ms total) 68: 68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 68: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps. 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.025 0.012 199.3 68: (ns/day) (hour/ns) 68: Performance: 119.045 0.202 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.035 0.018 199.7 68: (ns/day) (hour/ns) 68: Performance: 43.814 0.548 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.023 0.012 198.8 68: (ns/day) (hour/ns) 68: Performance: 67.432 0.356 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (77 ms) 68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (77 ms total) 68: 68: [----------] 3 tests from Checking/InitialConstraintsTest 68: [ RUN ] Checking/InitialConstraintsTest.Works/0 68: Number of degrees of freedom in T-Coupling group rest is 11.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_input.mdp]: 68: NVE simulation: will use the initial temperature of 1141.954 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. 68: Setting the LD random seed to -1208573083 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.0001 kJ/mol/ps at 1141.95 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.126 nm, buffer size 0.126 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.110 nm, buffer size 0.110 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.009 0.005 197.7 68: (ns/day) (hour/ns) 68: Performance: 36.718 0.654 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (9 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/1 68: Number of degrees of freedom in T-Coupling group rest is 11.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_input.mdp]: 68: NVE simulation: will use the initial temperature of 1141.954 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. 68: Setting the LD random seed to 1697628159 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.0001 kJ/mol/ps at 1141.95 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.126 nm, buffer size 0.126 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.110 nm, buffer size 0.110 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.010 0.005 198.8 68: (ns/day) (hour/ns) 68: Performance: 33.437 0.718 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (9 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: 68: Integrator method md-vv-avek is implemented primarily for validation 68: purposes; for molecular dynamics, you should probably be using md or 68: md-vv 68: 68: Number of degrees of freedom in T-Coupling group rest is 11.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: 68: NVE simulation: will use the initial temperature of 1141.954 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. 68: Setting the LD random seed to 1823729375 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.0001 kJ/mol/ps at 1141.95 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.126 nm, buffer size 0.126 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.110 nm, buffer size 0.110 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.011 0.006 198.1 68: (ns/day) (hour/ns) 68: Performance: 29.893 0.803 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (10 ms) 68: [----------] 3 tests from Checking/InitialConstraintsTest (30 ms total) 68: 68: [----------] Global test environment tear-down 68: [==========] 76 tests from 13 test suites ran. (3409 ms total) 68: [ PASSED ] 76 tests. 68/92 Test #68: MdrunIOTests .............................. Passed 3.42 sec test 69 Start 69: MdrunTestsOneRank 69: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-test "-ntomp" "2" "-ntmpi" "1" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunTestsOneRank.xml" 69: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 69: Test timeout computed to be: 600 69: [==========] Running 29 tests from 8 test suites. 69: [----------] Global test environment set-up. 69: [----------] 1 test from CompelTest 69: [ RUN ] CompelTest.SwapCanRun 69: Generating 1-4 interactions: fudge = 0.5 69: Split0 group 'Ch0' contains 83 atoms. 69: Split1 group 'Ch1' contains 83 atoms. 69: Solvent group 'SOL' contains 11931 atoms. 69: Swap group 'NA+' contains 19 atoms. 69: Swap group 'CL-' contains 19 atoms. 69: Number of degrees of freedom in T-Coupling group System is 27869.00 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 69: Removing center of mass motion in the presence of position restraints 69: might cause artifacts. When you are using position restraints to 69: equilibrate a macro-molecule, the artifacts are usually negligible. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 2 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Update groups can not be used for this system because there are three or more consecutively coupled constraints 69: 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: SWAP: Determining initial numbers of ions per compartment. 69: SWAP: Setting pointers for checkpoint writing 69: SWAP: Channel 0 flux history for ion type NA+ (charge 1): 0 molecules 69: SWAP: Channel 1 flux history for ion type NA+ (charge 1): 0 molecules 69: SWAP: Channel 0 flux history for ion type CL- (charge -1): 0 molecules 69: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 69: starting mdrun 'Channel_coco in octane membrane' 69: 2 steps, 0.0 ps. 69: Setting the LD random seed to -214011137 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: 69: Generated 330891 of the 330891 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'Protein' 69: 69: turning all bonds into constraints... 69: 69: Excluding 3 bonded neighbours molecule type 'OCT' 69: 69: turning all bonds into constraints... 69: 69: Excluding 1 bonded neighbours molecule type 'NA' 69: 69: turning all bonds into constraints... 69: 69: Excluding 1 bonded neighbours molecule type 'CL' 69: 69: turning all bonds into constraints... 69: 69: Excluding 3 bonded neighbours molecule type 'Protein' 69: 69: Excluding 3 bonded neighbours molecule type 'OCT' 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: turning all bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/OctaneSandwich.gro' 69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 69: 69: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 1 Mb of data 69: 69: Writing final coordinates. 69: 69: NOTE: 35 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.205 0.102 199.8 69: (ns/day) (hour/ns) 69: Performance: 12.647 1.898 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 69: 69: Update groups can not be used for this system because there are three or more consecutively coupled constraints 69: 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: SWAP: Setting pointers for checkpoint writing 69: SWAP: Copying channel fluxes from checkpoint file data 69: SWAP: Channel 0 flux history for ion type NA+ (charge 1): 0 molecules 69: SWAP: Channel 1 flux history for ion type NA+ (charge 1): 0 molecules 69: SWAP: Channel 0 flux history for ion type CL- (charge -1): 0 molecules 69: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 69: starting mdrun 'Channel_coco in octane membrane' 69: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 69: 69: Writing final coordinates. 69: 69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.139 0.070 199.8 69: (ns/day) (hour/ns) 69: Performance: 18.605 1.290 69: [ OK ] CompelTest.SwapCanRun (482 ms) 69: [----------] 1 test from CompelTest (483 ms total) 69: 69: [----------] 6 tests from BondedInteractionsTest 69: [ RUN ] BondedInteractionsTest.NormalBondWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_input.mdp]: 69: For a correct single-point energy evaluation with nsteps = 0, use 69: continuation = yes to avoid constraining the input coordinates. 69: 69: 69: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 69: In moleculetype 'butane' 2 atoms are not bound by a potential or 69: constraint to any other atom in the same moleculetype. Although 69: technically this might not cause issues in a simulation, this often means 69: that the user forgot to add a bond/potential/constraint or put multiple 69: molecules in the same moleculetype definition by mistake. Run with -v to 69: get information for each atom. 69: 69: Number of degrees of freedom in T-Coupling group rest is 9.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_input.mdp]: 69: NVE simulation with an initial temperature of zero: will use a Verlet 69: buffer of 10%. Check your energy drift! 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 69: 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: 69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.001 0.000 186.0 69: (ns/day) (hour/ns) 69: Performance: 301.237 0.080 69: Setting the LD random seed to -201860737 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'butane' 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 69: For a correct single-point energy evaluation with nsteps = 0, use 69: continuation = yes to avoid constraining the input coordinates. 69: 69: 69: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 69: In moleculetype 'butane' 2 atoms are not bound by a potential or 69: constraint to any other atom in the same moleculetype. Although 69: technically this might not cause issues in a simulation, this often means 69: that the user forgot to add a bond/potential/constraint or put multiple 69: molecules in the same moleculetype definition by mistake. Run with -v to 69: get information for each atom. 69: 69: Number of degrees of freedom in T-Coupling group rest is 9.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 69: NVE simulation with an initial temperature of zero: will use a Verlet 69: buffer of 10%. Check your energy drift! 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 69: 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: 69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.000 0.000 184.3 69: (ns/day) (hour/ns) 69: Performance: 373.211 0.064 69: Setting the LD random seed to -806486090 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'butane' 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms) 69: [ RUN ] BondedInteractionsTest.NormalAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 69: For a correct single-point energy evaluation with nsteps = 0, use 69: continuation = yes to avoid constraining the input coordinates. 69: 69: 69: NOTE 2 [file BondedInteractionsTest_NormalAngleWorks_butane1.top, line 31]: 69: In moleculetype 'butane' 4 atoms are not bound by a potential or 69: constraint to any other atom in the same moleculetype. Although 69: technically this might not cause issues in a simulation, this often means 69: that the user forgot to add a bond/potential/constraint or put multiple 69: molecules in the same moleculetype definition by mistake. Run with -v to 69: get information for each atom. 69: 69: Number of degrees of freedom in T-Coupling group rest is 9.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 69: NVE simulation with an initial temperature of zero: will use a Verlet 69: buffer of 10%. Check your energy drift! 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 69: 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: 69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.000 0.000 184.6 69: (ns/day) (hour/ns) 69: Performance: 378.275 0.063 69: Setting the LD random seed to -1073856518 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'butane' 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 69: For a correct single-point energy evaluation with nsteps = 0, use 69: continuation = yes to avoid constraining the input coordinates. 69: 69: 69: NOTE 2 [file BondedInteractionsTest_TabulatedAngleWorks_butane1.top, line 31]: 69: In moleculetype 'butane' 4 atoms are not bound by a potential or 69: constraint to any other atom in the same moleculetype. Although 69: technically this might not cause issues in a simulation, this often means 69: that the user forgot to add a bond/potential/constraint or put multiple 69: molecules in the same moleculetype definition by mistake. Run with -v to 69: get information for each atom. 69: 69: Number of degrees of freedom in T-Coupling group rest is 9.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 69: NVE simulation with an initial temperature of zero: will use a Verlet 69: buffer of 10%. Check your energy drift! 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 69: 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: 69: NOTE: 14 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.000 0.000 184.4 69: (ns/day) (hour/ns) 69: Performance: 357.384 0.067 69: Setting the LD random seed to -56632337 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'butane' 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (5 ms) 69: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 69: For a correct single-point energy evaluation with nsteps = 0, use 69: continuation = yes to avoid constraining the input coordinates. 69: 69: 69: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_butane1.top, line 31]: 69: In moleculetype 'butane' 4 atoms are not bound by a potential or 69: constraint to any other atom in the same moleculetype. Although 69: technically this might not cause issues in a simulation, this often means 69: that the user forgot to add a bond/potential/constraint or put multiple 69: molecules in the same moleculetype definition by mistake. Run with -v to 69: get information for each atom. 69: 69: Number of degrees of freedom in T-Coupling group rest is 9.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 69: NVE simulation with an initial temperature of zero: will use a Verlet 69: buffer of 10%. Check your energy drift! 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 69: 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: 69: NOTE: 14 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.000 0.000 184.4 69: (ns/day) (hour/ns) 69: Performance: 357.384 0.067 69: Setting the LD random seed to -306288009 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'butane' 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 69: For a correct single-point energy evaluation with nsteps = 0, use 69: continuation = yes to avoid constraining the input coordinates. 69: 69: 69: NOTE 2 [file BondedInteractionsTest_TabulatedDihedralWorks_butane1.top, line 31]: 69: In moleculetype 'butane' 4 atoms are not bound by a potential or 69: constraint to any other atom in the same moleculetype. Although 69: technically this might not cause issues in a simulation, this often means 69: that the user forgot to add a bond/potential/constraint or put multiple 69: molecules in the same moleculetype definition by mistake. Run with -v to 69: get information for each atom. 69: 69: Number of degrees of freedom in T-Coupling group rest is 9.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 69: NVE simulation with an initial temperature of zero: will use a Verlet 69: buffer of 10%. Check your energy drift! 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 69: 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: 69: NOTE: 14 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.000 0.000 186.2 69: (ns/day) (hour/ns) 69: Performance: 500.536 0.048 69: Setting the LD random seed to 1543479167 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'butane' 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) 69: [----------] 6 tests from BondedInteractionsTest (29 ms total) 69: 69: [----------] 2 tests from BoxDeformationTest 69: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (10) 69: 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: 69: For a correct single-point energy evaluation with nsteps = 0, use 69: continuation = yes to avoid constraining the input coordinates. 69: 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Argon' 69: 0 steps, 0.0 ps. 69: 69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.000 0.000 163.2 69: (ns/day) (hour/ns) 69: Performance: 1128.934 0.021 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1984432337 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: Setting gen_seed to 1442015231 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (3 ms) 69: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (10) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: Number of degrees of freedom in T-Coupling group rest is 1293.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: There were 2 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 20 steps, 0.0 ps. 69: Setting the LD random seed to -811401857 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: 69: Generated 330891 of the 330891 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216.gro' 69: 69: The largest distance between excluded atoms is 0.152 nm between atom 41 and 42 69: Calculating fourier grid dimensions for X Y Z 69: Using a fourier grid of 16x16x16, spacing 0.116 0.116 0.116 69: 69: Estimate for the relative computational load of the PME mesh part: 0.20 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.044 0.022 199.5 69: (ns/day) (hour/ns) 69: Performance: 164.160 0.146 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (256 ms) 69: [----------] 2 tests from BoxDeformationTest (260 ms total) 69: 69: [----------] 1 test from PositionRestraintCommTest 69: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using 69: verlet-buffer-tolerance. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (10) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 69: 13489 atoms are not part of any of the VCM groups 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 69: 13489 atoms are not part of any center of mass motion removal group. 69: This may lead to artifacts. 69: In most cases one should use one group for the whole system. 69: 69: Number of degrees of freedom in T-Coupling group System is 29527.73 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 69: Removing center of mass motion in the presence of position restraints 69: might cause artifacts. When you are using position restraints to 69: equilibrate a macro-molecule, the artifacts are usually negligible. 69: 69: 69: There were 4 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Changing nstlist from 10 to 20, rlist from 0.965 to 1.066 69: 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Channel_coco in octane membrane' 69: 10 steps, 0.0 ps. 69: Setting the LD random seed to 1870135287 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: 69: Generated 330891 of the 330891 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'Protein' 69: 69: Excluding 3 bonded neighbours molecule type 'OCT' 69: 69: Excluding 1 bonded neighbours molecule type 'NA' 69: 69: Excluding 1 bonded neighbours molecule type 'CL' 69: 69: Excluding 3 bonded neighbours molecule type 'Protein' 69: 69: Excluding 3 bonded neighbours molecule type 'OCT' 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/OctaneSandwich.gro' 69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.990 nm, buffer size 0.090 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.965 nm, buffer size 0.065 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: Chain0: 2.207 2.168 7.330 69: Chain1: 2.228 2.186 2.401 69: Chain0: 2.207 2.168 7.330 69: Chain1: 2.228 2.186 2.401 69: 69: This run will generate roughly 1 Mb of data 69: 69: Writing final coordinates. 69: 69: NOTE: 13 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.206 0.103 199.9 69: (ns/day) (hour/ns) 69: Performance: 18.444 1.301 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (395 ms) 69: [----------] 1 test from PositionRestraintCommTest (395 ms total) 69: 69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 2 [file ala.top, line 256]: 69: For energy conservation with LINCS, lincs_iter should be 2 or larger. 69: 69: 69: Number of degrees of freedom in T-Coupling group rest is 54.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: The optimal PME mesh load for parallel simulations is below 0.5 69: and for highly parallel simulations between 0.25 and 0.33, 69: for higher performance, increase the cut-off and the PME grid spacing. 69: 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. 69: Setting the LD random seed to -372381427 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: 69: Generated 2211 of the 2211 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 69: 69: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 69: Calculating fourier grid dimensions for X Y Z 69: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 69: 69: Estimate for the relative computational load of the PME mesh part: 0.94 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.016 0.008 198.2 69: (ns/day) (hour/ns) 69: Performance: 52.169 0.460 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 2 [file ala.top, line 256]: 69: For energy conservation with LINCS, lincs_iter should be 2 or larger. 69: 69: 69: Number of degrees of freedom in T-Coupling group rest is 54.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: The optimal PME mesh load for parallel simulations is below 0.5 69: and for highly parallel simulations between 0.25 and 0.33, 69: for higher performance, increase the cut-off and the PME grid spacing. 69: 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. 69: Setting the LD random seed to -1157824681 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: 69: Generated 2211 of the 2211 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 69: 69: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 69: Calculating fourier grid dimensions for X Y Z 69: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 69: 69: Estimate for the relative computational load of the PME mesh part: 0.94 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.015 0.007 198.3 69: (ns/day) (hour/ns) 69: Performance: 58.662 0.409 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) 69: 69: 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (352 ms) 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 2 [file ala.top, line 256]: 69: For energy conservation with LINCS, lincs_iter should be 2 or larger. 69: 69: 69: Number of degrees of freedom in T-Coupling group rest is 54.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: The optimal PME mesh load for parallel simulations is below 0.5 69: and for highly parallel simulations between 0.25 and 0.33, 69: for higher performance, increase the cut-off and the PME grid spacing. 69: 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. 69: Setting the LD random seed to -152064098 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: 69: Generated 2211 of the 2211 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 69: 69: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 69: Calculating fourier grid dimensions for X Y Z 69: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 69: 69: Estimate for the relative computational load of the PME mesh part: 0.94 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.017 0.008 198.4 69: (ns/day) (hour/ns) 69: Performance: 51.696 0.464 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 2 [file ala.top, line 256]: 69: For energy conservation with LINCS, lincs_iter should be 2 or larger. 69: 69: 69: Number of degrees of freedom in T-Coupling group rest is 54.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: The optimal PME mesh load for parallel simulations is below 0.5 69: and for highly parallel simulations between 0.25 and 0.33, 69: for higher performance, increase the cut-off and the PME grid spacing. 69: 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 69: Can not increase nstlist because an NVE ensemble is used 69: 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. 69: Setting the LD random seed to -1073762306 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: 69: Generated 2211 of the 2211 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 69: 69: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 69: Calculating fourier grid dimensions for X Y Z 69: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 69: 69: Estimate for the relative computational load of the PME mesh part: 0.94 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.036 0.018 199.2 69: (ns/day) (hour/ns) 69: Performance: 24.226 0.991 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (55 ms) 69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (407 ms total) 69: 69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: Generating 1-4 interactions: fudge = 0.5 69: Pull group 1 'FirstWaterMolecule' has 3 atoms 69: Pull group 2 'SecondWaterMolecule' has 3 atoms 69: Number of degrees of freedom in T-Coupling group rest is 9.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: Pull group natoms pbc atom distance at start reference at t=0 69: 1 3 2 69: 2 3 5 1.112 nm 1.000 nm 69: 69: There was 1 NOTE 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. 69: Setting the LD random seed to -29622529 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Generated 3 of the 3 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.023 0.011 198.8 69: (ns/day) (hour/ns) 69: Performance: 38.085 0.630 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: Generating 1-4 interactions: fudge = 0.5 69: Pull group 1 'FirstWaterMolecule' has 3 atoms 69: Pull group 2 'SecondWaterMolecule' has 3 atoms 69: Number of degrees of freedom in T-Coupling group rest is 9.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: Pull group natoms pbc atom distance at start reference at t=0 69: 1 3 2 69: 2 3 5 1.112 nm 1.000 nm 69: 69: There was 1 NOTE 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 69: Can not increase nstlist because an NVE ensemble is used 69: 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. 69: Setting the LD random seed to -604129439 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Generated 3 of the 3 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.019 0.010 198.5 69: (ns/day) (hour/ns) 69: Performance: 44.709 0.537 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (31 ms) 69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (31 ms total) 69: 69: [----------] 12 tests from FreezeWorks/FreezeGroupTest 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 69: There are 5 atoms that are fully frozen and part of COMM removal 69: group(s), removing these atoms from the COMM removal group(s) 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 69: There are 3 atoms that are frozen along less then 3 dimensions and part 69: of COMM removal group(s), due to limitations in the code these still 69: contribute to the mass of the COM along frozen dimensions and therefore 69: the COMM correction will be too small. 69: 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 69: NVE simulation: will use the initial temperature of 246.451 K for 69: determining the Verlet buffer size 69: 69: 69: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 5 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Alanine-dipeptide' 69: 8 steps, 0.0 ps. 69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 69: 69: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.020 0.010 198.8 69: (ns/day) (hour/ns) 69: Performance: 78.189 0.307 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (19 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 69: There are 5 atoms that are fully frozen and part of COMM removal 69: group(s), removing these atoms from the COMM removal group(s) 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 69: There are 3 atoms that are frozen along less then 3 dimensions and part 69: of COMM removal group(s), due to limitations in the code these still 69: contribute to the mass of the COM along frozen dimensions and therefore 69: the COMM correction will be too small. 69: 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 69: NVE simulation: will use the initial temperature of 246.451 K for 69: determining the Verlet buffer size 69: 69: 69: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 5 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Alanine-dipeptide' 69: 8 steps, 0.0 ps. 69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 69: 69: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.014 0.007 198.3 69: (ns/day) (hour/ns) 69: Performance: 109.693 0.219 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (16 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 69: There are 5 atoms that are fully frozen and part of COMM removal 69: group(s), removing these atoms from the COMM removal group(s) 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 69: There are 3 atoms that are frozen along less then 3 dimensions and part 69: of COMM removal group(s), due to limitations in the code these still 69: contribute to the mass of the COM along frozen dimensions and therefore 69: the COMM correction will be too small. 69: 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 69: NVE simulation: will use the initial temperature of 246.451 K for 69: determining the Verlet buffer size 69: 69: 69: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 5 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Alanine-dipeptide' 69: 8 steps, 0.0 ps. 69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 69: 69: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.014 0.007 198.7 69: (ns/day) (hour/ns) 69: Performance: 113.337 0.212 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (16 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 69: There are 5 atoms that are fully frozen and part of COMM removal 69: group(s), removing these atoms from the COMM removal group(s) 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 69: There are 3 atoms that are frozen along less then 3 dimensions and part 69: of COMM removal group(s), due to limitations in the code these still 69: contribute to the mass of the COM along frozen dimensions and therefore 69: the COMM correction will be too small. 69: 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 69: NVE simulation: will use the initial temperature of 246.451 K for 69: determining the Verlet buffer size 69: 69: 69: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 5 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Alanine-dipeptide' 69: 8 steps, 0.0 ps. 69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 69: 69: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.016 0.008 198.5 69: (ns/day) (hour/ns) 69: Performance: 93.605 0.256 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (18 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 69: There are 5 atoms that are fully frozen and part of COMM removal 69: group(s), removing these atoms from the COMM removal group(s) 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 69: There are 3 atoms that are frozen along less then 3 dimensions and part 69: of COMM removal group(s), due to limitations in the code these still 69: contribute to the mass of the COM along frozen dimensions and therefore 69: the COMM correction will be too small. 69: 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 69: NVE simulation: will use the initial temperature of 246.451 K for 69: determining the Verlet buffer size 69: 69: 69: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 5 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Alanine-dipeptide' 69: 8 steps, 0.0 ps. 69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 69: 69: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.014 0.007 198.1 69: (ns/day) (hour/ns) 69: Performance: 108.525 0.221 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (17 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 69: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 69: Parrinello-Rahman is not implemented in md-vv. 69: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 69: There are 5 atoms that are fully frozen and part of COMM removal 69: group(s), removing these atoms from the COMM removal group(s) 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 69: There are 3 atoms that are frozen along less then 3 dimensions and part 69: of COMM removal group(s), due to limitations in the code these still 69: contribute to the mass of the COM along frozen dimensions and therefore 69: the COMM correction will be too small. 69: 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 4 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 69: 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Alanine-dipeptide' 69: 8 steps, 0.0 ps. 69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 69: 69: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.013 0.006 198.1 69: (ns/day) (hour/ns) 69: Performance: 122.153 0.196 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (19 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 69: There are 5 atoms that are fully frozen and part of COMM removal 69: group(s), removing these atoms from the COMM removal group(s) 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 69: There are 3 atoms that are frozen along less then 3 dimensions and part 69: of COMM removal group(s), due to limitations in the code these still 69: contribute to the mass of the COM along frozen dimensions and therefore 69: the COMM correction will be too small. 69: 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 4 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 69: 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Alanine-dipeptide' 69: 8 steps, 0.0 ps. 69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 69: 69: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.013 0.006 198.6 69: (ns/day) (hour/ns) 69: Performance: 122.044 0.197 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (18 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 69: There are 5 atoms that are fully frozen and part of COMM removal 69: group(s), removing these atoms from the COMM removal group(s) 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 69: There are 3 atoms that are frozen along less then 3 dimensions and part 69: of COMM removal group(s), due to limitations in the code these still 69: contribute to the mass of the COM along frozen dimensions and therefore 69: the COMM correction will be too small. 69: 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 4 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 69: 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Alanine-dipeptide' 69: 8 steps, 0.0 ps. 69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 69: 69: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.013 0.006 198.6 69: (ns/day) (hour/ns) 69: Performance: 121.394 0.198 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (17 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 69: There are 5 atoms that are fully frozen and part of COMM removal 69: group(s), removing these atoms from the COMM removal group(s) 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 69: There are 3 atoms that are frozen along less then 3 dimensions and part 69: of COMM removal group(s), due to limitations in the code these still 69: contribute to the mass of the COM along frozen dimensions and therefore 69: the COMM correction will be too small. 69: 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 4 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 69: 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Alanine-dipeptide' 69: 8 steps, 0.0 ps. 69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 69: 69: turning H bonds into constraints... 69: 69: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.013 0.007 198.9 69: (ns/day) (hour/ns) 69: Performance: 116.299 0.206 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (35 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 69: There are 5 atoms that are fully frozen and part of COMM removal 69: group(s), removing these atoms from the COMM removal group(s) 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 69: There are 3 atoms that are frozen along less then 3 dimensions and part 69: of COMM removal group(s), due to limitations in the code these still 69: contribute to the mass of the COM along frozen dimensions and therefore 69: the COMM correction will be too small. 69: 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 4 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 69: 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Alanine-dipeptide' 69: 8 steps, 0.0 ps. 69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 69: 69: turning H bonds into constraints... 69: 69: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.014 0.007 198.7 69: (ns/day) (hour/ns) 69: Performance: 110.294 0.218 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (34 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 69: There are 5 atoms that are fully frozen and part of COMM removal 69: group(s), removing these atoms from the COMM removal group(s) 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 69: There are 3 atoms that are frozen along less then 3 dimensions and part 69: of COMM removal group(s), due to limitations in the code these still 69: contribute to the mass of the COM along frozen dimensions and therefore 69: the COMM correction will be too small. 69: 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 4 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 69: 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Alanine-dipeptide' 69: 8 steps, 0.0 ps. 69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 69: 69: turning H bonds into constraints... 69: 69: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.013 0.007 198.7 69: (ns/day) (hour/ns) 69: Performance: 116.615 0.206 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (33 ms) 69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (246 ms total) 69: 69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 69: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: Net Acceleration in X direction, will not be corrected 69: Net Acceleration in Y direction, will not be corrected 69: Net Acceleration in Z direction, will not be corrected 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 8 steps, 0.0 ps. 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Generated 3 of the 3 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: Setting gen_seed to 1876950525 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.012 0.006 198.9 69: (ns/day) (hour/ns) 69: Performance: 254.585 0.094 69: 69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (10 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 69: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 69: Net Acceleration in X direction, will not be corrected 69: Net Acceleration in Y direction, will not be corrected 69: Net Acceleration in Z direction, will not be corrected 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because verlet-buffer-tolerance is not set or used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 8 steps, 0.0 ps. 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Generated 3 of the 3 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: Setting gen_seed to 1609753548 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.013 0.006 199.0 69: (ns/day) (hour/ns) 69: Performance: 241.619 0.099 69: 69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (10 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 69: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: Net Acceleration in X direction, will not be corrected 69: Net Acceleration in Y direction, will not be corrected 69: Net Acceleration in Z direction, will not be corrected 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 8 steps, 0.0 ps. 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Generated 3 of the 3 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: Setting gen_seed to -286261405 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.014 0.007 199.0 69: (ns/day) (hour/ns) 69: Performance: 227.837 0.105 69: 69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (10 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 69: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 69: Net Acceleration in X direction, will not be corrected 69: Net Acceleration in Y direction, will not be corrected 69: Net Acceleration in Z direction, will not be corrected 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because verlet-buffer-tolerance is not set or used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 8 steps, 0.0 ps. 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Generated 3 of the 3 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: Setting gen_seed to -81281317 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.013 0.006 199.0 69: (ns/day) (hour/ns) 69: Performance: 241.172 0.100 69: 69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (10 ms) 69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (41 ms total) 69: 69: [----------] Global test environment tear-down 69: [==========] 29 tests from 8 test suites ran. (2107 ms total) 69: [ PASSED ] 28 tests. 69: [ SKIPPED ] 1 test, listed below: 69: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 69/92 Test #69: MdrunTestsOneRank ......................... Passed 2.12 sec test 70 Start 70: MdrunTestsTwoRanks 70: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-test "-ntomp" "2" "-ntmpi" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunTestsTwoRanks.xml" 70: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 70: Test timeout computed to be: 600 70: [==========] Running 29 tests from 8 test suites. 70: [----------] Global test environment set-up. 70: [----------] 1 test from CompelTest 70: [ RUN ] CompelTest.SwapCanRun 70: Generating 1-4 interactions: fudge = 0.5 70: Split0 group 'Ch0' contains 83 atoms. 70: Split1 group 'Ch1' contains 83 atoms. 70: Solvent group 'SOL' contains 11931 atoms. 70: Swap group 'NA+' contains 19 atoms. 70: Swap group 'CL-' contains 19 atoms. 70: Number of degrees of freedom in T-Coupling group System is 27869.00 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 70: Removing center of mass motion in the presence of position restraints 70: might cause artifacts. When you are using position restraints to 70: equilibrate a macro-molecule, the artifacts are usually negligible. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 2 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Update groups can not be used for this system because there are three or more consecutively coupled constraints 70: 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: SWAP: Determining initial numbers of ions per compartment. 70: SWAP: Setting pointers for checkpoint writing 70: SWAP: Channel 0 flux history for ion type NA+ (charge 1): 0 molecules 70: SWAP: Channel 1 flux history for ion type NA+ (charge 1): 0 molecules 70: SWAP: Channel 0 flux history for ion type CL- (charge -1): 0 molecules 70: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 70: starting mdrun 'Channel_coco in octane membrane' 70: 2 steps, 0.0 ps. 70: Setting the LD random seed to 1054332789 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: 70: Generated 330891 of the 330891 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Protein' 70: 70: turning all bonds into constraints... 70: 70: Excluding 3 bonded neighbours molecule type 'OCT' 70: 70: turning all bonds into constraints... 70: 70: Excluding 1 bonded neighbours molecule type 'NA' 70: 70: turning all bonds into constraints... 70: 70: Excluding 1 bonded neighbours molecule type 'CL' 70: 70: turning all bonds into constraints... 70: 70: Excluding 3 bonded neighbours molecule type 'Protein' 70: 70: Excluding 3 bonded neighbours molecule type 'OCT' 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning all bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/OctaneSandwich.gro' 70: 70: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 70: 70: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 1 Mb of data 70: 70: Writing final coordinates. 70: 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. 70: Average load imbalance: 3.5%. 70: The balanceable part of the MD step is 19%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 0.6%. 70: 70: 70: NOTE: 7 % of the run time was spent in domain decomposition, 70: 26 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.310 0.078 399.5 70: (ns/day) (hour/ns) 70: Performance: 16.706 1.437 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 70: 70: Update groups can not be used for this system because there are three or more consecutively coupled constraints 70: 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: SWAP: Setting pointers for checkpoint writing 70: SWAP: Copying channel fluxes from checkpoint file data 70: SWAP: Channel 0 flux history for ion type NA+ (charge 1): 0 molecules 70: SWAP: Channel 1 flux history for ion type NA+ (charge 1): 0 molecules 70: SWAP: Channel 0 flux history for ion type CL- (charge -1): 0 molecules 70: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 70: starting mdrun 'Channel_coco in octane membrane' 70: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: NOTE: 18 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.211 0.053 399.4 70: (ns/day) (hour/ns) 70: Performance: 24.517 0.979 70: [ OK ] CompelTest.SwapCanRun (444 ms) 70: [----------] 1 test from CompelTest (444 ms total) 70: 70: [----------] 6 tests from BondedInteractionsTest 70: [ RUN ] BondedInteractionsTest.NormalBondWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_input.mdp]: 70: For a correct single-point energy evaluation with nsteps = 0, use 70: continuation = yes to avoid constraining the input coordinates. 70: 70: 70: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 70: In moleculetype 'butane' 2 atoms are not bound by a potential or 70: constraint to any other atom in the same moleculetype. Although 70: technically this might not cause issues in a simulation, this often means 70: that the user forgot to add a bond/potential/constraint or put multiple 70: molecules in the same moleculetype definition by mistake. Run with -v to 70: get information for each atom. 70: 70: Number of degrees of freedom in T-Coupling group rest is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_input.mdp]: 70: NVE simulation with an initial temperature of zero: will use a Verlet 70: buffer of 10%. Check your energy drift! 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 70: 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: 70: NOTE: 21 % of the run time was spent in domain decomposition, 70: 13 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.001 0.000 378.3 70: (ns/day) (hour/ns) 70: Performance: 241.672 0.099 70: Setting the LD random seed to -941753349 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'butane' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data 70: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 70: For a correct single-point energy evaluation with nsteps = 0, use 70: continuation = yes to avoid constraining the input coordinates. 70: 70: 70: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 70: In moleculetype 'butane' 2 atoms are not bound by a potential or 70: constraint to any other atom in the same moleculetype. Although 70: technically this might not cause issues in a simulation, this often means 70: that the user forgot to add a bond/potential/constraint or put multiple 70: molecules in the same moleculetype definition by mistake. Run with -v to 70: get information for each atom. 70: 70: Number of degrees of freedom in T-Coupling group rest is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 70: NVE simulation with an initial temperature of zero: will use a Verlet 70: buffer of 10%. Check your energy drift! 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 70: 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: 70: NOTE: 22 % of the run time was spent in domain decomposition, 70: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.001 0.000 378.1 70: (ns/day) (hour/ns) 70: Performance: 259.126 0.093 70: Setting the LD random seed to 905953279 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'butane' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data 70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms) 70: [ RUN ] BondedInteractionsTest.NormalAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 70: For a correct single-point energy evaluation with nsteps = 0, use 70: continuation = yes to avoid constraining the input coordinates. 70: 70: 70: NOTE 2 [file BondedInteractionsTest_NormalAngleWorks_butane1.top, line 31]: 70: In moleculetype 'butane' 4 atoms are not bound by a potential or 70: constraint to any other atom in the same moleculetype. Although 70: technically this might not cause issues in a simulation, this often means 70: that the user forgot to add a bond/potential/constraint or put multiple 70: molecules in the same moleculetype definition by mistake. Run with -v to 70: get information for each atom. 70: 70: Number of degrees of freedom in T-Coupling group rest is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 70: NVE simulation with an initial temperature of zero: will use a Verlet 70: buffer of 10%. Check your energy drift! 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 70: 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: 70: NOTE: 27 % of the run time was spent in domain decomposition, 70: 17 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.001 0.000 378.1 70: (ns/day) (hour/ns) 70: Performance: 228.564 0.105 70: Setting the LD random seed to -271714059 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'butane' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data 70: [ OK ] BondedInteractionsTest.NormalAngleWorks (5 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 70: For a correct single-point energy evaluation with nsteps = 0, use 70: continuation = yes to avoid constraining the input coordinates. 70: 70: 70: NOTE 2 [file BondedInteractionsTest_TabulatedAngleWorks_butane1.top, line 31]: 70: In moleculetype 'butane' 4 atoms are not bound by a potential or 70: constraint to any other atom in the same moleculetype. Although 70: technically this might not cause issues in a simulation, this often means 70: that the user forgot to add a bond/potential/constraint or put multiple 70: molecules in the same moleculetype definition by mistake. Run with -v to 70: get information for each atom. 70: 70: Number of degrees of freedom in T-Coupling group rest is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 70: NVE simulation with an initial temperature of zero: will use a Verlet 70: buffer of 10%. Check your energy drift! 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 70: 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: 70: NOTE: 21 % of the run time was spent in domain decomposition, 70: 16 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.001 0.000 378.6 70: (ns/day) (hour/ns) 70: Performance: 242.806 0.099 70: Setting the LD random seed to -564511233 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'butane' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data 70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (5 ms) 70: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 70: For a correct single-point energy evaluation with nsteps = 0, use 70: continuation = yes to avoid constraining the input coordinates. 70: 70: 70: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_butane1.top, line 31]: 70: In moleculetype 'butane' 4 atoms are not bound by a potential or 70: constraint to any other atom in the same moleculetype. Although 70: technically this might not cause issues in a simulation, this often means 70: that the user forgot to add a bond/potential/constraint or put multiple 70: molecules in the same moleculetype definition by mistake. Run with -v to 70: get information for each atom. 70: 70: Number of degrees of freedom in T-Coupling group rest is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 70: NVE simulation with an initial temperature of zero: will use a Verlet 70: buffer of 10%. Check your energy drift! 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 70: 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: 70: NOTE: 25 % of the run time was spent in domain decomposition, 70: 17 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.002 0.000 379.2 70: (ns/day) (hour/ns) 70: Performance: 213.107 0.113 70: Setting the LD random seed to 1994336762 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'butane' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data 70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (5 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 70: For a correct single-point energy evaluation with nsteps = 0, use 70: continuation = yes to avoid constraining the input coordinates. 70: 70: 70: NOTE 2 [file BondedInteractionsTest_TabulatedDihedralWorks_butane1.top, line 31]: 70: In moleculetype 'butane' 4 atoms are not bound by a potential or 70: constraint to any other atom in the same moleculetype. Although 70: technically this might not cause issues in a simulation, this often means 70: that the user forgot to add a bond/potential/constraint or put multiple 70: molecules in the same moleculetype definition by mistake. Run with -v to 70: get information for each atom. 70: 70: Number of degrees of freedom in T-Coupling group rest is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 70: NVE simulation with an initial temperature of zero: will use a Verlet 70: buffer of 10%. Check your energy drift! 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 70: 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: 70: NOTE: 21 % of the run time was spent in domain decomposition, 70: 16 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.002 0.000 382.0 70: (ns/day) (hour/ns) 70: Performance: 214.241 0.112 70: Setting the LD random seed to -1490190345 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'butane' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data 70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (5 ms) 70: [----------] 6 tests from BondedInteractionsTest (32 ms total) 70: 70: [----------] 2 tests from BoxDeformationTest 70: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (10) 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: 70: For a correct single-point energy evaluation with nsteps = 0, use 70: continuation = yes to avoid constraining the input coordinates. 70: 70: Number of degrees of freedom in T-Coupling group rest is 33.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 0 steps, 0.0 ps. 70: 70: NOTE: 24 % of the run time was spent in domain decomposition, 70: 22 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.001 0.000 296.2 70: (ns/day) (hour/ns) 70: Performance: 613.437 0.039 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 750780415 70: 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Setting gen_seed to -134746114 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: 70: This run will generate roughly 0 Mb of data 70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (5 ms) 70: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (10) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group rest is 1293.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: There were 2 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 20 steps, 0.0 ps. 70: Setting the LD random seed to -1107296362 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: 70: Generated 330891 of the 330891 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216.gro' 70: 70: The largest distance between excluded atoms is 0.152 nm between atom 41 and 42 70: Calculating fourier grid dimensions for X Y Z 70: Using a fourier grid of 16x16x16, spacing 0.116 0.116 0.116 70: 70: Estimate for the relative computational load of the PME mesh part: 0.20 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. 70: Average load imbalance: 0.7%. 70: The balanceable part of the MD step is 53%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 0.4%. 70: 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.072 0.018 398.6 70: (ns/day) (hour/ns) 70: Performance: 201.035 0.119 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (254 ms) 70: [----------] 2 tests from BoxDeformationTest (260 ms total) 70: 70: [----------] 1 test from PositionRestraintCommTest 70: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 70: You have set rlist larger than the interaction cut-off, but you also have 70: verlet-buffer-tolerance > 0. Will set rlist using 70: verlet-buffer-tolerance. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (10) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 70: 13489 atoms are not part of any of the VCM groups 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 70: 13489 atoms are not part of any center of mass motion removal group. 70: This may lead to artifacts. 70: In most cases one should use one group for the whole system. 70: 70: Number of degrees of freedom in T-Coupling group System is 29527.73 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 70: Removing center of mass motion in the presence of position restraints 70: might cause artifacts. When you are using position restraints to 70: equilibrate a macro-molecule, the artifacts are usually negligible. 70: 70: 70: There were 4 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 20, rlist from 0.965 to 1.066 70: 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Channel_coco in octane membrane' 70: 10 steps, 0.0 ps. 70: Setting the LD random seed to -1736741 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: 70: Generated 330891 of the 330891 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Protein' 70: 70: Excluding 3 bonded neighbours molecule type 'OCT' 70: 70: Excluding 1 bonded neighbours molecule type 'NA' 70: 70: Excluding 1 bonded neighbours molecule type 'CL' 70: 70: Excluding 3 bonded neighbours molecule type 'Protein' 70: 70: Excluding 3 bonded neighbours molecule type 'OCT' 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/OctaneSandwich.gro' 70: 70: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.990 nm, buffer size 0.090 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.965 nm, buffer size 0.065 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: Chain0: 2.207 2.168 7.330 70: Chain1: 2.228 2.186 2.401 70: Chain0: 2.207 2.168 7.330 70: Chain1: 2.228 2.186 2.401 70: 70: This run will generate roughly 1 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 10 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: NOTE: 22 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.271 0.068 399.5 70: (ns/day) (hour/ns) 70: Performance: 28.062 0.855 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (362 ms) 70: [----------] 1 test from PositionRestraintCommTest (362 ms total) 70: 70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 2 [file ala.top, line 256]: 70: For energy conservation with LINCS, lincs_iter should be 2 or larger. 70: 70: 70: Number of degrees of freedom in T-Coupling group rest is 54.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: The optimal PME mesh load for parallel simulations is below 0.5 70: and for highly parallel simulations between 0.25 and 0.33, 70: for higher performance, increase the cut-off and the PME grid spacing. 70: 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. 70: Setting the LD random seed to -1897759233 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: 70: Generated 2211 of the 2211 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 70: 70: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 70: Calculating fourier grid dimensions for X Y Z 70: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 70: 70: Estimate for the relative computational load of the PME mesh part: 0.94 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 41 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.035 0.009 395.4 70: (ns/day) (hour/ns) 70: Performance: 48.589 0.494 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 2 [file ala.top, line 256]: 70: For energy conservation with LINCS, lincs_iter should be 2 or larger. 70: 70: 70: Number of degrees of freedom in T-Coupling group rest is 54.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: The optimal PME mesh load for parallel simulations is below 0.5 70: and for highly parallel simulations between 0.25 and 0.33, 70: for higher performance, increase the cut-off and the PME grid spacing. 70: 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. 70: Setting the LD random seed to -270566247 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: 70: Generated 2211 of the 2211 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 70: 70: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 70: Calculating fourier grid dimensions for X Y Z 70: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 70: 70: Estimate for the relative computational load of the PME mesh part: 0.94 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 44 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.032 0.008 395.6 70: (ns/day) (hour/ns) 70: Performance: 52.798 0.455 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) 70: 70: 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (356 ms) 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 2 [file ala.top, line 256]: 70: For energy conservation with LINCS, lincs_iter should be 2 or larger. 70: 70: 70: Number of degrees of freedom in T-Coupling group rest is 54.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: The optimal PME mesh load for parallel simulations is below 0.5 70: and for highly parallel simulations between 0.25 and 0.33, 70: for higher performance, increase the cut-off and the PME grid spacing. 70: 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. 70: Setting the LD random seed to -277351429 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: 70: Generated 2211 of the 2211 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 70: 70: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 70: Calculating fourier grid dimensions for X Y Z 70: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 70: 70: Estimate for the relative computational load of the PME mesh part: 0.94 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 42 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.029 0.007 396.6 70: (ns/day) (hour/ns) 70: Performance: 58.922 0.407 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 2 [file ala.top, line 256]: 70: For energy conservation with LINCS, lincs_iter should be 2 or larger. 70: 70: 70: Number of degrees of freedom in T-Coupling group rest is 54.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: The optimal PME mesh load for parallel simulations is below 0.5 70: and for highly parallel simulations between 0.25 and 0.33, 70: for higher performance, increase the cut-off and the PME grid spacing. 70: 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 70: Can not increase nstlist because an NVE ensemble is used 70: 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. 70: Setting the LD random seed to 1590688687 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: 70: Generated 2211 of the 2211 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 70: 70: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 70: Calculating fourier grid dimensions for X Y Z 70: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 70: 70: Estimate for the relative computational load of the PME mesh part: 0.94 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 44 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.037 0.009 396.4 70: (ns/day) (hour/ns) 70: Performance: 46.514 0.516 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (46 ms) 70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (403 ms total) 70: 70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Pull group 1 'FirstWaterMolecule' has 3 atoms 70: Pull group 2 'SecondWaterMolecule' has 3 atoms 70: Number of degrees of freedom in T-Coupling group rest is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: Pull group natoms pbc atom distance at start reference at t=0 70: 1 3 2 70: 2 3 5 1.112 nm 1.000 nm 70: 70: There was 1 NOTE 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. 70: Setting the LD random seed to -9707777 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.038 0.010 396.3 70: (ns/day) (hour/ns) 70: Performance: 45.112 0.532 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Pull group 1 'FirstWaterMolecule' has 3 atoms 70: Pull group 2 'SecondWaterMolecule' has 3 atoms 70: Number of degrees of freedom in T-Coupling group rest is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: Pull group natoms pbc atom distance at start reference at t=0 70: 1 3 2 70: 2 3 5 1.112 nm 1.000 nm 70: 70: There was 1 NOTE 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 70: Can not increase nstlist because an NVE ensemble is used 70: 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. 70: Setting the LD random seed to -76021923 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.058 0.015 398.3 70: (ns/day) (hour/ns) 70: Performance: 29.513 0.813 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (36 ms) 70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (36 ms total) 70: 70: [----------] 12 tests from FreezeWorks/FreezeGroupTest 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 70: There are 5 atoms that are fully frozen and part of COMM removal 70: group(s), removing these atoms from the COMM removal group(s) 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 70: There are 3 atoms that are frozen along less then 3 dimensions and part 70: of COMM removal group(s), due to limitations in the code these still 70: contribute to the mass of the COM along frozen dimensions and therefore 70: the COMM correction will be too small. 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 70: NVE simulation: will use the initial temperature of 246.451 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 5 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. 70: Average load imbalance: 9.6%. 70: The balanceable part of the MD step is 43%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 4.1%. 70: 70: 70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.035 0.009 396.4 70: (ns/day) (hour/ns) 70: Performance: 87.123 0.275 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (19 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 70: There are 5 atoms that are fully frozen and part of COMM removal 70: group(s), removing these atoms from the COMM removal group(s) 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 70: There are 3 atoms that are frozen along less then 3 dimensions and part 70: of COMM removal group(s), due to limitations in the code these still 70: contribute to the mass of the COM along frozen dimensions and therefore 70: the COMM correction will be too small. 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 70: NVE simulation: will use the initial temperature of 246.451 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 5 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. 70: Average load imbalance: 23.6%. 70: The balanceable part of the MD step is 41%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 9.6%. 70: 70: NOTE: 9.6 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: 70: NOTE: 44 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.040 0.010 396.8 70: (ns/day) (hour/ns) 70: Performance: 77.824 0.308 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (21 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 70: There are 5 atoms that are fully frozen and part of COMM removal 70: group(s), removing these atoms from the COMM removal group(s) 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 70: There are 3 atoms that are frozen along less then 3 dimensions and part 70: of COMM removal group(s), due to limitations in the code these still 70: contribute to the mass of the COM along frozen dimensions and therefore 70: the COMM correction will be too small. 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 70: NVE simulation: will use the initial temperature of 246.451 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 5 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. 70: Average load imbalance: 26.5%. 70: The balanceable part of the MD step is 42%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 11.2%. 70: 70: NOTE: 11.2 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: 70: NOTE: 42 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.026 0.007 395.2 70: (ns/day) (hour/ns) 70: Performance: 116.634 0.206 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (18 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 70: There are 5 atoms that are fully frozen and part of COMM removal 70: group(s), removing these atoms from the COMM removal group(s) 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 70: There are 3 atoms that are frozen along less then 3 dimensions and part 70: of COMM removal group(s), due to limitations in the code these still 70: contribute to the mass of the COM along frozen dimensions and therefore 70: the COMM correction will be too small. 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 70: NVE simulation: will use the initial temperature of 246.451 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 5 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. 70: Average load imbalance: 17.7%. 70: The balanceable part of the MD step is 47%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 8.4%. 70: 70: NOTE: 8.4 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: 70: NOTE: 43 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.032 0.008 395.5 70: (ns/day) (hour/ns) 70: Performance: 97.361 0.247 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (18 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 70: There are 5 atoms that are fully frozen and part of COMM removal 70: group(s), removing these atoms from the COMM removal group(s) 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 70: There are 3 atoms that are frozen along less then 3 dimensions and part 70: of COMM removal group(s), due to limitations in the code these still 70: contribute to the mass of the COM along frozen dimensions and therefore 70: the COMM correction will be too small. 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 70: NVE simulation: will use the initial temperature of 246.451 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 5 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. 70: Average load imbalance: 18.8%. 70: The balanceable part of the MD step is 31%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 5.8%. 70: 70: NOTE: 5.8 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: 70: NOTE: 43 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.030 0.008 397.2 70: (ns/day) (hour/ns) 70: Performance: 103.315 0.232 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (18 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 70: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 70: Parrinello-Rahman is not implemented in md-vv. 70: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 70: There are 5 atoms that are fully frozen and part of COMM removal 70: group(s), removing these atoms from the COMM removal group(s) 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 70: There are 3 atoms that are frozen along less then 3 dimensions and part 70: of COMM removal group(s), due to limitations in the code these still 70: contribute to the mass of the COM along frozen dimensions and therefore 70: the COMM correction will be too small. 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 70: 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.031 0.008 397.8 70: (ns/day) (hour/ns) 70: Performance: 98.851 0.243 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (22 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 70: There are 5 atoms that are fully frozen and part of COMM removal 70: group(s), removing these atoms from the COMM removal group(s) 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 70: There are 3 atoms that are frozen along less then 3 dimensions and part 70: of COMM removal group(s), due to limitations in the code these still 70: contribute to the mass of the COM along frozen dimensions and therefore 70: the COMM correction will be too small. 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 70: 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 44 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.032 0.008 396.4 70: (ns/day) (hour/ns) 70: Performance: 96.542 0.249 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (21 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 70: There are 5 atoms that are fully frozen and part of COMM removal 70: group(s), removing these atoms from the COMM removal group(s) 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 70: There are 3 atoms that are frozen along less then 3 dimensions and part 70: of COMM removal group(s), due to limitations in the code these still 70: contribute to the mass of the COM along frozen dimensions and therefore 70: the COMM correction will be too small. 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 70: 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 44 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.037 0.009 397.1 70: (ns/day) (hour/ns) 70: Performance: 82.913 0.289 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (22 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 70: There are 5 atoms that are fully frozen and part of COMM removal 70: group(s), removing these atoms from the COMM removal group(s) 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 70: There are 3 atoms that are frozen along less then 3 dimensions and part 70: of COMM removal group(s), due to limitations in the code these still 70: contribute to the mass of the COM along frozen dimensions and therefore 70: the COMM correction will be too small. 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 70: 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 43 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.027 0.007 395.6 70: (ns/day) (hour/ns) 70: Performance: 113.073 0.212 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (35 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 70: There are 5 atoms that are fully frozen and part of COMM removal 70: group(s), removing these atoms from the COMM removal group(s) 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 70: There are 3 atoms that are frozen along less then 3 dimensions and part 70: of COMM removal group(s), due to limitations in the code these still 70: contribute to the mass of the COM along frozen dimensions and therefore 70: the COMM correction will be too small. 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 70: 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.031 0.008 396.3 70: (ns/day) (hour/ns) 70: Performance: 98.387 0.244 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (37 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 70: There are 5 atoms that are fully frozen and part of COMM removal 70: group(s), removing these atoms from the COMM removal group(s) 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 70: There are 3 atoms that are frozen along less then 3 dimensions and part 70: of COMM removal group(s), due to limitations in the code these still 70: contribute to the mass of the COM along frozen dimensions and therefore 70: the COMM correction will be too small. 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 70: 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 45 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.027 0.007 395.3 70: (ns/day) (hour/ns) 70: Performance: 114.649 0.209 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (36 ms) 70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (272 ms total) 70: 70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 70: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: Net Acceleration in X direction, will not be corrected 70: Net Acceleration in Y direction, will not be corrected 70: Net Acceleration in Z direction, will not be corrected 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps. 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Setting gen_seed to -1028786849 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. 70: Average load imbalance: 3.9%. 70: The balanceable part of the MD step is 36%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 1.4%. 70: 70: 70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.031 0.008 396.5 70: (ns/day) (hour/ns) 70: Performance: 196.775 0.122 70: 70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (13 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 70: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 70: Net Acceleration in X direction, will not be corrected 70: Net Acceleration in Y direction, will not be corrected 70: Net Acceleration in Z direction, will not be corrected 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because verlet-buffer-tolerance is not set or used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps. 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Setting gen_seed to -136342029 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. 70: Average load imbalance: 11.8%. 70: The balanceable part of the MD step is 39%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 4.6%. 70: 70: 70: NOTE: 44 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.026 0.006 395.7 70: (ns/day) (hour/ns) 70: Performance: 240.683 0.100 70: 70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (12 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 70: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: Net Acceleration in X direction, will not be corrected 70: Net Acceleration in Y direction, will not be corrected 70: Net Acceleration in Z direction, will not be corrected 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps. 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Setting gen_seed to 1811776219 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. 70: Average load imbalance: 8.5%. 70: The balanceable part of the MD step is 47%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 4.0%. 70: 70: 70: NOTE: 44 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.026 0.007 395.8 70: (ns/day) (hour/ns) 70: Performance: 237.943 0.101 70: 70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (12 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 70: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 70: Net Acceleration in X direction, will not be corrected 70: Net Acceleration in Y direction, will not be corrected 70: Net Acceleration in Z direction, will not be corrected 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because verlet-buffer-tolerance is not set or used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps. 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Setting gen_seed to -541737993 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. 70: Average load imbalance: 9.0%. 70: The balanceable part of the MD step is 46%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 4.2%. 70: 70: 70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.060 0.015 398.2 70: (ns/day) (hour/ns) 70: Performance: 103.542 0.232 70: 70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (20 ms) 70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (58 ms total) 70: 70: [----------] Global test environment tear-down 70: [==========] 29 tests from 8 test suites ran. (2090 ms total) 70: [ PASSED ] 28 tests. 70: [ SKIPPED ] 1 test, listed below: 70: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 2.11 sec test 71 Start 71: MdrunSingleRankAlgorithmsTests 71: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-single-rank-algorithms-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunSingleRankAlgorithmsTests.xml" 71: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 71: Test timeout computed to be: 600 71: [==========] Running 5 tests from 3 test suites. 71: [----------] Global test environment set-up. 71: [----------] 1 test from DispersionCorrectionTest 71: [ RUN ] DispersionCorrectionTest.DispersionCorrectionCanRun 71: Generating 1-4 interactions: fudge = 0.5 71: Number of degrees of freedom in T-Coupling group System is 30.00 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DispersionCorrectionTest_DispersionCorrectionCanRun_input.mdp]: 71: There are 9 non-linear virtual site constructions. Their contribution to 71: the energy error is approximated. In most cases this does not affect the 71: error significantly. 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DispersionCorrectionTest_DispersionCorrectionCanRun_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: 71: There were 2 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DispersionCorrectionTest_DispersionCorrectionCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Changing nstlist from 10 to 40, rlist from 1.023 to 1.158 71: 71: Update groups can not be used for this system because an incompatible virtual site type is used 71: 71: Using 1 MPI thread 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine dipeptide in vacuo' 71: 200 steps, 0.4 ps. 71: Setting the LD random seed to -9183233 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 71: 71: turning H bonds into constraints... 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 71: 71: Cleaning up constraints and constant bonded interactions with virtual sites 71: 71: Converted 3 Bonds with virtual sites to connections, 7 left 71: 71: Removed 18 Angles with virtual sites, 21 left 71: 71: Removed 10 Proper Dih.s with virtual sites, 44 left 71: 71: Converted 12 Constraints with virtual sites to connections, 0 left 71: 71: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 71: 71: Calculated rlist for 1x1 atom pair-list as 1.038 nm, buffer size 0.038 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 1.023 nm, buffer size 0.023 nm 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.026 0.013 198.9 71: (ns/day) (hour/ns) 71: Performance: 2622.170 0.009 71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (37 ms) 71: [----------] 1 test from DispersionCorrectionTest (37 ms total) 71: 71: [----------] 1 test from OriresTest 71: [ RUN ] OriresTest.OriresCanRun 71: Generating 1-4 interactions: fudge = 0.5 71: Number of degrees of freedom in T-Coupling group System is 518.00 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/OriresTest_OriresCanRun_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: 71: There was 1 NOTE 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/OriresTest_OriresCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Orientation restraints only supports a single rank. Choosing to use only a single thread-MPI rank. 71: Changing nstlist from 10 to 25, rlist from 1.07 to 1.203 71: 71: 71: Using 1 MPI thread 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 71: 10 steps, 0.0 ps. 71: Setting the LD random seed to 2088627630 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 71: 71: turning H bonds into constraints... 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: turning H bonds into constraints... 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/orires_1lvz.gro' 71: 71: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 71: 71: Calculated rlist for 1x1 atom pair-list as 1.093 nm, buffer size 0.093 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 1.070 nm, buffer size 0.070 nm 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.017 0.009 198.8 71: (ns/day) (hour/ns) 71: Performance: 216.427 0.111 71: [ OK ] OriresTest.OriresCanRun (300 ms) 71: [----------] 1 test from OriresTest (300 ms total) 71: 71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 71: Number of degrees of freedom in T-Coupling group rest is 10.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0_input.mdp]: 71: NVE simulation with an initial temperature of zero: will use a Verlet 71: buffer of 10%. Check your energy drift! 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, 71: for higher performance, increase the cut-off and the PME grid spacing. 71: 71: 71: 71: There were 2 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI thread 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. 71: Setting the LD random seed to -537055283 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: 71: Excluding 1 bonded neighbours molecule type 'Dipole' 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/dipoles.gro', all velocities are zero 71: 71: Searching the wall atom type(s) 71: 71: The largest distance between excluded atoms is 0.344 nm between atom 1 and 2 71: Calculating fourier grid dimensions for X Y Z 71: Using a fourier grid of 20x20x40, spacing 0.200 0.200 0.200 71: 71: Estimate for the relative computational load of the PME mesh part: 1.00 71: 71: This run will generate roughly 0 Mb of data 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.023 0.011 198.5 71: (ns/day) (hour/ns) 71: Performance: 395.571 0.061 71: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 71: 71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (611 ms) 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 71: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 71: The supported numbers are > 1. 71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 (0 ms) 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2_input.mdp]: 71: With epsilon_surface > 0 all molecules should be neutral. 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2_input.mdp]: 71: With epsilon_surface > 0 you can only use domain decomposition when there 71: are only small molecules with all bonds constrained (mdrun will check for 71: this). 71: 71: Number of degrees of freedom in T-Coupling group rest is 9.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2_input.mdp]: 71: NVE simulation with an initial temperature of zero: will use a Verlet 71: buffer of 10%. Check your energy drift! 71: 71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, 71: for higher performance, increase the cut-off and the PME grid spacing. 71: 71: 71: 71: There were 4 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI thread 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. 71: Setting the LD random seed to -631800195 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: 71: Excluding 1 bonded neighbours molecule type 'Dipole' 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/dipoles.gro', all velocities are zero 71: 71: The largest distance between excluded atoms is 0.344 nm between atom 1 and 2 71: Calculating fourier grid dimensions for X Y Z 71: Using a fourier grid of 20x20x20, spacing 0.200 0.200 0.200 71: 71: Estimate for the relative computational load of the PME mesh part: 1.00 71: 71: This run will generate roughly 0 Mb of data 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.021 0.011 198.9 71: (ns/day) (hour/ns) 71: Performance: 421.680 0.057 71: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (220 ms) 71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (832 ms total) 71: 71: [----------] Global test environment tear-down 71: [==========] 5 tests from 3 test suites ran. (1243 ms total) 71: [ PASSED ] 5 tests. 71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 1.26 sec test 72 Start 72: Minimize1RankTests 72: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/minimize-test "-ntomp" "2" "-ntmpi" "1" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/Minimize1RankTests.xml" 72: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 72: Test timeout computed to be: 600 72: [==========] Running 12 tests from 2 test suites. 72: [----------] Global test environment set-up. 72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: Generating 1-4 interactions: fudge = 0.5 72: Number of degrees of freedom in T-Coupling group System is 27.00 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 4 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Steepest Descents: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: 72: Energy minimization reached the maximum number of steps before the forces 72: reached the requested precision Fmax < 10. 72: 72: writing lowest energy coordinates. 72: 72: Steepest Descents did not converge to Fmax < 10 in 5 steps. 72: Potential Energy = -4.7991062e+01 72: Maximum force = 1.8629750e+02 on atom 13 72: Norm of force = 8.7721970e+01 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 72: 72: Generated 330891 of the 330891 1-4 parameter combinations 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (222 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: Generating 1-4 interactions: fudge = 0.5 72: Number of degrees of freedom in T-Coupling group System is 27.00 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 4 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Polak-Ribiere Conjugate Gradients: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: F-max = 3.02330e+02 on atom 3 72: F-Norm = 1.18024e+02 72: 72: 72: Energy minimization reached the maximum number of steps before the forces 72: reached the requested precision Fmax < 10. 72: 72: writing lowest energy coordinates. 72: 72: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 72: Potential Energy = -5.5862370e+01 72: Maximum force = 4.2727301e+02 on atom 13 72: Norm of force = 1.8452934e+02 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 72: 72: Generated 330891 of the 330891 1-4 parameter combinations 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (220 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: Generating 1-4 interactions: fudge = 1 72: Number of degrees of freedom in T-Coupling group System is 22.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 4 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Steepest Descents: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: 72: Energy minimization reached the maximum number of steps before the forces 72: reached the requested precision Fmax < 10. 72: 72: writing lowest energy coordinates. 72: 72: Steepest Descents did not converge to Fmax < 10 in 5 steps. 72: Potential Energy = 3.1937723e+02 72: Maximum force = 9.9988623e+03 on atom 9 72: Norm of force = 4.6166987e+03 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 72: 72: Generated 17396 of the 20503 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (54 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: Generating 1-4 interactions: fudge = 1 72: 72: NOTE 3 [file glycine_vacuo.top, line 12]: 72: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 72: 72: Number of degrees of freedom in T-Coupling group System is 22.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 5 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Polak-Ribiere Conjugate Gradients: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: F-max = 2.41575e+04 on atom 10 72: F-Norm = 1.18451e+04 72: 72: 72: Energy minimization reached the maximum number of steps before the forces 72: reached the requested precision Fmax < 10. 72: 72: writing lowest energy coordinates. 72: 72: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 72: Potential Energy = 1.5174393e+02 72: Maximum force = 7.4208867e+03 on atom 9 72: Norm of force = 3.5693011e+03 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 72: 72: Generated 17396 of the 20503 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (51 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: Generating 1-4 interactions: fudge = 0.5 72: 72: NOTE 3 [file unknown]: 72: You are using constraints on all bonds, whereas the forcefield has been 72: parametrized only with constraints involving hydrogen atoms. We suggest 72: using constraints = h-bonds instead, this will also improve performance. 72: 72: Number of degrees of freedom in T-Coupling group System is 23.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 5 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Update groups can not be used for this system because an incompatible virtual site type is used 72: 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Steepest Descents: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: 72: Energy minimization reached the maximum number of steps before the forces 72: reached the requested precision Fmax < 10. 72: 72: writing lowest energy coordinates. 72: 72: Steepest Descents did not converge to Fmax < 10 in 5 steps. 72: Potential Energy = -1.5698462e+02 72: Maximum force = 4.5704999e+02 on atom 17 72: Norm of force = 1.8327331e+02 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 Generated 2145 of the 2145 non-bonded parameter combinations 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 72: 72: turning all bonds into constraints... 72: 72: Cleaning up constraints and constant bonded interactions with virtual sites 72: 72: Removed 18 Angles with virtual sites, 21 left 72: 72: Removed 10 Proper Dih.s with virtual sites, 44 left 72: 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (11 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: Generating 1-4 interactions: fudge = 0.5 72: 72: NOTE 3 [file unknown]: 72: You are using constraints on all bonds, whereas the forcefield has been 72: parametrized only with constraints involving hydrogen atoms. We suggest 72: using constraints = h-bonds instead, this will also improve performance. 72: 72: 72: NOTE 4 [file unknown]: 72: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 72: 72: Number of degrees of freedom in T-Coupling group System is 23.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 6 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Update groups can not be used for this system because an incompatible virtual site type is used 72: 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Polak-Ribiere Conjugate Gradients: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: F-max = 1.06799e+03 on atom 28 72: F-Norm = 4.26916e+02 72: 72: 72: Energy minimization reached the maximum number of steps before the forces 72: reached the requested precision Fmax < 10. 72: 72: writing lowest energy coordinates. 72: 72: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 72: Potential Energy = -1.6941089e+02 72: Maximum force = 2.1831544e+02 on atom 17 72: Norm of force = 7.9209568e+01 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 2145 of the 2145 non-bonded parameter combinations 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 72: 72: turning all bonds into constraints... 72: 72: Cleaning up constraints and constant bonded interactions with virtual sites 72: 72: Removed 18 Angles with virtual sites, 21 left 72: 72: Removed 10 Proper Dih.s with virtual sites, 44 left 72: 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (15 ms) 72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (575 ms total) 72: 72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Steepest Descents: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: 72: writing lowest energy coordinates. 72: 72: Steepest Descents converged to Fmax < 10 in 1 steps 72: Potential Energy = -9.7425687e-01 72: Maximum force = 4.0132279e+00 on atom 1 72: Norm of force = 1.6383933e+00 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Generated 1 of the 1 non-bonded parameter combinations 72: 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (5 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Polak-Ribiere Conjugate Gradients: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: F-max = 4.01323e+00 on atom 1 72: F-Norm = 1.63839e+00 72: 72: 72: writing lowest energy coordinates. 72: 72: Polak-Ribiere Conjugate Gradients converged to Fmax < 10 in 0 steps 72: Potential Energy = -9.9064195e-01 72: Maximum force = 2.5781672e+00 on atom 1 72: Norm of force = 1.0525324e+00 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 Generated 1 of the 1 non-bonded parameter combinations 72: 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (6 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: 72: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 72: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 3 NOTEs 72: 72: There was 1 WARNING 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 72: 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Low-Memory BFGS Minimizer: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: Using 10 BFGS correction steps. 72: 72: F-max = 4.01323e+00 on atom 1 72: F-Norm = 1.63839e+00 72: 72: 72: writing lowest energy coordinates. 72: 72: Low-Memory BFGS Minimizer converged to Fmax < 10 in -1 steps 72: Potential Energy = -9.9064195e-01 72: Maximum force = 2.5781672e+00 on atom 1 72: Norm of force = 1.0525324e+00 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 Generated 1 of the 1 non-bonded parameter combinations 72: 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (5 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: Generating 1-4 interactions: fudge = 1 72: Number of degrees of freedom in T-Coupling group System is 27.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 4 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Steepest Descents: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: 72: Energy minimization reached the maximum number of steps before the forces 72: reached the requested precision Fmax < 10. 72: 72: writing lowest energy coordinates. 72: 72: Steepest Descents did not converge to Fmax < 10 in 5 steps. 72: Potential Energy = 3.1939685e+02 72: Maximum force = 9.9704248e+03 on atom 9 72: Norm of force = 4.6227543e+03 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 72: 72: Generated 17396 of the 20503 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (50 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: Generating 1-4 interactions: fudge = 1 72: Number of degrees of freedom in T-Coupling group System is 27.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 4 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Polak-Ribiere Conjugate Gradients: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: F-max = 2.41672e+04 on atom 10 72: F-Norm = 1.19357e+04 72: 72: 72: Energy minimization reached the maximum number of steps before the forces 72: reached the requested precision Fmax < 10. 72: 72: writing lowest energy coordinates. 72: 72: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 72: Potential Energy = 1.5625757e+02 72: Maximum force = 7.5018242e+03 on atom 9 72: Norm of force = 3.6139019e+03 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 72: 72: Generated 17396 of the 20503 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (52 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: 72: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 72: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 72: 72: Generating 1-4 interactions: fudge = 1 72: Number of degrees of freedom in T-Coupling group System is 27.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 4 NOTEs 72: 72: There was 1 WARNING 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 72: 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Low-Memory BFGS Minimizer: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: Using 10 BFGS correction steps. 72: 72: F-max = 2.41672e+04 on atom 10 72: F-Norm = 1.19357e+04 72: 72: 72: Energy minimization has stopped, but the forces have not converged to the 72: requested precision Fmax < 10 (which may not be possible for your system). It 72: stopped because the algorithm tried to make a new step whose size was too 72: small, or there was no change in the energy since last step. Either way, we 72: regard the minimization as converged to within the available machine 72: precision, given your starting configuration and EM parameters. 72: 72: Double precision normally gives you higher accuracy, but this is often not 72: needed for preparing to run molecular dynamics. 72: 72: writing lowest energy coordinates. 72: 72: Low-Memory BFGS Minimizer converged to machine precision in 0 steps, 72: but did not reach the requested Fmax < 10. 72: Potential Energy = 5.6111725e+02 72: Maximum force = 1.2685490e+04 on atom 10 72: Norm of force = 6.0643616e+03 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 72: 72: Generated 17396 of the 20503 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (53 ms) 72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (173 ms total) 72: 72: [----------] Global test environment tear-down 72: [==========] 12 tests from 2 test suites ran. (792 ms total) 72: [ PASSED ] 12 tests. 72/92 Test #72: Minimize1RankTests ........................ Passed 0.81 sec test 73 Start 73: Minimize2RankTests 73: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/minimize-test "-ntomp" "2" "-ntmpi" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/Minimize2RankTests.xml" 73: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 73: Test timeout computed to be: 600 73: [==========] Running 12 tests from 2 test suites. 73: [----------] Global test environment set-up. 73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: Generating 1-4 interactions: fudge = 0.5 73: Number of degrees of freedom in T-Coupling group System is 27.00 73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: 73: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 4 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: 73: Steepest Descents: 73: Tolerance (Fmax) = 1.00000e+01 73: Number of steps = 4 73: 73: Energy minimization reached the maximum number of steps before the forces 73: reached the requested precision Fmax < 10. 73: 73: writing lowest energy coordinates. 73: 73: Steepest Descents did not converge to Fmax < 10 in 5 steps. 73: Potential Energy = -4.7990963e+01 73: Maximum force = 1.8629601e+02 on atom 13 73: Norm of force = 8.7721907e+01 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 73: 73: Generated 330891 of the 330891 1-4 parameter combinations 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (223 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: Generating 1-4 interactions: fudge = 0.5 73: Number of degrees of freedom in T-Coupling group System is 27.00 73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: 73: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 4 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: 73: Polak-Ribiere Conjugate Gradients: 73: Tolerance (Fmax) = 1.00000e+01 73: Number of steps = 4 73: F-max = 3.02331e+02 on atom 3 73: F-Norm = 1.18024e+02 73: 73: 73: Energy minimization reached the maximum number of steps before the forces 73: reached the requested precision Fmax < 10. 73: 73: writing lowest energy coordinates. 73: 73: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 73: Potential Energy = -5.5862366e+01 73: Maximum force = 4.2726111e+02 on atom 13 73: Norm of force = 1.8452509e+02 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 73: 73: Generated 330891 of the 330891 1-4 parameter combinations 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (220 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: Generating 1-4 interactions: fudge = 1 73: Number of degrees of freedom in T-Coupling group System is 22.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: 73: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 4 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: 73: Steepest Descents: 73: Tolerance (Fmax) = 1.00000e+01 73: Number of steps = 4 73: 73: Energy minimization reached the maximum number of steps before the forces 73: reached the requested precision Fmax < 10. 73: 73: writing lowest energy coordinates. 73: 73: Steepest Descents did not converge to Fmax < 10 in 5 steps. 73: Potential Energy = 3.1937720e+02 73: Maximum force = 9.9988643e+03 on atom 9 73: Norm of force = 4.6166993e+03 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 73: 73: Generated 17396 of the 20503 1-4 parameter combinations 73: 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (53 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: Generating 1-4 interactions: fudge = 1 73: 73: NOTE 3 [file glycine_vacuo.top, line 12]: 73: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 73: 73: Number of degrees of freedom in T-Coupling group System is 22.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: 73: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: 73: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 5 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: 73: Polak-Ribiere Conjugate Gradients: 73: Tolerance (Fmax) = 1.00000e+01 73: Number of steps = 4 73: F-max = 2.41575e+04 on atom 10 73: F-Norm = 1.18451e+04 73: 73: 73: Energy minimization reached the maximum number of steps before the forces 73: reached the requested precision Fmax < 10. 73: 73: writing lowest energy coordinates. 73: 73: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 73: Potential Energy = 1.5174432e+02 73: Maximum force = 7.4208867e+03 on atom 9 73: Norm of force = 3.5692995e+03 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 73: 73: Generated 17396 of the 20503 1-4 parameter combinations 73: 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (52 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: Generating 1-4 interactions: fudge = 0.5 73: 73: NOTE 3 [file unknown]: 73: You are using constraints on all bonds, whereas the forcefield has been 73: parametrized only with constraints involving hydrogen atoms. We suggest 73: using constraints = h-bonds instead, this will also improve performance. 73: 73: Number of degrees of freedom in T-Coupling group System is 23.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: 73: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: 73: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 5 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Update groups can not be used for this system because an incompatible virtual site type is used 73: 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: 73: Steepest Descents: 73: Tolerance (Fmax) = 1.00000e+01 73: Number of steps = 4 73: 73: Energy minimization reached the maximum number of steps before the forces 73: reached the requested precision Fmax < 10. 73: 73: writing lowest energy coordinates. 73: 73: Steepest Descents did not converge to Fmax < 10 in 5 steps. 73: Potential Energy = -1.5698450e+02 73: Maximum force = 4.5703549e+02 on atom 17 73: Norm of force = 1.8327631e+02 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 Generated 2145 of the 2145 non-bonded parameter combinations 73: 73: Generated 2145 of the 2145 1-4 parameter combinations 73: 73: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 73: 73: turning all bonds into constraints... 73: 73: Cleaning up constraints and constant bonded interactions with virtual sites 73: 73: Removed 18 Angles with virtual sites, 21 left 73: 73: Removed 10 Proper Dih.s with virtual sites, 44 left 73: 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (11 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: Generating 1-4 interactions: fudge = 0.5 73: 73: NOTE 3 [file unknown]: 73: You are using constraints on all bonds, whereas the forcefield has been 73: parametrized only with constraints involving hydrogen atoms. We suggest 73: using constraints = h-bonds instead, this will also improve performance. 73: 73: 73: NOTE 4 [file unknown]: 73: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 73: 73: Number of degrees of freedom in T-Coupling group System is 23.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: 73: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: 73: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 6 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Update groups can not be used for this system because an incompatible virtual site type is used 73: 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: 73: Polak-Ribiere Conjugate Gradients: 73: Tolerance (Fmax) = 1.00000e+01 73: Number of steps = 4 73: F-max = 1.06799e+03 on atom 28 73: F-Norm = 4.26916e+02 73: 73: 73: Energy minimization reached the maximum number of steps before the forces 73: reached the requested precision Fmax < 10. 73: 73: writing lowest energy coordinates. 73: 73: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 73: Potential Energy = -1.6941107e+02 73: Maximum force = 2.1831662e+02 on atom 17 73: Norm of force = 7.9213110e+01 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 2145 of the 2145 non-bonded parameter combinations 73: 73: Generated 2145 of the 2145 1-4 parameter combinations 73: 73: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 73: 73: turning all bonds into constraints... 73: 73: Cleaning up constraints and constant bonded interactions with virtual sites 73: 73: Removed 18 Angles with virtual sites, 21 left 73: 73: Removed 10 Proper Dih.s with virtual sites, 44 left 73: 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (13 ms) 73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (574 ms total) 73: 73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: Number of degrees of freedom in T-Coupling group System is 33.00 73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 3 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: 73: Steepest Descents: 73: Tolerance (Fmax) = 1.00000e+01 73: Number of steps = 4 73: 73: writing lowest energy coordinates. 73: 73: Steepest Descents converged to Fmax < 10 in 1 steps 73: Potential Energy = -9.7425687e-01 73: Maximum force = 4.0132279e+00 on atom 3 73: Norm of force = 1.6383933e+00 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Generated 1 of the 1 non-bonded parameter combinations 73: 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (6 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: Number of degrees of freedom in T-Coupling group System is 33.00 73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 3 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: 73: Polak-Ribiere Conjugate Gradients: 73: Tolerance (Fmax) = 1.00000e+01 73: Number of steps = 4 73: F-max = 4.01323e+00 on atom 3 73: F-Norm = 1.63839e+00 73: 73: 73: writing lowest energy coordinates. 73: 73: Polak-Ribiere Conjugate Gradients converged to Fmax < 10 in 0 steps 73: Potential Energy = -9.9064195e-01 73: Maximum force = 2.5781672e+00 on atom 3 73: Norm of force = 1.0525324e+00 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 Generated 1 of the 1 non-bonded parameter combinations 73: 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (6 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: 73: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 73: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 73: 73: Number of degrees of freedom in T-Coupling group System is 33.00 73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 3 NOTEs 73: 73: There was 1 WARNING 73: Generated 1 of the 1 non-bonded parameter combinations 73: 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: Generating 1-4 interactions: fudge = 1 73: Number of degrees of freedom in T-Coupling group System is 27.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: 73: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 4 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: 73: Steepest Descents: 73: Tolerance (Fmax) = 1.00000e+01 73: Number of steps = 4 73: 73: Energy minimization reached the maximum number of steps before the forces 73: reached the requested precision Fmax < 10. 73: 73: writing lowest energy coordinates. 73: 73: Steepest Descents did not converge to Fmax < 10 in 5 steps. 73: Potential Energy = 3.1939673e+02 73: Maximum force = 9.9704229e+03 on atom 9 73: Norm of force = 4.6227558e+03 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 73: 73: Generated 17396 of the 20503 1-4 parameter combinations 73: 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (52 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: Generating 1-4 interactions: fudge = 1 73: Number of degrees of freedom in T-Coupling group System is 27.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: 73: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 4 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: 73: Polak-Ribiere Conjugate Gradients: 73: Tolerance (Fmax) = 1.00000e+01 73: Number of steps = 4 73: F-max = 2.41672e+04 on atom 10 73: F-Norm = 1.19357e+04 73: 73: 73: Energy minimization reached the maximum number of steps before the forces 73: reached the requested precision Fmax < 10. 73: 73: writing lowest energy coordinates. 73: 73: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 73: Potential Energy = 1.5625764e+02 73: Maximum force = 7.5018237e+03 on atom 9 73: Norm of force = 3.6139019e+03 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 73: 73: Generated 17396 of the 20503 1-4 parameter combinations 73: 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (53 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: 73: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 73: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 73: 73: Generating 1-4 interactions: fudge = 1 73: Number of degrees of freedom in T-Coupling group System is 27.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: 73: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 4 NOTEs 73: 73: There was 1 WARNING 73: Generated 20503 of the 20503 non-bonded parameter combinations 73: 73: Generated 17396 of the 20503 1-4 parameter combinations 73: 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (47 ms) 73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (170 ms total) 73: 73: [----------] Global test environment tear-down 73: [==========] 12 tests from 2 test suites ran. (786 ms total) 73: [ PASSED ] 12 tests. 73/92 Test #73: Minimize2RankTests ........................ Passed 0.80 sec test 74 Start 74: MdrunNonIntegratorTests 74: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-non-integrator-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunNonIntegratorTests.xml" 74: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 74: Test timeout computed to be: 600 74: [==========] Running 46 tests from 3 test suites. 74: [----------] Global test environment set-up. 74: [----------] 1 test from NonbondedBenchTest 74: [ RUN ] NonbondedBenchTest.BasicEndToEndTest 74: SIMD width: 4 74: System size: 3000 atoms 74: Cut-off radius: 1 nm 74: Number of threads: 1 74: Number of iterations: 1 74: Compute energies: no 74: Ewald excl. corr.: analytical 74: 74: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 74: total useful 74: Ewald all geom. 4xM 10.566 10.5662 0.1127 0.0596 74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (15 ms) 74: [----------] 1 test from NonbondedBenchTest (15 ms total) 74: 74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_input.mdp]: 74: NVE simulation: will use the initial temperature of 68.810 K for 74: determining the Verlet buffer size 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.018 0.009 199.2 74: (ns/day) (hour/ns) 74: Performance: 165.853 0.145 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'Argon', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.trr' 74: 74: trr version: GMX_trn_file (single precision) 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 192.4 74: (ns/day) (hour/ns) 74: Performance: 2566.914 0.009 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (17 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: 74: NVE simulation: will use the initial temperature of 68.810 K for 74: determining the Verlet buffer size 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.017 0.008 199.4 74: (ns/day) (hour/ns) 74: Performance: 174.131 0.138 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'Argon', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 192.7 74: (ns/day) (hour/ns) 74: Performance: 2513.502 0.010 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (15 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.713 nm, buffer size 0.013 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.013 0.006 199.2 74: (ns/day) (hour/ns) 74: Performance: 227.555 0.105 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'Argon', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.000 192.8 74: (ns/day) (hour/ns) 74: Performance: 3941.519 0.006 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (13 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.013 0.007 198.8 74: (ns/day) (hour/ns) 74: Performance: 222.388 0.108 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'Argon', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 193.0 74: (ns/day) (hour/ns) 74: Performance: 2509.407 0.010 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (13 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 27.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: 74: NVE simulation: will use the initial temperature of 398.997 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 16 steps, 0.0 ps. 74: Generated 330891 of the 330891 non-bonded parameter combinations 74: 74: Generated 330891 of the 330891 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.017 0.008 198.7 74: (ns/day) (hour/ns) 74: Performance: 174.048 0.138 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'spc2', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.000 192.2 74: (ns/day) (hour/ns) 74: Performance: 4005.588 0.006 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (241 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 27.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: 74: NVE simulation: will use the initial temperature of 398.997 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 16 steps, 0.0 ps. 74: Generated 330891 of the 330891 non-bonded parameter combinations 74: 74: Generated 330891 of the 330891 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.019 0.009 199.4 74: (ns/day) (hour/ns) 74: Performance: 154.882 0.155 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'spc2', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 192.7 74: (ns/day) (hour/ns) 74: Performance: 2429.256 0.010 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (228 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 27.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 16 steps, 0.0 ps. 74: Generated 330891 of the 330891 non-bonded parameter combinations 74: 74: Generated 330891 of the 330891 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.738 nm, buffer size 0.038 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.014 0.007 199.0 74: (ns/day) (hour/ns) 74: Performance: 207.337 0.116 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'spc2', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 24 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 192.8 74: (ns/day) (hour/ns) 74: Performance: 2342.431 0.010 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (233 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 27.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 16 steps, 0.0 ps. 74: Generated 330891 of the 330891 non-bonded parameter combinations 74: 74: Generated 330891 of the 330891 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.016 0.008 199.1 74: (ns/day) (hour/ns) 74: Performance: 185.426 0.129 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'spc2', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 189.1 74: (ns/day) (hour/ns) 74: Performance: 2374.025 0.010 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (233 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: 74: NOTE 3 [file unknown]: 74: You are using constraints on all bonds, whereas the forcefield has been 74: parametrized only with constraints involving hydrogen atoms. We suggest 74: using constraints = h-bonds instead, this will also improve performance. 74: 74: Number of degrees of freedom in T-Coupling group System is 23.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 74: NVE simulation: will use the initial temperature of 456.887 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 74: There are 9 non-linear virtual site constructions. Their contribution to 74: the energy error is approximated. In most cases this does not affect the 74: error significantly. 74: 74: 74: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 6 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'Alanine dipeptide in vacuo' 74: 16 steps, 0.0 ps. 74: Generated 2145 of the 2145 non-bonded parameter combinations 74: 74: Generated 2145 of the 2145 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 74: 74: turning all bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 74: 74: Cleaning up constraints and constant bonded interactions with virtual sites 74: 74: Removed 18 Angles with virtual sites, 21 left 74: 74: Removed 10 Proper Dih.s with virtual sites, 44 left 74: 74: Converted 15 Constraints with virtual sites to connections, 7 left 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.742 nm, buffer size 0.042 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.737 nm, buffer size 0.037 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.020 0.010 198.7 74: (ns/day) (hour/ns) 74: Performance: 147.045 0.163 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'Alanine dipeptide in vacuo', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 194.4 74: (ns/day) (hour/ns) 74: Performance: 1682.303 0.014 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (24 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: 74: NOTE 3 [file unknown]: 74: You are using constraints on all bonds, whereas the forcefield has been 74: parametrized only with constraints involving hydrogen atoms. We suggest 74: using constraints = h-bonds instead, this will also improve performance. 74: 74: Number of degrees of freedom in T-Coupling group System is 23.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 74: NVE simulation: will use the initial temperature of 456.887 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 74: There are 9 non-linear virtual site constructions. Their contribution to 74: the energy error is approximated. In most cases this does not affect the 74: error significantly. 74: 74: 74: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 6 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'Alanine dipeptide in vacuo' 74: 16 steps, 0.0 ps. 74: Generated 2145 of the 2145 non-bonded parameter combinations 74: 74: Generated 2145 of the 2145 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 74: 74: turning all bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 74: 74: Cleaning up constraints and constant bonded interactions with virtual sites 74: 74: Removed 18 Angles with virtual sites, 21 left 74: 74: Removed 10 Proper Dih.s with virtual sites, 44 left 74: 74: Converted 15 Constraints with virtual sites to connections, 7 left 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.742 nm, buffer size 0.042 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.737 nm, buffer size 0.037 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.015 0.007 198.4 74: (ns/day) (hour/ns) 74: Performance: 198.774 0.121 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'Alanine dipeptide in vacuo', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 194.0 74: (ns/day) (hour/ns) 74: Performance: 1737.336 0.014 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (22 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: 74: NOTE 3 [file unknown]: 74: You are using constraints on all bonds, whereas the forcefield has been 74: parametrized only with constraints involving hydrogen atoms. We suggest 74: using constraints = h-bonds instead, this will also improve performance. 74: 74: Number of degrees of freedom in T-Coupling group System is 23.00 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: 74: There are 9 non-linear virtual site constructions. Their contribution to 74: the energy error is approximated. In most cases this does not affect the 74: error significantly. 74: 74: 74: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 5 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 74: 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'Alanine dipeptide in vacuo' 74: 16 steps, 0.0 ps. 74: Generated 2145 of the 2145 non-bonded parameter combinations 74: 74: Generated 2145 of the 2145 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 74: 74: turning all bonds into constraints... 74: 74: Cleaning up constraints and constant bonded interactions with virtual sites 74: 74: Removed 18 Angles with virtual sites, 21 left 74: 74: Removed 10 Proper Dih.s with virtual sites, 44 left 74: 74: Converted 15 Constraints with virtual sites to connections, 7 left 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.754 nm, buffer size 0.054 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.017 0.009 198.2 74: (ns/day) (hour/ns) 74: Performance: 171.681 0.140 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 74: 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'Alanine dipeptide in vacuo', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 194.3 74: (ns/day) (hour/ns) 74: Performance: 1691.541 0.014 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (79 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: 74: NOTE 3 [file unknown]: 74: You are using constraints on all bonds, whereas the forcefield has been 74: parametrized only with constraints involving hydrogen atoms. We suggest 74: using constraints = h-bonds instead, this will also improve performance. 74: 74: Number of degrees of freedom in T-Coupling group System is 23.00 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: 74: There are 9 non-linear virtual site constructions. Their contribution to 74: the energy error is approximated. In most cases this does not affect the 74: error significantly. 74: 74: 74: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 5 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 74: 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'Alanine dipeptide in vacuo' 74: 16 steps, 0.0 ps. 74: Generated 2145 of the 2145 non-bonded parameter combinations 74: 74: Generated 2145 of the 2145 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 74: 74: turning all bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 74: 74: Cleaning up constraints and constant bonded interactions with virtual sites 74: 74: Removed 18 Angles with virtual sites, 21 left 74: 74: Removed 10 Proper Dih.s with virtual sites, 44 left 74: 74: Converted 15 Constraints with virtual sites to connections, 7 left 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.733 nm, buffer size 0.033 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.729 nm, buffer size 0.029 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.017 0.008 198.6 74: (ns/day) (hour/ns) 74: Performance: 173.274 0.139 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 74: 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'Alanine dipeptide in vacuo', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.004 0.002 197.7 74: (ns/day) (hour/ns) 74: Performance: 686.647 0.035 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (46 ms) 74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1170 ms total) 74: 74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.023 0.011 199.1 74: (ns/day) (hour/ns) 74: Performance: 129.169 0.186 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 183.6 74: (ns/day) (hour/ns) 74: Performance: 1379.443 0.017 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (26 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.021 0.011 198.6 74: (ns/day) (hour/ns) 74: Performance: 138.833 0.173 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 183.7 74: (ns/day) (hour/ns) 74: Performance: 1308.815 0.018 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (27 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.020 0.010 199.0 74: (ns/day) (hour/ns) 74: Performance: 143.842 0.167 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 185.0 74: (ns/day) (hour/ns) 74: Performance: 1955.123 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.021 0.011 198.5 74: (ns/day) (hour/ns) 74: Performance: 137.507 0.175 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 167.2 74: (ns/day) (hour/ns) 74: Performance: 1307.427 0.018 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (25 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.035 0.018 199.4 74: (ns/day) (hour/ns) 74: Performance: 82.766 0.290 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 185.7 74: (ns/day) (hour/ns) 74: Performance: 1341.885 0.018 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (32 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.017 0.009 198.9 74: (ns/day) (hour/ns) 74: Performance: 169.173 0.142 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 184.4 74: (ns/day) (hour/ns) 74: Performance: 1400.135 0.017 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (25 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.021 0.011 198.6 74: (ns/day) (hour/ns) 74: Performance: 139.550 0.172 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 184.4 74: (ns/day) (hour/ns) 74: Performance: 1446.488 0.017 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (27 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.018 0.009 198.9 74: (ns/day) (hour/ns) 74: Performance: 165.159 0.145 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 183.7 74: (ns/day) (hour/ns) 74: Performance: 1466.110 0.016 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (23 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.021 0.010 198.4 74: (ns/day) (hour/ns) 74: Performance: 142.159 0.169 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 185.1 74: (ns/day) (hour/ns) 74: Performance: 1377.901 0.017 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (25 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.019 0.009 198.0 74: (ns/day) (hour/ns) 74: Performance: 155.468 0.154 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 179.6 74: (ns/day) (hour/ns) 74: Performance: 1440.738 0.017 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (25 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.027 0.013 199.3 74: (ns/day) (hour/ns) 74: Performance: 109.914 0.218 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 183.9 74: (ns/day) (hour/ns) 74: Performance: 1394.115 0.017 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (31 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.023 0.011 199.6 74: (ns/day) (hour/ns) 74: Performance: 129.883 0.185 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 14 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 138.2 74: (ns/day) (hour/ns) 74: Performance: 1049.684 0.023 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (27 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.023 0.011 199.5 74: (ns/day) (hour/ns) 74: Performance: 130.033 0.185 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 11 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.003 0.002 174.2 74: (ns/day) (hour/ns) 74: Performance: 766.815 0.031 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (26 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.023 0.012 199.7 74: (ns/day) (hour/ns) 74: Performance: 125.529 0.191 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 186.0 74: (ns/day) (hour/ns) 74: Performance: 1913.822 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (25 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.025 0.013 199.7 74: (ns/day) (hour/ns) 74: Performance: 115.281 0.208 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 186.0 74: (ns/day) (hour/ns) 74: Performance: 1920.385 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (26 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.026 0.013 199.7 74: (ns/day) (hour/ns) 74: Performance: 114.919 0.209 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 11 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.003 0.001 191.8 74: (ns/day) (hour/ns) 74: Performance: 1018.954 0.024 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (26 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.025 0.012 199.7 74: (ns/day) (hour/ns) 74: Performance: 117.775 0.204 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 184.8 74: (ns/day) (hour/ns) 74: Performance: 1911.447 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (25 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.022 0.011 199.7 74: (ns/day) (hour/ns) 74: Performance: 131.471 0.183 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 184.8 74: (ns/day) (hour/ns) 74: Performance: 1916.203 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (23 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.021 0.011 199.6 74: (ns/day) (hour/ns) 74: Performance: 138.015 0.174 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 185.1 74: (ns/day) (hour/ns) 74: Performance: 1897.319 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (23 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.026 0.013 199.7 74: (ns/day) (hour/ns) 74: Performance: 111.619 0.215 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 13 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 119.3 74: (ns/day) (hour/ns) 74: Performance: 1235.083 0.019 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (26 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.021 0.011 199.6 74: (ns/day) (hour/ns) 74: Performance: 138.946 0.173 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 185.7 74: (ns/day) (hour/ns) 74: Performance: 1912.634 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (22 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.022 0.011 199.6 74: (ns/day) (hour/ns) 74: Performance: 130.585 0.184 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 13 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 130.6 74: (ns/day) (hour/ns) 74: Performance: 1384.403 0.017 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.019 0.010 199.1 74: (ns/day) (hour/ns) 74: Performance: 151.627 0.158 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 184.7 74: (ns/day) (hour/ns) 74: Performance: 1823.200 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (29 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.021 0.011 199.2 74: (ns/day) (hour/ns) 74: Performance: 136.272 0.176 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 185.1 74: (ns/day) (hour/ns) 74: Performance: 1865.716 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (30 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.017 0.009 199.0 74: (ns/day) (hour/ns) 74: Performance: 168.659 0.142 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 185.4 74: (ns/day) (hour/ns) 74: Performance: 1823.740 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (28 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.019 0.010 199.1 74: (ns/day) (hour/ns) 74: Performance: 151.418 0.159 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 185.1 74: (ns/day) (hour/ns) 74: Performance: 1805.038 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (29 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.018 0.009 199.0 74: (ns/day) (hour/ns) 74: Performance: 166.063 0.145 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 185.0 74: (ns/day) (hour/ns) 74: Performance: 1875.942 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (28 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.019 0.010 199.0 74: (ns/day) (hour/ns) 74: Performance: 154.436 0.155 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 184.6 74: (ns/day) (hour/ns) 74: Performance: 1813.006 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (29 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.018 0.009 199.0 74: (ns/day) (hour/ns) 74: Performance: 159.345 0.151 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 185.1 74: (ns/day) (hour/ns) 74: Performance: 1870.815 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (30 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.018 0.009 199.0 74: (ns/day) (hour/ns) 74: Performance: 161.099 0.149 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 185.2 74: (ns/day) (hour/ns) 74: Performance: 1873.660 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (28 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.017 0.009 199.0 74: (ns/day) (hour/ns) 74: Performance: 167.489 0.143 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 185.4 74: (ns/day) (hour/ns) 74: Performance: 1823.740 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (28 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.019 0.010 199.1 74: (ns/day) (hour/ns) 74: Performance: 150.622 0.159 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 184.9 74: (ns/day) (hour/ns) 74: Performance: 1879.376 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (29 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.016 0.008 198.8 74: (ns/day) (hour/ns) 74: Performance: 178.408 0.135 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 184.2 74: (ns/day) (hour/ns) 74: Performance: 1843.385 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (28 ms) 74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (899 ms total) 74: 74: [----------] Global test environment tear-down 74: [==========] 46 tests from 3 test suites ran. (2141 ms total) 74: [ PASSED ] 46 tests. 74/92 Test #74: MdrunNonIntegratorTests ................... Passed 2.16 sec test 75 Start 75: MdrunTpiTests 75: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-tpi-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunTpiTests.xml" 75: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 75: Test timeout computed to be: 600 75: [==========] Running 3 tests from 1 test suite. 75: [----------] Global test environment set-up. 75: [----------] 3 tests from Simple/TpiTest 75: [ RUN ] Simple/TpiTest.ReproducesOutput/0 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: TPI is not implemented for GPUs. 75: 75: Using 1 MPI thread 75: Using 1 OpenMP thread 75: 75: 75: NOTE: Thread affinity was not set. 75: Reading frames from gro file '216 water molecules', 648 atoms. 75: Reading frame 0 time 0.000 mu 6.291e+01 6.291e+01 75: Last frame 0 time 0.000 75: Generated 331705 of the 331705 non-bonded parameter combinations 75: 75: Generated 331705 of the 331705 1-4 parameter combinations 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: 75: Excluding 3 bonded neighbours molecule type 'methane' 75: Analysing residue names: 75: There are: 216 Water residues 75: There are: 1 Other residues 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data 75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (235 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/1 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: TPI is not implemented for GPUs. 75: 75: Using 1 MPI thread 75: Using 1 OpenMP thread 75: 75: 75: NOTE: Thread affinity was not set. 75: Reading frames from gro file '216 water molecules', 648 atoms. 75: Reading frame 0 time 0.000 mu 4.535e+01 4.535e+01 75: Last frame 0 time 0.000 75: Generated 331705 of the 331705 non-bonded parameter combinations 75: 75: Generated 331705 of the 331705 1-4 parameter combinations 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: 75: Excluding 3 bonded neighbours molecule type 'methane' 75: Analysing residue names: 75: There are: 216 Water residues 75: There are: 1 Other residues 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data 75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (219 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/2 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: TPI is not implemented for GPUs. 75: 75: Using 1 MPI thread 75: Using 1 OpenMP thread 75: 75: 75: NOTE: Thread affinity was not set. 75: Reading frames from gro file '216 water molecules', 648 atoms. 75: Reading frame 0 time 0.000 mu 6.203e+01 6.203e+01 75: Last frame 0 time 0.000 75: Generated 331705 of the 331705 non-bonded parameter combinations 75: 75: Generated 331705 of the 331705 1-4 parameter combinations 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: 75: Excluding 3 bonded neighbours molecule type 'methane' 75: Analysing residue names: 75: There are: 216 Water residues 75: There are: 1 Other residues 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data 75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (222 ms) 75: [----------] 3 tests from Simple/TpiTest (677 ms total) 75: 75: [----------] Global test environment tear-down 75: [==========] 3 tests from 1 test suite ran. (698 ms total) 75: [ PASSED ] 3 tests. 75/92 Test #75: MdrunTpiTests ............................. Passed 0.71 sec test 76 Start 76: MdrunMpiTests 76: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-mpi-test "-ntomp" "2" "-ntmpi" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunMpiTests.xml" 76: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 76: Test timeout computed to be: 600 76: [==========] Running 16 tests from 2 test suites. 76: [----------] Global test environment set-up. 76: [----------] 4 tests from MimicTest 76: [ RUN ] MimicTest.OneQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 76: For a correct single-point energy evaluation with nsteps = 0, use 76: continuation = yes to avoid constraining the input coordinates. 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group rest is 21.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 76: NVE simulation with an initial temperature of zero: will use a Verlet 76: buffer of 10%. Check your energy drift! 76: 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads 76: Using 2 OpenMP threads per tMPI thread 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro' 76: 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: 76: NOTE: 26 % of the run time was spent in domain decomposition, 76: 14 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.000 377.1 76: (ns/day) (hour/ns) 76: Performance: 195.410 0.123 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1803484127 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: 76: Generated 10 of the 10 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data 76: [ OK ] MimicTest.OneQuantumMol (7 ms) 76: [ RUN ] MimicTest.AllQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 76: For a correct single-point energy evaluation with nsteps = 0, use 76: continuation = yes to avoid constraining the input coordinates. 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group rest is 21.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 76: NVE simulation with an initial temperature of zero: will use a Verlet 76: buffer of 10%. Check your energy drift! 76: 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads 76: Using 2 OpenMP threads per tMPI thread 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro' 76: 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: 76: NOTE: 26 % of the run time was spent in domain decomposition, 76: 16 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.000 378.1 76: (ns/day) (hour/ns) 76: Performance: 221.238 0.108 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1074004017 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: 76: Generated 10 of the 10 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data 76: [ OK ] MimicTest.AllQuantumMol (5 ms) 76: [ RUN ] MimicTest.TwoQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 76: For a correct single-point energy evaluation with nsteps = 0, use 76: continuation = yes to avoid constraining the input coordinates. 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group rest is 21.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 76: NVE simulation with an initial temperature of zero: will use a Verlet 76: buffer of 10%. Check your energy drift! 76: 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads 76: Using 2 OpenMP threads per tMPI thread 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro' 76: 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: 76: NOTE: 26 % of the run time was spent in domain decomposition, 76: 13 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.000 377.0 76: (ns/day) (hour/ns) 76: Performance: 226.422 0.106 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -272798433 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: 76: Generated 10 of the 10 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data 76: [ OK ] MimicTest.TwoQuantumMol (5 ms) 76: [ RUN ] MimicTest.BondCuts 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 76: For a correct single-point energy evaluation with nsteps = 0, use 76: continuation = yes to avoid constraining the input coordinates. 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group rest is 66.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 76: NVE simulation: will use the initial temperature of 300.368 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads 76: Using 2 OpenMP threads per tMPI thread 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun 'UNNAMED in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 76: 76: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: 76: NOTE: 22 % of the run time was spent in domain decomposition, 76: 15 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 381.7 76: (ns/day) (hour/ns) 76: Performance: 152.681 0.157 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -8456491 76: 76: Generated 2211 of the 2211 non-bonded parameter combinations 76: 76: Generated 2211 of the 2211 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K 76: 76: Calculated rlist for 1x1 atom pair-list as 1.048 nm, buffer size 0.048 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 1.036 nm, buffer size 0.036 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: [ OK ] MimicTest.BondCuts (12 ms) 76: [----------] 4 tests from MimicTest (31 ms total) 76: 76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group rest is 9.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 76: NVE simulation with an initial temperature of zero: will use a Verlet 76: buffer of 10%. Check your energy drift! 76: 76: 76: There was 1 NOTE 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 9.00 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group rest is 9.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 76: NVE simulation with an initial temperature of zero: will use a Verlet 76: buffer of 10%. Check your energy drift! 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 76: The optimal PME mesh load for parallel simulations is below 0.5 76: and for highly parallel simulations between 0.25 and 0.33, 76: for higher performance, increase the cut-off and the PME grid spacing. 76: 76: 76: 76: There were 2 NOTEs 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 9.00 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 76: The optimal PME mesh load for parallel simulations is below 0.5 76: and for highly parallel simulations between 0.25 and 0.33, 76: for higher performance, increase the cut-off and the PME grid spacing. 76: 76: 76: 76: There was 1 NOTE 76: Setting the LD random seed to -604119317 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: 76: Generated 3 of the 3 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data 76: Setting the LD random seed to -6823953 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: 76: Generated 3 of the 3 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 1.017 nm, buffer size 0.017 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 1.005 nm, buffer size 0.005 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: Setting the LD random seed to -537412321 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: 76: Generated 3 of the 3 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 76: Calculating fourier grid dimensions for X Y Z 76: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 76: 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data 76: Setting the LD random seed to -1418760771 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: 76: Generated 3 of the 3 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: Calculating fourier grid dimensions for X Y Z 76: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 76: 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_No.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads 76: Using 2 OpenMP threads per tMPI thread 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 20 steps, 0.0 ps. 76: 76: Writing final coordinates. 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. 76: Average load imbalance: 1.5%. 76: The balanceable part of the MD step is 52%, load imbalance is computed from this. 76: Part of the total run time spent waiting due to load imbalance: 0.8%. 76: 76: 76: NOTE: 43 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.034 0.009 398.2 76: (ns/day) (hour/ns) 76: Performance: 212.981 0.113 76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (11 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot have separate PME ranks when PME is not used 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot have separate PME ranks when PME is not used 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_TemperatureAndPressure.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 10 to 50, rlist from 1.005 to 1.136 76: 76: Using 2 MPI threads 76: Using 2 OpenMP threads per tMPI thread 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 20 steps, 0.0 ps. 76: 76: Writing final coordinates. 76: 76: NOTE: 42 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.025 0.006 396.7 76: (ns/day) (hour/ns) 76: Performance: 291.292 0.082 76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (9 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot have separate PME ranks when PME is not used 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot have separate PME ranks when PME is not used 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads 76: Using 2 OpenMP threads per tMPI thread 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 20 steps, 0.0 ps. 76: 76: Writing final coordinates. 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. 76: Average load imbalance: 10.2%. 76: The balanceable part of the MD step is 10%, load imbalance is computed from this. 76: Part of the total run time spent waiting due to load imbalance: 1.0%. 76: 76: 76: NOTE: 24 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.046 0.012 398.2 76: (ns/day) (hour/ns) 76: Performance: 155.703 0.154 76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (150 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads 76: Using 2 OpenMP threads per tMPI thread 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 20 steps, 0.0 ps. 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.040 0.010 396.4 76: (ns/day) (hour/ns) 76: Performance: 181.056 0.133 76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (106 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 10 to 100, rlist from 1 to 1 76: 76: Using 2 MPI threads 76: Using 2 OpenMP threads per tMPI thread 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 20 steps, 0.0 ps. 76: 76: Writing final coordinates. 76: 76: NOTE: 23 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.042 0.011 397.7 76: (ns/day) (hour/ns) 76: Performance: 171.868 0.140 76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (25 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 10 to 100, rlist from 1 to 1 76: 76: Using 2 MPI threads 76: Using 2 OpenMP threads per tMPI thread 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 20 steps, 0.0 ps. 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.039 0.010 397.2 76: (ns/day) (hour/ns) 76: Performance: 185.831 0.129 76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (23 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (328 ms total) 76: 76: [----------] Global test environment tear-down 76: [==========] 16 tests from 2 test suites ran. (428 ms total) 76: [ PASSED ] 10 tests. 76: [ SKIPPED ] 6 tests, listed below: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76/92 Test #76: MdrunMpiTests ............................. Passed 0.44 sec test 77 Start 77: MdrunMultiSimTests 77: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-multisim-test "-ntmpi" "4" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunMultiSimTests.xml" 77: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 77: Test timeout computed to be: 600 77: [==========] Running 2 tests from 1 test suite. 77: [----------] Global test environment set-up. 77: [----------] 2 tests from InNvt/MultiSimTerminationTest 77: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 77: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (0 ms) 77: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 77: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (0 ms) 77: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 77: 77: [----------] Global test environment tear-down 77: [==========] 2 tests from 1 test suite ran. (26 ms total) 77: [ PASSED ] 2 tests. 77: 77: YOU HAVE 4 DISABLED TESTS 77: 77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.04 sec test 78 Start 78: MdrunMultiSimReplexTests 78: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-multisim-replex-test "-ntmpi" "4" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunMultiSimReplexTests.xml" 78: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 78: Test timeout computed to be: 600 78: [==========] Running 1 test from 1 test suite. 78: [----------] Global test environment set-up. 78: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest 78: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 78: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (0 ms) 78: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 78: 78: [----------] Global test environment tear-down 78: [==========] 1 test from 1 test suite ran. (27 ms total) 78: [ PASSED ] 1 test. 78: 78: YOU HAVE 4 DISABLED TESTS 78: 78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.04 sec test 79 Start 79: MdrunMultiSimReplexEquivalenceTests 79: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-multisim-replex-equivalence-test "-ntmpi" "4" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunMultiSimReplexEquivalenceTests.xml" 79: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 79: Test timeout computed to be: 600 79: [==========] Running 0 tests from 0 test suites. 79: [==========] 0 tests from 0 test suites ran. (0 ms total) 79: [ PASSED ] 0 tests. 79: 79: YOU HAVE 10 DISABLED TESTS 79: 79/92 Test #79: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.01 sec test 80 Start 80: MdrunMpi1RankPmeTests 80: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-mpi-pme-test "-ntomp" "2" "-ntmpi" "1" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunMpi1RankPmeTests.xml" 80: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 80: Test timeout computed to be: 600 80: [==========] Running 19 tests from 1 test suite. 80: [----------] Global test environment set-up. 80: [----------] 19 tests from ReproducesEnergies/PmeTest 80: Number of degrees of freedom in T-Coupling group rest is 12.00 80: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 80: NVE simulation: will use the initial temperature of 1046.791 K for 80: determining the Verlet buffer size 80: 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 80: The optimal PME mesh load for parallel simulations is below 0.5 80: and for highly parallel simulations between 0.25 and 0.33, 80: for higher performance, increase the cut-off and the PME grid spacing. 80: 80: 80: 80: There were 2 NOTEs 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 80: For a correct single-point energy evaluation with nsteps = 0, use 80: continuation = yes to avoid constraining the input coordinates. 80: 80: Number of degrees of freedom in T-Coupling group rest is 13.00 80: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 80: NVE simulation: will use the initial temperature of 966.268 K for 80: determining the Verlet buffer size 80: 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 80: The optimal PME mesh load for parallel simulations is below 0.5 80: and for highly parallel simulations between 0.25 and 0.33, 80: for higher performance, increase the cut-off and the PME grid spacing. 80: 80: 80: 80: There were 3 NOTEs 80: Setting the LD random seed to -1630072841 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'Methanol' 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 80: 80: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 80: 80: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: Calculating fourier grid dimensions for X Y Z 80: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 80: 80: Estimate for the relative computational load of the PME mesh part: 1.00 80: 80: This run will generate roughly 0 Mb of data 80: Setting the LD random seed to 1901658063 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'Methanol' 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 80: 80: Searching the wall atom type(s) 80: 80: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K 80: 80: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: Calculating fourier grid dimensions for X Y Z 80: Using a fourier grid of 28x28x128, spacing 0.108 0.108 0.118 80: 80: Estimate for the relative computational load of the PME mesh part: 1.00 80: 80: This run will generate roughly 0 Mb of data 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread 80: Using 2 OpenMP threads 80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc-and-methanol' 80: 20 steps, 0.0 ps. 80: 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) 80: Time: 0.659 0.330 200.0 80: (ns/day) (hour/ns) 80: Performance: 5.504 4.360 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (468 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread 80: Using 2 OpenMP threads 80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc-and-methanol' 80: 20 steps, 0.0 ps. 80: 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) 80: Time: 0.037 0.018 199.4 80: (ns/day) (hour/ns) 80: Performance: 99.007 0.242 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (23 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread 80: Using 2 OpenMP threads 80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc-and-methanol' 80: 0 steps, 0.0 ps. 80: 80: Core t (s) Wall t (s) (%) 80: Time: 0.003 0.002 193.3 80: (ns/day) (hour/ns) 80: Performance: 57.195 0.420 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (511 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets using PME rank(s) but the simulation is using only one rank 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets using PME rank(s) but the simulation is using only one rank 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets using PME rank(s) but the simulation is using only one rank 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets using PME rank(s) but the simulation is using only one rank 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets using PME rank(s) but the simulation is using only one rank 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets using PME rank(s) but the simulation is using only one rank 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets using PME rank(s) but the simulation is using only one rank 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets using PME rank(s) but the simulation is using only one rank 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread 80: Using 2 OpenMP threads 80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc-and-methanol' 80: 20 steps, 0.0 ps. 80: 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) 80: Time: 0.024 0.012 199.0 80: (ns/day) (hour/ns) 80: Performance: 152.517 0.157 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (17 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) 80: [----------] 19 tests from ReproducesEnergies/PmeTest (1023 ms total) 80: 80: [----------] Global test environment tear-down 80: [==========] 19 tests from 1 test suite ran. (1048 ms total) 80: [ PASSED ] 4 tests. 80: [ SKIPPED ] 15 tests, listed below: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu 80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 1.06 sec test 81 Start 81: MdrunMpi2RankPmeTests 81: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-mpi-pme-test "-ntomp" "2" "-ntmpi" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunMpi2RankPmeTests.xml" 81: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 81: Test timeout computed to be: 600 81: [==========] Running 19 tests from 1 test suite. 81: [----------] Global test environment set-up. 81: [----------] 19 tests from ReproducesEnergies/PmeTest 81: Number of degrees of freedom in T-Coupling group rest is 12.00 81: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 81: NVE simulation: will use the initial temperature of 1046.791 K for 81: determining the Verlet buffer size 81: 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 81: The optimal PME mesh load for parallel simulations is below 0.5 81: and for highly parallel simulations between 0.25 and 0.33, 81: for higher performance, increase the cut-off and the PME grid spacing. 81: 81: 81: 81: There were 2 NOTEs 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 81: For a correct single-point energy evaluation with nsteps = 0, use 81: continuation = yes to avoid constraining the input coordinates. 81: 81: Number of degrees of freedom in T-Coupling group rest is 13.00 81: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 81: NVE simulation: will use the initial temperature of 966.268 K for 81: determining the Verlet buffer size 81: 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 81: The optimal PME mesh load for parallel simulations is below 0.5 81: and for highly parallel simulations between 0.25 and 0.33, 81: for higher performance, increase the cut-off and the PME grid spacing. 81: 81: 81: 81: There were 3 NOTEs 81: Setting the LD random seed to -50332563 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'Methanol' 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 81: 81: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 81: 81: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: Calculating fourier grid dimensions for X Y Z 81: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 81: 81: Estimate for the relative computational load of the PME mesh part: 1.00 81: 81: This run will generate roughly 0 Mb of data 81: Setting the LD random seed to -1083744385 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'Methanol' 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 81: 81: Searching the wall atom type(s) 81: 81: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K 81: 81: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: Calculating fourier grid dimensions for X Y Z 81: Using a fourier grid of 28x28x128, spacing 0.108 0.108 0.118 81: 81: Estimate for the relative computational load of the PME mesh part: 1.00 81: 81: This run will generate roughly 0 Mb of data 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads 81: Using 2 OpenMP threads per tMPI thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc-and-methanol' 81: 20 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: 81: DLB was turned on during the run due to measured imbalance. 81: Average load imbalance: 16.2%. 81: The balanceable part of the MD step is 12%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 2.0%. 81: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 81: 81: 81: NOTE: 24 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) 81: Time: 0.050 0.013 398.2 81: (ns/day) (hour/ns) 81: Performance: 143.348 0.167 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (150 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads 81: Using 2 OpenMP threads per tMPI thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc-and-methanol' 81: 20 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: 81: DLB was turned on during the run due to measured imbalance. 81: Average load imbalance: 17.8%. 81: The balanceable part of the MD step is 12%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 2.2%. 81: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 81: 81: 81: NOTE: 21 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) 81: Time: 0.047 0.012 398.2 81: (ns/day) (hour/ns) 81: Performance: 154.660 0.155 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (19 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: it targets PME decomposition, but that is not supported 81: PME GPU does not support: 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: it targets PME decomposition, but that is not supported 81: PME GPU does not support: 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: it targets PME decomposition, but that is not supported 81: PME GPU does not support: 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads 81: Using 2 OpenMP threads per tMPI thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc-and-methanol' 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) 81: Time: 0.006 0.001 378.9 81: (ns/day) (hour/ns) 81: Performance: 58.417 0.411 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (496 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: it targets PME decomposition, but that is not supported 81: PME GPU does not support: 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: it targets PME decomposition, but that is not supported 81: PME GPU does not support: 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads 81: Using 2 OpenMP threads per tMPI thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc-and-methanol' 81: 20 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) 81: Time: 0.050 0.012 397.5 81: (ns/day) (hour/ns) 81: Performance: 145.175 0.165 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (106 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads 81: Using 2 OpenMP threads per tMPI thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc-and-methanol' 81: 20 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) 81: Time: 0.038 0.010 397.8 81: (ns/day) (hour/ns) 81: Performance: 188.421 0.127 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (14 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: PME GPU does not support: 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: PME GPU does not support: 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: PME GPU does not support: 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads 81: Using 2 OpenMP threads per tMPI thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc-and-methanol' 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) 81: Time: 0.006 0.002 379.8 81: (ns/day) (hour/ns) 81: Performance: 51.788 0.463 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (387 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: PME GPU does not support: 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: PME GPU does not support: 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads 81: Using 2 OpenMP threads per tMPI thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc-and-methanol' 81: 20 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. 81: Average load imbalance: 10.4%. 81: The balanceable part of the MD step is 12%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 1.3%. 81: 81: 81: NOTE: 28 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) 81: Time: 0.044 0.011 397.1 81: (ns/day) (hour/ns) 81: Performance: 162.103 0.148 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (18 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: it targets PME decomposition, but that is not supported 81: PME GPU does not support: 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: it targets PME decomposition, but that is not supported 81: PME GPU does not support: 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) 81: [----------] 19 tests from ReproducesEnergies/PmeTest (1195 ms total) 81: 81: [----------] Global test environment tear-down 81: [==========] 19 tests from 1 test suite ran. (1232 ms total) 81: [ PASSED ] 7 tests. 81: [ SKIPPED ] 12 tests, listed below: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu 81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 1.25 sec test 82 Start 82: MdrunCoordinationBasicTests1Rank 82: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-coordination-basic-test "-ntmpi" "1" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunCoordinationBasicTests1Rank.xml" 82: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 82: Test timeout computed to be: 1920 82: [==========] Running 1 test from 1 test suite. 82: [----------] Global test environment set-up. 82: [----------] 1 test from BasicPropagators/PeriodicActionsTest 82: [ RUN ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of 82: your simulation. 82: 82: 82: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: 82: 82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread 82: Using 1 OpenMP thread 82: 82: 82: NOTE: Thread affinity was not set. 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) 82: Time: 0.008 0.008 99.5 82: (ns/day) (hour/ns) 82: Performance: 181.477 0.132 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of 82: your simulation. 82: 82: 82: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: 82: 82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread 82: Using 1 OpenMP thread 82: 82: 82: NOTE: Thread affinity was not set. 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) 82: Time: 0.004 0.005 98.7 82: (ns/day) (hour/ns) 82: Performance: 324.139 0.074 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of 82: your simulation. 82: 82: 82: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: 82: 82: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: COM removal frequency is set to (1). 82: Other settings require a global communication frequency of 4. 82: Note that this will require additional global communication steps, 82: which will reduce performance when using multiple ranks. 82: Consider setting nstcomm to a multiple of 4. 82: 82: 82: There were 5 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread 82: Using 1 OpenMP thread 82: 82: 82: NOTE: Thread affinity was not set. 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) 82: Time: 0.005 0.005 99.2 82: (ns/day) (hour/ns) 82: Performance: 323.018 0.074 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of 82: your simulation. 82: 82: 82: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: 82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: COM removal frequency is set to (1). 82: Other settings require a global communication frequency of 100. 82: Note that this will require additional global communication steps, 82: which will reduce performance when using multiple ranks. 82: Consider setting nstcomm to a multiple of 100. 82: 82: 82: There were 4 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread 82: Using 1 OpenMP thread 82: 82: 82: NOTE: Thread affinity was not set. 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) 82: Time: 0.007 0.007 99.5 82: (ns/day) (hour/ns) 82: Performance: 204.155 0.118 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of 82: your simulation. 82: 82: 82: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: 82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: COM removal frequency is set to (1). 82: Other settings require a global communication frequency of 100. 82: Note that this will require additional global communication steps, 82: which will reduce performance when using multiple ranks. 82: Consider setting nstcomm to a multiple of 100. 82: 82: 82: There were 4 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread 82: Using 1 OpenMP thread 82: 82: 82: NOTE: Thread affinity was not set. 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) 82: Time: 0.006 0.006 99.3 82: (ns/day) (hour/ns) 82: Performance: 261.385 0.092 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of 82: your simulation. 82: 82: 82: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: 82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: COM removal frequency is set to (1). 82: Other settings require a global communication frequency of 100. 82: Note that this will require additional global communication steps, 82: which will reduce performance when using multiple ranks. 82: Consider setting nstcomm to a multiple of 100. 82: 82: 82: There were 4 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread 82: Using 1 OpenMP thread 82: 82: 82: NOTE: Thread affinity was not set. 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) 82: Time: 0.006 0.006 99.3 82: (ns/day) (hour/ns) 82: Performance: 247.126 0.097 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (62 ms) 82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (62 ms total) 82: 82: [----------] Global test environment tear-down 82: [==========] 1 test from 1 test suite ran. (99 ms total) 82: [ PASSED ] 1 test. 82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.11 sec test 83 Start 83: MdrunCoordinationBasicTests2Ranks 83: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-coordination-basic-test "-ntmpi" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunCoordinationBasicTests2Ranks.xml" 83: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 83: Test timeout computed to be: 1920 83: [==========] Running 1 test from 1 test suite. 83: [----------] Global test environment set-up. 83: [----------] 1 test from BasicPropagators/PeriodicActionsTest 83: [ RUN ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 83: that with the Verlet scheme, nstlist has no effect on the accuracy of 83: your simulation. 83: 83: 83: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: Setting nstcalcenergy (100) equal to nstenergy (1) 83: 83: Number of degrees of freedom in T-Coupling group System is 33.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: NVE simulation: will use the initial temperature of 68.810 K for 83: determining the Verlet buffer size 83: 83: 83: There were 3 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads 83: Using 1 OpenMP thread per tMPI thread 83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. 83: This can lead to significant performance degradation. 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Argon' 83: 16 steps, 0.0 ps. 83: Generated 1 of the 1 non-bonded parameter combinations 83: 83: Excluding 1 bonded neighbours molecule type 'Argon' 83: 83: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data 83: 83: Writing final coordinates. 83: 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. 83: Average load imbalance: 0.8%. 83: The balanceable part of the MD step is 53%, load imbalance is computed from this. 83: Part of the total run time spent waiting due to load imbalance: 0.4%. 83: 83: 83: NOTE: 45 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) 83: Time: 0.016 0.008 198.5 83: (ns/day) (hour/ns) 83: Performance: 178.905 0.134 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 83: that with the Verlet scheme, nstlist has no effect on the accuracy of 83: your simulation. 83: 83: 83: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: Setting nstcalcenergy (100) equal to nstenergy (1) 83: 83: Number of degrees of freedom in T-Coupling group System is 33.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: NVE simulation: will use the initial temperature of 68.810 K for 83: determining the Verlet buffer size 83: 83: 83: There were 3 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads 83: Using 1 OpenMP thread per tMPI thread 83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. 83: This can lead to significant performance degradation. 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Argon' 83: 16 steps, 0.0 ps. 83: Generated 1 of the 1 non-bonded parameter combinations 83: 83: Excluding 1 bonded neighbours molecule type 'Argon' 83: 83: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data 83: 83: Writing final coordinates. 83: 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. 83: Average load imbalance: 1.2%. 83: The balanceable part of the MD step is 49%, load imbalance is computed from this. 83: Part of the total run time spent waiting due to load imbalance: 0.6%. 83: 83: 83: NOTE: 43 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) 83: Time: 0.010 0.005 197.8 83: (ns/day) (hour/ns) 83: Performance: 277.411 0.087 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 83: that with the Verlet scheme, nstlist has no effect on the accuracy of 83: your simulation. 83: 83: 83: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: Setting nstcalcenergy (100) equal to nstenergy (4) 83: 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 83: setting nstcomm equal to nstcalcenergy for less overhead 83: 83: Number of degrees of freedom in T-Coupling group System is 33.00 83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: NVE simulation: will use the initial temperature of 68.810 K for 83: determining the Verlet buffer size 83: 83: 83: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: COM removal frequency is set to (1). 83: Other settings require a global communication frequency of 4. 83: Note that this will require additional global communication steps, 83: which will reduce performance when using multiple ranks. 83: Consider setting nstcomm to a multiple of 4. 83: 83: 83: There were 5 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads 83: Using 1 OpenMP thread per tMPI thread 83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. 83: This can lead to significant performance degradation. 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Argon' 83: 16 steps, 0.0 ps. 83: Generated 1 of the 1 non-bonded parameter combinations 83: 83: Excluding 1 bonded neighbours molecule type 'Argon' 83: 83: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data 83: 83: Writing final coordinates. 83: 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. 83: Average load imbalance: 1.9%. 83: The balanceable part of the MD step is 45%, load imbalance is computed from this. 83: Part of the total run time spent waiting due to load imbalance: 0.9%. 83: 83: 83: NOTE: 45 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) 83: Time: 0.010 0.005 198.2 83: (ns/day) (hour/ns) 83: Performance: 297.218 0.081 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 83: that with the Verlet scheme, nstlist has no effect on the accuracy of 83: your simulation. 83: 83: 83: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 83: setting nstcomm equal to nstcalcenergy for less overhead 83: 83: Number of degrees of freedom in T-Coupling group System is 33.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: NVE simulation: will use the initial temperature of 68.810 K for 83: determining the Verlet buffer size 83: 83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: COM removal frequency is set to (1). 83: Other settings require a global communication frequency of 100. 83: Note that this will require additional global communication steps, 83: which will reduce performance when using multiple ranks. 83: Consider setting nstcomm to a multiple of 100. 83: 83: 83: There were 4 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads 83: Using 1 OpenMP thread per tMPI thread 83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. 83: This can lead to significant performance degradation. 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Argon' 83: 16 steps, 0.0 ps. 83: Generated 1 of the 1 non-bonded parameter combinations 83: 83: Excluding 1 bonded neighbours molecule type 'Argon' 83: 83: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data 83: 83: Writing final coordinates. 83: 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. 83: Average load imbalance: 1.0%. 83: The balanceable part of the MD step is 43%, load imbalance is computed from this. 83: Part of the total run time spent waiting due to load imbalance: 0.4%. 83: 83: 83: NOTE: 46 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) 83: Time: 0.012 0.006 197.9 83: (ns/day) (hour/ns) 83: Performance: 243.772 0.098 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 83: that with the Verlet scheme, nstlist has no effect on the accuracy of 83: your simulation. 83: 83: 83: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 83: setting nstcomm equal to nstcalcenergy for less overhead 83: 83: Number of degrees of freedom in T-Coupling group System is 33.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: NVE simulation: will use the initial temperature of 68.810 K for 83: determining the Verlet buffer size 83: 83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: COM removal frequency is set to (1). 83: Other settings require a global communication frequency of 100. 83: Note that this will require additional global communication steps, 83: which will reduce performance when using multiple ranks. 83: Consider setting nstcomm to a multiple of 100. 83: 83: 83: There were 4 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads 83: Using 1 OpenMP thread per tMPI thread 83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. 83: This can lead to significant performance degradation. 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Argon' 83: 16 steps, 0.0 ps. 83: Generated 1 of the 1 non-bonded parameter combinations 83: 83: Excluding 1 bonded neighbours molecule type 'Argon' 83: 83: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data 83: 83: Writing final coordinates. 83: 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. 83: Average load imbalance: 4.6%. 83: The balanceable part of the MD step is 40%, load imbalance is computed from this. 83: Part of the total run time spent waiting due to load imbalance: 1.9%. 83: 83: 83: NOTE: 47 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) 83: Time: 0.015 0.008 198.1 83: (ns/day) (hour/ns) 83: Performance: 191.614 0.125 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 83: that with the Verlet scheme, nstlist has no effect on the accuracy of 83: your simulation. 83: 83: 83: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 83: setting nstcomm equal to nstcalcenergy for less overhead 83: 83: Number of degrees of freedom in T-Coupling group System is 33.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: NVE simulation: will use the initial temperature of 68.810 K for 83: determining the Verlet buffer size 83: 83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: COM removal frequency is set to (1). 83: Other settings require a global communication frequency of 100. 83: Note that this will require additional global communication steps, 83: which will reduce performance when using multiple ranks. 83: Consider setting nstcomm to a multiple of 100. 83: 83: 83: There were 4 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads 83: Using 1 OpenMP thread per tMPI thread 83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. 83: This can lead to significant performance degradation. 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Argon' 83: 16 steps, 0.0 ps. 83: Generated 1 of the 1 non-bonded parameter combinations 83: 83: Excluding 1 bonded neighbours molecule type 'Argon' 83: 83: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data 83: 83: Writing final coordinates. 83: 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. 83: Average load imbalance: 1.8%. 83: The balanceable part of the MD step is 42%, load imbalance is computed from this. 83: Part of the total run time spent waiting due to load imbalance: 0.8%. 83: 83: 83: NOTE: 46 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) 83: Time: 0.014 0.007 198.2 83: (ns/day) (hour/ns) 83: Performance: 204.933 0.117 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (71 ms) 83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (71 ms total) 83: 83: [----------] Global test environment tear-down 83: [==========] 1 test from 1 test suite ran. (101 ms total) 83: [ PASSED ] 1 test. 83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.11 sec test 84 Start 84: MdrunCoordinationCouplingTests1Rank 84: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-coordination-coupling-test "-ntmpi" "1" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunCoordinationCouplingTests1Rank.xml" 84: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 84: Test timeout computed to be: 1920 84: [==========] Running 25 tests from 1 test suite. 84: [----------] Global test environment set-up. 84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) 84: Performance: 184.975 0.130 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.5 84: (ns/day) (hour/ns) 84: Performance: 281.795 0.085 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 4. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 4. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.004 0.004 99.4 84: (ns/day) (hour/ns) 84: Performance: 333.293 0.072 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 100. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) 84: Performance: 225.012 0.107 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 100. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) 84: Performance: 231.715 0.104 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 100. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) 84: Performance: 222.396 0.108 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (62 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.014 0.014 99.8 84: (ns/day) (hour/ns) 84: Performance: 104.592 0.229 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) 84: Performance: 317.983 0.075 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.5 84: (ns/day) (hour/ns) 84: Performance: 294.793 0.081 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 239.927 0.100 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 242.753 0.099 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) 84: Performance: 219.433 0.109 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (66 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) 84: Performance: 216.938 0.111 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) 84: Performance: 307.354 0.078 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.004 0.004 99.4 84: (ns/day) (hour/ns) 84: Performance: 328.933 0.073 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 257.884 0.093 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 258.751 0.093 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) 84: Performance: 201.894 0.119 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (58 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.6 84: (ns/day) (hour/ns) 84: Performance: 192.182 0.125 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) 84: Performance: 294.090 0.082 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.2 84: (ns/day) (hour/ns) 84: Performance: 278.106 0.086 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) 84: Performance: 210.503 0.114 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 250.451 0.096 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 245.638 0.098 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (61 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 261.086 0.092 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.004 0.004 99.4 84: (ns/day) (hour/ns) 84: Performance: 347.428 0.069 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.004 0.004 99.4 84: (ns/day) (hour/ns) 84: Performance: 366.549 0.065 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 258.685 0.093 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.5 84: (ns/day) (hour/ns) 84: Performance: 274.121 0.088 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.5 84: (ns/day) (hour/ns) 84: Performance: 273.597 0.088 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (54 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 241.044 0.100 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.004 0.004 99.4 84: (ns/day) (hour/ns) 84: Performance: 335.435 0.072 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.004 0.004 99.4 84: (ns/day) (hour/ns) 84: Performance: 337.345 0.071 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 260.303 0.092 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.007 99.6 84: (ns/day) (hour/ns) 84: Performance: 225.969 0.106 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.6 84: (ns/day) (hour/ns) 84: Performance: 188.802 0.127 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (59 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 242.772 0.099 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.5 84: (ns/day) (hour/ns) 84: Performance: 280.678 0.086 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) 84: Performance: 322.089 0.075 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 233.188 0.103 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 234.163 0.102 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 230.578 0.104 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (59 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) 84: Performance: 215.662 0.111 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) 84: Performance: 296.925 0.081 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) 84: Performance: 234.136 0.103 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 259.252 0.093 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) 84: Performance: 197.950 0.121 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 243.146 0.099 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (62 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 254.035 0.094 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.5 84: (ns/day) (hour/ns) 84: Performance: 306.802 0.078 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.5 84: (ns/day) (hour/ns) 84: Performance: 308.802 0.078 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 266.346 0.090 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 261.164 0.092 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) 84: Performance: 217.966 0.110 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (57 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.5 84: (ns/day) (hour/ns) 84: Performance: 221.836 0.108 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) 84: Performance: 313.197 0.077 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.2 84: (ns/day) (hour/ns) 84: Performance: 300.487 0.080 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 239.852 0.100 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 230.079 0.104 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 251.104 0.096 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (59 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) 84: Performance: 212.405 0.113 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.004 0.004 99.4 84: (ns/day) (hour/ns) 84: Performance: 326.978 0.073 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) 84: Performance: 318.245 0.075 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) 84: Performance: 232.046 0.103 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) 84: Performance: 213.798 0.112 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 226.993 0.106 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (60 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) 84: Performance: 221.700 0.108 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.004 0.004 99.4 84: (ns/day) (hour/ns) 84: Performance: 327.465 0.073 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.010 0.010 99.7 84: (ns/day) (hour/ns) 84: Performance: 150.479 0.159 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 240.470 0.100 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.5 84: (ns/day) (hour/ns) 84: Performance: 271.476 0.088 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.3 84: (ns/day) (hour/ns) 84: Performance: 240.076 0.100 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (63 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.018 0.018 99.8 84: (ns/day) (hour/ns) 84: Performance: 83.026 0.289 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.2 84: (ns/day) (hour/ns) 84: Performance: 316.317 0.076 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 4. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 4. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.004 0.004 99.2 84: (ns/day) (hour/ns) 84: Performance: 337.641 0.071 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 100. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.2 84: (ns/day) (hour/ns) 84: Performance: 240.095 0.100 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 100. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.007 99.3 84: (ns/day) (hour/ns) 84: Performance: 225.028 0.107 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 100. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) 84: Performance: 231.723 0.104 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (72 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) 84: Performance: 236.237 0.102 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.2 84: (ns/day) (hour/ns) 84: Performance: 293.795 0.082 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.0 84: (ns/day) (hour/ns) 84: Performance: 279.595 0.086 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) 84: Performance: 246.779 0.097 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) 84: Performance: 245.520 0.098 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.007 99.4 84: (ns/day) (hour/ns) 84: Performance: 225.432 0.106 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (61 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) 84: Performance: 219.919 0.109 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) 84: Performance: 227.337 0.106 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.016 0.016 99.8 84: (ns/day) (hour/ns) 84: Performance: 94.463 0.254 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.3 84: (ns/day) (hour/ns) 84: Performance: 243.540 0.099 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.5 84: (ns/day) (hour/ns) 84: Performance: 207.511 0.116 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) 84: Performance: 233.064 0.103 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (75 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) 84: Performance: 211.930 0.113 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.2 84: (ns/day) (hour/ns) 84: Performance: 315.491 0.076 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) 84: Performance: 168.608 0.142 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.3 84: (ns/day) (hour/ns) 84: Performance: 243.252 0.099 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) 84: Performance: 232.853 0.103 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) 84: Performance: 235.461 0.102 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (65 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) 84: Performance: 218.802 0.110 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.6 84: (ns/day) (hour/ns) 84: Performance: 292.985 0.082 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 4. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 4. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.6 84: (ns/day) (hour/ns) 84: Performance: 294.090 0.082 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 100. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) 84: Performance: 187.754 0.128 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 100. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.8 84: (ns/day) (hour/ns) 84: Performance: 176.602 0.136 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 100. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) 84: Performance: 184.344 0.130 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (67 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.009 99.7 84: (ns/day) (hour/ns) 84: Performance: 172.604 0.139 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.7 84: (ns/day) (hour/ns) 84: Performance: 196.793 0.122 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.7 84: (ns/day) (hour/ns) 84: Performance: 217.766 0.110 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) 84: Performance: 181.205 0.132 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.7 84: (ns/day) (hour/ns) 84: Performance: 170.890 0.140 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) 84: Performance: 174.053 0.138 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (75 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) 84: Performance: 183.046 0.131 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) 84: Performance: 232.924 0.103 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) 84: Performance: 234.056 0.103 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.8 84: (ns/day) (hour/ns) 84: Performance: 159.531 0.150 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.7 84: (ns/day) (hour/ns) 84: Performance: 158.819 0.151 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) 84: Performance: 179.557 0.134 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (74 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.6 84: (ns/day) (hour/ns) 84: Performance: 168.175 0.143 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) 84: Performance: 285.517 0.084 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.5 84: (ns/day) (hour/ns) 84: Performance: 300.796 0.080 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.6 84: (ns/day) (hour/ns) 84: Performance: 191.263 0.125 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.8 84: (ns/day) (hour/ns) 84: Performance: 188.888 0.127 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.6 84: (ns/day) (hour/ns) 84: Performance: 185.298 0.130 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (69 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.008 99.5 84: (ns/day) (hour/ns) 84: Performance: 195.184 0.123 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) 84: Performance: 231.741 0.104 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) 84: Performance: 264.142 0.091 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.7 84: (ns/day) (hour/ns) 84: Performance: 211.319 0.114 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) 84: Performance: 178.542 0.134 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) 84: Performance: 188.888 0.127 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (69 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.6 84: (ns/day) (hour/ns) 84: Performance: 179.766 0.134 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) 84: Performance: 245.393 0.098 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.7 84: (ns/day) (hour/ns) 84: Performance: 208.735 0.115 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) 84: Performance: 178.114 0.135 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.011 0.011 99.8 84: (ns/day) (hour/ns) 84: Performance: 136.182 0.176 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) 84: Performance: 194.906 0.123 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (73 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.015 0.015 99.7 84: (ns/day) (hour/ns) 84: Performance: 100.127 0.240 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.6 84: (ns/day) (hour/ns) 84: Performance: 269.069 0.089 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.012 0.012 99.8 84: (ns/day) (hour/ns) 84: Performance: 122.482 0.196 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) 84: Performance: 182.212 0.132 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) 84: Performance: 190.778 0.126 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.010 0.010 99.8 84: (ns/day) (hour/ns) 84: Performance: 151.814 0.158 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (83 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: MTTK coupling is deprecated and will soon be removed 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: for current Trotter decomposition methods with vv, nsttcouple and 84: nstpcouple must be equal. Both have been reset to 84: min(nsttcouple,nstpcouple) = 2 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) 84: Performance: 148.323 0.162 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: MTTK coupling is deprecated and will soon be removed 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: for current Trotter decomposition methods with vv, nsttcouple and 84: nstpcouple must be equal. Both have been reset to 84: min(nsttcouple,nstpcouple) = 2 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) 84: Performance: 215.518 0.111 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: MTTK coupling is deprecated and will soon be removed 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: for current Trotter decomposition methods with vv, nsttcouple and 84: nstpcouple must be equal. Both have been reset to 84: min(nsttcouple,nstpcouple) = 2 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 5 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) 84: Performance: 220.478 0.109 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: MTTK coupling is deprecated and will soon be removed 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: for current Trotter decomposition methods with vv, nsttcouple and 84: nstpcouple must be equal. Both have been reset to 84: min(nsttcouple,nstpcouple) = 2 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 5 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) 84: Performance: 170.772 0.141 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: MTTK coupling is deprecated and will soon be removed 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: for current Trotter decomposition methods with vv, nsttcouple and 84: nstpcouple must be equal. Both have been reset to 84: min(nsttcouple,nstpcouple) = 2 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 5 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) 84: Performance: 179.950 0.133 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: MTTK coupling is deprecated and will soon be removed 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: for current Trotter decomposition methods with vv, nsttcouple and 84: nstpcouple must be equal. Both have been reset to 84: min(nsttcouple,nstpcouple) = 2 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 5 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.010 0.010 99.7 84: (ns/day) (hour/ns) 84: Performance: 140.486 0.171 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (77 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.6 84: (ns/day) (hour/ns) 84: Performance: 167.435 0.143 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.5 84: (ns/day) (hour/ns) 84: Performance: 219.645 0.109 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) 84: Performance: 242.400 0.099 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.7 84: (ns/day) (hour/ns) 84: Performance: 196.360 0.122 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) 84: Performance: 190.766 0.126 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) 84: Performance: 175.535 0.137 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (69 ms) 84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1661 ms total) 84: 84: [----------] Global test environment tear-down 84: [==========] 25 tests from 1 test suite ran. (1680 ms total) 84: [ PASSED ] 25 tests. 84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 1.69 sec test 85 Start 85: MdrunCoordinationCouplingTests2Ranks 85: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-coordination-coupling-test "-ntmpi" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunCoordinationCouplingTests2Ranks.xml" 85: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 85: Test timeout computed to be: 1920 85: [==========] Running 25 tests from 1 test suite. 85: [----------] Global test environment set-up. 85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.4%. 85: The balanceable part of the MD step is 53%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.017 0.009 199.0 85: (ns/day) (hour/ns) 85: Performance: 170.654 0.141 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 3.5%. 85: The balanceable part of the MD step is 49%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.011 0.005 198.5 85: (ns/day) (hour/ns) 85: Performance: 267.898 0.090 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 4. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 4. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 3.8%. 85: The balanceable part of the MD step is 39%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: 85: 85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.011 0.005 197.8 85: (ns/day) (hour/ns) 85: Performance: 269.610 0.089 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 100. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 100. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. 85: Average load imbalance: 8.8%. 85: The balanceable part of the MD step is 37%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 3.3%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.012 0.006 197.4 85: (ns/day) (hour/ns) 85: Performance: 241.526 0.099 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 100. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 100. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. 85: Average load imbalance: 6.3%. 85: The balanceable part of the MD step is 34%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 2.1%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 198.8 85: (ns/day) (hour/ns) 85: Performance: 211.704 0.113 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 100. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 100. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. 85: Average load imbalance: 6.1%. 85: The balanceable part of the MD step is 38%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 2.3%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.015 0.008 198.3 85: (ns/day) (hour/ns) 85: Performance: 192.278 0.125 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (71 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.7%. 85: The balanceable part of the MD step is 51%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: 85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.015 0.008 198.1 85: (ns/day) (hour/ns) 85: Performance: 194.353 0.123 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.0%. 85: The balanceable part of the MD step is 41%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: 85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.009 0.005 198.3 85: (ns/day) (hour/ns) 85: Performance: 306.772 0.078 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 4.4%. 85: The balanceable part of the MD step is 36%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.6%. 85: 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.010 0.005 198.4 85: (ns/day) (hour/ns) 85: Performance: 286.339 0.084 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. 85: Average load imbalance: 5.3%. 85: The balanceable part of the MD step is 43%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 2.3%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.012 0.006 197.8 85: (ns/day) (hour/ns) 85: Performance: 241.663 0.099 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.2%. 85: The balanceable part of the MD step is 40%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.012 0.006 197.9 85: (ns/day) (hour/ns) 85: Performance: 235.961 0.102 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.6%. 85: The balanceable part of the MD step is 43%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 198.7 85: (ns/day) (hour/ns) 85: Performance: 208.297 0.115 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (68 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.7%. 85: The balanceable part of the MD step is 52%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 198.7 85: (ns/day) (hour/ns) 85: Performance: 202.588 0.118 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.3%. 85: The balanceable part of the MD step is 46%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: 85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.011 0.006 198.5 85: (ns/day) (hour/ns) 85: Performance: 264.449 0.091 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.6%. 85: The balanceable part of the MD step is 44%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.009 0.005 198.3 85: (ns/day) (hour/ns) 85: Performance: 315.281 0.076 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.1%. 85: The balanceable part of the MD step is 44%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.011 0.006 198.5 85: (ns/day) (hour/ns) 85: Performance: 254.944 0.094 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 3.0%. 85: The balanceable part of the MD step is 44%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.012 0.006 198.6 85: (ns/day) (hour/ns) 85: Performance: 234.658 0.102 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. 85: Average load imbalance: 6.0%. 85: The balanceable part of the MD step is 41%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 2.5%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.012 0.006 198.6 85: (ns/day) (hour/ns) 85: Performance: 239.409 0.100 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (62 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 3.2%. 85: The balanceable part of the MD step is 53%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.006 198.6 85: (ns/day) (hour/ns) 85: Performance: 228.234 0.105 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.9%. 85: The balanceable part of the MD step is 50%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: 85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.009 0.004 198.1 85: (ns/day) (hour/ns) 85: Performance: 328.250 0.073 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. 85: Average load imbalance: 5.7%. 85: The balanceable part of the MD step is 45%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 2.6%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.010 0.005 198.2 85: (ns/day) (hour/ns) 85: Performance: 302.368 0.079 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.5%. 85: The balanceable part of the MD step is 42%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 198.8 85: (ns/day) (hour/ns) 85: Performance: 209.195 0.115 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. 85: Average load imbalance: 6.5%. 85: The balanceable part of the MD step is 43%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 2.8%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 198.8 85: (ns/day) (hour/ns) 85: Performance: 208.951 0.115 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.4%. 85: The balanceable part of the MD step is 44%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.007 198.7 85: (ns/day) (hour/ns) 85: Performance: 224.075 0.107 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (62 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.012 0.006 198.6 85: (ns/day) (hour/ns) 85: Performance: 234.239 0.102 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.017 0.009 199.1 85: (ns/day) (hour/ns) 85: Performance: 167.178 0.144 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.008 0.004 197.0 85: (ns/day) (hour/ns) 85: Performance: 375.097 0.064 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.012 0.006 198.7 85: (ns/day) (hour/ns) 85: Performance: 244.711 0.098 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.012 0.006 198.6 85: (ns/day) (hour/ns) 85: Performance: 251.653 0.095 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.011 0.005 198.5 85: (ns/day) (hour/ns) 85: Performance: 271.481 0.088 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (62 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.015 0.008 198.9 85: (ns/day) (hour/ns) 85: Performance: 190.831 0.126 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.009 0.005 198.1 85: (ns/day) (hour/ns) 85: Performance: 314.412 0.076 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.009 0.005 198.2 85: (ns/day) (hour/ns) 85: Performance: 309.757 0.077 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.006 198.6 85: (ns/day) (hour/ns) 85: Performance: 227.068 0.106 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.033 0.017 199.4 85: (ns/day) (hour/ns) 85: Performance: 88.861 0.270 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.011 0.006 198.4 85: (ns/day) (hour/ns) 85: Performance: 261.264 0.092 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (71 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 198.8 85: (ns/day) (hour/ns) 85: Performance: 211.839 0.113 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.009 0.004 197.9 85: (ns/day) (hour/ns) 85: Performance: 338.429 0.071 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.008 0.004 197.8 85: (ns/day) (hour/ns) 85: Performance: 357.312 0.067 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.007 198.6 85: (ns/day) (hour/ns) 85: Performance: 225.729 0.106 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.007 198.6 85: (ns/day) (hour/ns) 85: Performance: 222.976 0.108 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.011 0.006 198.4 85: (ns/day) (hour/ns) 85: Performance: 255.839 0.094 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (60 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.012 0.006 198.4 85: (ns/day) (hour/ns) 85: Performance: 240.329 0.100 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.009 0.004 198.0 85: (ns/day) (hour/ns) 85: Performance: 336.470 0.071 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.008 0.004 197.8 85: (ns/day) (hour/ns) 85: Performance: 344.283 0.070 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.012 0.006 198.5 85: (ns/day) (hour/ns) 85: Performance: 238.727 0.101 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.012 0.006 198.4 85: (ns/day) (hour/ns) 85: Performance: 245.844 0.098 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.064 0.032 199.6 85: (ns/day) (hour/ns) 85: Performance: 45.866 0.523 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (85 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 198.8 85: (ns/day) (hour/ns) 85: Performance: 211.595 0.113 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.009 0.005 198.1 85: (ns/day) (hour/ns) 85: Performance: 317.524 0.076 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.011 0.006 198.5 85: (ns/day) (hour/ns) 85: Performance: 253.919 0.095 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.007 198.5 85: (ns/day) (hour/ns) 85: Performance: 219.320 0.109 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.012 0.006 198.7 85: (ns/day) (hour/ns) 85: Performance: 250.573 0.096 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.012 0.006 198.8 85: (ns/day) (hour/ns) 85: Performance: 241.270 0.099 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (62 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.007 198.7 85: (ns/day) (hour/ns) 85: Performance: 221.497 0.108 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.010 0.005 198.5 85: (ns/day) (hour/ns) 85: Performance: 288.938 0.083 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.009 0.004 198.2 85: (ns/day) (hour/ns) 85: Performance: 330.681 0.073 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 198.8 85: (ns/day) (hour/ns) 85: Performance: 204.671 0.117 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.023 0.012 199.3 85: (ns/day) (hour/ns) 85: Performance: 124.671 0.193 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.012 0.006 198.6 85: (ns/day) (hour/ns) 85: Performance: 249.190 0.096 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (67 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 198.8 85: (ns/day) (hour/ns) 85: Performance: 204.403 0.117 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.011 0.005 198.5 85: (ns/day) (hour/ns) 85: Performance: 275.950 0.087 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.011 0.006 198.5 85: (ns/day) (hour/ns) 85: Performance: 266.941 0.090 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.017 0.008 199.0 85: (ns/day) (hour/ns) 85: Performance: 175.121 0.137 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.006 198.7 85: (ns/day) (hour/ns) 85: Performance: 226.747 0.106 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.006 198.7 85: (ns/day) (hour/ns) 85: Performance: 233.245 0.103 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (65 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 198.8 85: (ns/day) (hour/ns) 85: Performance: 213.620 0.112 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.009 0.004 198.0 85: (ns/day) (hour/ns) 85: Performance: 331.750 0.072 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.008 0.004 197.9 85: (ns/day) (hour/ns) 85: Performance: 343.362 0.070 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.011 0.006 198.4 85: (ns/day) (hour/ns) 85: Performance: 254.554 0.094 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.007 198.6 85: (ns/day) (hour/ns) 85: Performance: 224.491 0.107 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.021 0.011 199.1 85: (ns/day) (hour/ns) 85: Performance: 139.847 0.172 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (72 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.015 0.008 199.1 85: (ns/day) (hour/ns) 85: Performance: 193.723 0.124 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.010 0.005 198.6 85: (ns/day) (hour/ns) 85: Performance: 299.254 0.080 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 4. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 4. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.008 0.004 198.5 85: (ns/day) (hour/ns) 85: Performance: 345.325 0.069 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 100. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 100. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.006 198.9 85: (ns/day) (hour/ns) 85: Performance: 231.432 0.104 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 100. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 100. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.012 0.006 198.9 85: (ns/day) (hour/ns) 85: Performance: 248.231 0.097 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 100. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 100. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.012 0.006 198.8 85: (ns/day) (hour/ns) 85: Performance: 245.731 0.098 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (60 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.006 198.8 85: (ns/day) (hour/ns) 85: Performance: 230.980 0.104 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.010 0.005 198.5 85: (ns/day) (hour/ns) 85: Performance: 300.385 0.080 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.009 0.005 198.5 85: (ns/day) (hour/ns) 85: Performance: 308.346 0.078 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.012 0.006 198.9 85: (ns/day) (hour/ns) 85: Performance: 235.889 0.102 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.012 0.006 198.8 85: (ns/day) (hour/ns) 85: Performance: 237.618 0.101 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.012 0.006 198.6 85: (ns/day) (hour/ns) 85: Performance: 245.208 0.098 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (61 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.007 198.8 85: (ns/day) (hour/ns) 85: Performance: 224.454 0.107 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.009 0.005 198.5 85: (ns/day) (hour/ns) 85: Performance: 315.443 0.076 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.010 0.005 198.6 85: (ns/day) (hour/ns) 85: Performance: 296.532 0.081 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.011 0.005 198.7 85: (ns/day) (hour/ns) 85: Performance: 268.629 0.089 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.006 198.8 85: (ns/day) (hour/ns) 85: Performance: 227.002 0.106 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 198.9 85: (ns/day) (hour/ns) 85: Performance: 213.761 0.112 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (61 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.006 198.8 85: (ns/day) (hour/ns) 85: Performance: 227.391 0.106 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.011 0.006 198.6 85: (ns/day) (hour/ns) 85: Performance: 255.791 0.094 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.010 0.005 198.4 85: (ns/day) (hour/ns) 85: Performance: 303.709 0.079 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.006 198.7 85: (ns/day) (hour/ns) 85: Performance: 229.684 0.104 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 198.8 85: (ns/day) (hour/ns) 85: Performance: 216.207 0.111 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.006 198.7 85: (ns/day) (hour/ns) 85: Performance: 228.191 0.105 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (62 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.9%. 85: The balanceable part of the MD step is 59%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.006 197.8 85: (ns/day) (hour/ns) 85: Performance: 226.951 0.106 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.1%. 85: The balanceable part of the MD step is 57%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.011 0.006 196.8 85: (ns/day) (hour/ns) 85: Performance: 257.760 0.093 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 4. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 4. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.3%. 85: The balanceable part of the MD step is 45%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.010 0.005 196.8 85: (ns/day) (hour/ns) 85: Performance: 303.620 0.079 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 100. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 100. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. 85: Average load imbalance: 7.5%. 85: The balanceable part of the MD step is 49%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 3.6%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.016 0.008 198.0 85: (ns/day) (hour/ns) 85: Performance: 185.619 0.129 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 100. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 100. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. 85: Average load imbalance: 5.0%. 85: The balanceable part of the MD step is 47%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 2.3%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.016 0.008 198.1 85: (ns/day) (hour/ns) 85: Performance: 177.220 0.135 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 100. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 100. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 3.6%. 85: The balanceable part of the MD step is 45%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.6%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.015 0.007 197.3 85: (ns/day) (hour/ns) 85: Performance: 197.607 0.121 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (65 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 3.3%. 85: The balanceable part of the MD step is 59%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.9%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.016 0.008 198.2 85: (ns/day) (hour/ns) 85: Performance: 180.491 0.133 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.4%. 85: The balanceable part of the MD step is 57%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.007 197.7 85: (ns/day) (hour/ns) 85: Performance: 216.732 0.111 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.9%. 85: The balanceable part of the MD step is 54%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.006 197.4 85: (ns/day) (hour/ns) 85: Performance: 231.037 0.104 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.5%. 85: The balanceable part of the MD step is 56%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.016 0.008 198.0 85: (ns/day) (hour/ns) 85: Performance: 176.362 0.136 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.8%. 85: The balanceable part of the MD step is 48%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.018 0.009 197.8 85: (ns/day) (hour/ns) 85: Performance: 160.585 0.149 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. 85: Average load imbalance: 4.7%. 85: The balanceable part of the MD step is 52%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 2.5%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.019 0.010 198.4 85: (ns/day) (hour/ns) 85: Performance: 152.072 0.158 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (73 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.8%. 85: The balanceable part of the MD step is 57%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.019 0.010 198.5 85: (ns/day) (hour/ns) 85: Performance: 152.125 0.158 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 3.2%. 85: The balanceable part of the MD step is 56%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.8%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 197.7 85: (ns/day) (hour/ns) 85: Performance: 214.472 0.112 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 3.0%. 85: The balanceable part of the MD step is 53%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.6%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 197.7 85: (ns/day) (hour/ns) 85: Performance: 208.100 0.115 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.4%. 85: The balanceable part of the MD step is 52%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.016 0.008 198.1 85: (ns/day) (hour/ns) 85: Performance: 177.130 0.135 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.3%. 85: The balanceable part of the MD step is 53%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.017 0.008 198.1 85: (ns/day) (hour/ns) 85: Performance: 175.069 0.137 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. 85: Average load imbalance: 6.0%. 85: The balanceable part of the MD step is 50%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 3.0%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.018 0.009 198.3 85: (ns/day) (hour/ns) 85: Performance: 163.409 0.147 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (74 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.043 0.021 199.3 85: (ns/day) (hour/ns) 85: Performance: 68.368 0.351 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.010 0.005 197.0 85: (ns/day) (hour/ns) 85: Performance: 276.502 0.087 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.010 0.005 197.0 85: (ns/day) (hour/ns) 85: Performance: 276.378 0.087 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.016 0.008 197.9 85: (ns/day) (hour/ns) 85: Performance: 185.284 0.130 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.017 0.009 198.1 85: (ns/day) (hour/ns) 85: Performance: 172.228 0.139 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.024 0.012 198.7 85: (ns/day) (hour/ns) 85: Performance: 120.667 0.199 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (86 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.064 0.032 199.6 85: (ns/day) (hour/ns) 85: Performance: 45.553 0.527 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 197.7 85: (ns/day) (hour/ns) 85: Performance: 206.312 0.116 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.026 0.013 198.8 85: (ns/day) (hour/ns) 85: Performance: 113.288 0.212 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.016 0.008 198.0 85: (ns/day) (hour/ns) 85: Performance: 182.043 0.132 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.016 0.008 198.0 85: (ns/day) (hour/ns) 85: Performance: 180.282 0.133 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.016 0.008 197.9 85: (ns/day) (hour/ns) 85: Performance: 179.447 0.134 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (102 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.019 0.009 198.4 85: (ns/day) (hour/ns) 85: Performance: 154.976 0.155 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.021 0.011 198.4 85: (ns/day) (hour/ns) 85: Performance: 138.457 0.173 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 197.6 85: (ns/day) (hour/ns) 85: Performance: 208.583 0.115 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.026 0.013 198.7 85: (ns/day) (hour/ns) 85: Performance: 110.549 0.217 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.017 0.008 198.0 85: (ns/day) (hour/ns) 85: Performance: 174.558 0.137 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.019 0.010 198.2 85: (ns/day) (hour/ns) 85: Performance: 152.584 0.157 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (84 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.018 0.009 198.3 85: (ns/day) (hour/ns) 85: Performance: 164.445 0.146 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 197.7 85: (ns/day) (hour/ns) 85: Performance: 206.603 0.116 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 197.7 85: (ns/day) (hour/ns) 85: Performance: 204.896 0.117 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.019 0.009 198.2 85: (ns/day) (hour/ns) 85: Performance: 155.122 0.155 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.018 0.009 198.2 85: (ns/day) (hour/ns) 85: Performance: 160.115 0.150 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.019 0.009 197.9 85: (ns/day) (hour/ns) 85: Performance: 155.905 0.154 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (77 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: MTTK coupling is deprecated and will soon be removed 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: for current Trotter decomposition methods with vv, nsttcouple and 85: nstpcouple must be equal. Both have been reset to 85: min(nsttcouple,nstpcouple) = 2 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.018 0.009 198.2 85: (ns/day) (hour/ns) 85: Performance: 161.914 0.148 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: MTTK coupling is deprecated and will soon be removed 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: for current Trotter decomposition methods with vv, nsttcouple and 85: nstpcouple must be equal. Both have been reset to 85: min(nsttcouple,nstpcouple) = 2 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.015 0.007 197.6 85: (ns/day) (hour/ns) 85: Performance: 197.104 0.122 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: MTTK coupling is deprecated and will soon be removed 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: for current Trotter decomposition methods with vv, nsttcouple and 85: nstpcouple must be equal. Both have been reset to 85: min(nsttcouple,nstpcouple) = 2 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 5 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 197.5 85: (ns/day) (hour/ns) 85: Performance: 206.368 0.116 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: MTTK coupling is deprecated and will soon be removed 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: for current Trotter decomposition methods with vv, nsttcouple and 85: nstpcouple must be equal. Both have been reset to 85: min(nsttcouple,nstpcouple) = 2 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 5 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.018 0.009 198.0 85: (ns/day) (hour/ns) 85: Performance: 164.887 0.146 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: MTTK coupling is deprecated and will soon be removed 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: for current Trotter decomposition methods with vv, nsttcouple and 85: nstpcouple must be equal. Both have been reset to 85: min(nsttcouple,nstpcouple) = 2 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 5 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.018 0.009 198.0 85: (ns/day) (hour/ns) 85: Performance: 161.522 0.149 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: MTTK coupling is deprecated and will soon be removed 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: for current Trotter decomposition methods with vv, nsttcouple and 85: nstpcouple must be equal. Both have been reset to 85: min(nsttcouple,nstpcouple) = 2 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 5 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.017 0.008 197.9 85: (ns/day) (hour/ns) 85: Performance: 174.284 0.138 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (76 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.021 0.010 198.5 85: (ns/day) (hour/ns) 85: Performance: 140.396 0.171 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.015 0.008 197.8 85: (ns/day) (hour/ns) 85: Performance: 190.427 0.126 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 197.5 85: (ns/day) (hour/ns) 85: Performance: 212.981 0.113 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.017 0.009 198.0 85: (ns/day) (hour/ns) 85: Performance: 166.329 0.144 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.017 0.009 198.0 85: (ns/day) (hour/ns) 85: Performance: 169.828 0.141 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.017 0.009 198.0 85: (ns/day) (hour/ns) 85: Performance: 170.354 0.141 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (77 ms) 85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1778 ms total) 85: 85: [----------] Global test environment tear-down 85: [==========] 25 tests from 1 test suite ran. (1806 ms total) 85: [ PASSED ] 25 tests. 85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 1.82 sec test 86 Start 86: MdrunCoordinationConstraintsTests1Rank 86: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-coordination-constraints-test "-ntmpi" "1" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunCoordinationConstraintsTests1Rank.xml" 86: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 86: Test timeout computed to be: 1920 86: [==========] Running 13 tests from 1 test suite. 86: [----------] Global test environment set-up. 86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.4 86: (ns/day) (hour/ns) 86: Performance: 164.103 0.146 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.3 86: (ns/day) (hour/ns) 86: Performance: 246.611 0.097 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 4. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 4. 86: 86: 86: There were 5 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.1 86: (ns/day) (hour/ns) 86: Performance: 257.292 0.093 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 5 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.3 86: (ns/day) (hour/ns) 86: Performance: 209.573 0.115 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 5 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.3 86: (ns/day) (hour/ns) 86: Performance: 211.632 0.113 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 5 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.4 86: (ns/day) (hour/ns) 86: Performance: 179.129 0.134 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1304 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.4 86: (ns/day) (hour/ns) 86: Performance: 201.386 0.119 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.2 86: (ns/day) (hour/ns) 86: Performance: 268.834 0.089 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.2 86: (ns/day) (hour/ns) 86: Performance: 256.243 0.094 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.1 86: (ns/day) (hour/ns) 86: Performance: 190.500 0.126 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) 86: Performance: 203.643 0.118 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.008 99.1 86: (ns/day) (hour/ns) 86: Performance: 194.549 0.123 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1309 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.2 86: (ns/day) (hour/ns) 86: Performance: 199.566 0.120 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.1 86: (ns/day) (hour/ns) 86: Performance: 242.019 0.099 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.007 99.0 86: (ns/day) (hour/ns) 86: Performance: 225.828 0.106 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.5 86: (ns/day) (hour/ns) 86: Performance: 187.571 0.128 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.008 99.1 86: (ns/day) (hour/ns) 86: Performance: 195.073 0.123 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.2 86: (ns/day) (hour/ns) 86: Performance: 194.071 0.124 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1308 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.1 86: (ns/day) (hour/ns) 86: Performance: 207.100 0.116 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.3 86: (ns/day) (hour/ns) 86: Performance: 278.987 0.086 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.1 86: (ns/day) (hour/ns) 86: Performance: 255.626 0.094 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.012 0.012 99.6 86: (ns/day) (hour/ns) 86: Performance: 125.978 0.191 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) 86: Performance: 192.615 0.125 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.2 86: (ns/day) (hour/ns) 86: Performance: 167.937 0.143 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1307 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) 86: Performance: 172.992 0.139 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.2 86: (ns/day) (hour/ns) 86: Performance: 206.517 0.116 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.3 86: (ns/day) (hour/ns) 86: Performance: 214.782 0.112 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.2 86: (ns/day) (hour/ns) 86: Performance: 200.162 0.120 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.2 86: (ns/day) (hour/ns) 86: Performance: 199.417 0.120 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.4 86: (ns/day) (hour/ns) 86: Performance: 197.297 0.122 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1325 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.5 86: (ns/day) (hour/ns) 86: Performance: 149.882 0.160 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.3 86: (ns/day) (hour/ns) 86: Performance: 217.627 0.110 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 98.9 86: (ns/day) (hour/ns) 86: Performance: 248.511 0.097 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) 86: Performance: 183.887 0.131 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) 86: Performance: 188.588 0.127 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.4 86: (ns/day) (hour/ns) 86: Performance: 173.601 0.138 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1320 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.4 86: (ns/day) (hour/ns) 86: Performance: 147.379 0.163 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.2 86: (ns/day) (hour/ns) 86: Performance: 249.144 0.096 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 4. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 4. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.4 86: (ns/day) (hour/ns) 86: Performance: 246.148 0.098 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) 86: Performance: 182.774 0.131 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.3 86: (ns/day) (hour/ns) 86: Performance: 168.047 0.143 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.5 86: (ns/day) (hour/ns) 86: Performance: 162.957 0.147 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1348 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.014 0.014 99.7 86: (ns/day) (hour/ns) 86: Performance: 102.191 0.235 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.3 86: (ns/day) (hour/ns) 86: Performance: 229.624 0.105 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) 86: Performance: 219.496 0.109 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.4 86: (ns/day) (hour/ns) 86: Performance: 187.241 0.128 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.4 86: (ns/day) (hour/ns) 86: Performance: 180.145 0.133 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) 86: Performance: 187.417 0.128 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1373 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.4 86: (ns/day) (hour/ns) 86: Performance: 180.747 0.133 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.2 86: (ns/day) (hour/ns) 86: Performance: 251.669 0.095 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.4 86: (ns/day) (hour/ns) 86: Performance: 264.301 0.091 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) 86: Performance: 156.619 0.153 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.026 0.026 99.8 86: (ns/day) (hour/ns) 86: Performance: 56.903 0.422 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.5 86: (ns/day) (hour/ns) 86: Performance: 149.246 0.161 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1394 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.012 0.012 99.7 86: (ns/day) (hour/ns) 86: Performance: 125.937 0.191 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) 86: Performance: 170.281 0.141 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 4. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 4. 86: 86: 86: There were 5 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) 86: Performance: 169.071 0.142 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 5 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.6 86: (ns/day) (hour/ns) 86: Performance: 143.751 0.167 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 5 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.011 0.011 99.7 86: (ns/day) (hour/ns) 86: Performance: 134.177 0.179 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 5 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.011 0.011 99.7 86: (ns/day) (hour/ns) 86: Performance: 128.783 0.186 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1379 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.7 86: (ns/day) (hour/ns) 86: Performance: 148.875 0.161 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) 86: Performance: 180.061 0.133 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.016 0.016 99.8 86: (ns/day) (hour/ns) 86: Performance: 89.115 0.269 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.5 86: (ns/day) (hour/ns) 86: Performance: 157.487 0.152 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.6 86: (ns/day) (hour/ns) 86: Performance: 141.084 0.170 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.011 0.011 99.7 86: (ns/day) (hour/ns) 86: Performance: 135.565 0.177 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1395 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.066 0.066 99.9 86: (ns/day) (hour/ns) 86: Performance: 22.264 1.078 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.5 86: (ns/day) (hour/ns) 86: Performance: 185.209 0.130 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) 86: Performance: 163.972 0.146 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.5 86: (ns/day) (hour/ns) 86: Performance: 146.020 0.164 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.6 86: (ns/day) (hour/ns) 86: Performance: 142.395 0.169 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) 86: Performance: 162.703 0.148 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1457 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.036 0.036 99.8 86: (ns/day) (hour/ns) 86: Performance: 40.887 0.587 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) 86: Performance: 184.256 0.130 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.5 86: (ns/day) (hour/ns) 86: Performance: 166.773 0.144 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.011 99.6 86: (ns/day) (hour/ns) 86: Performance: 139.531 0.172 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) 86: Performance: 163.606 0.147 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) 86: Performance: 162.579 0.148 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1416 ms) 86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (17641 ms total) 86: 86: [----------] Global test environment tear-down 86: [==========] 13 tests from 1 test suite ran. (17669 ms total) 86: [ PASSED ] 13 tests. 86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 17.68 sec test 87 Start 87: MdrunCoordinationConstraintsTests2Ranks 87: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-coordination-constraints-test "-ntmpi" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunCoordinationConstraintsTests2Ranks.xml" 87: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 87: Test timeout computed to be: 1920 87: [==========] Running 13 tests from 1 test suite. 87: [----------] Global test environment set-up. 87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.4%. 87: The balanceable part of the MD step is 49%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.022 0.011 198.3 87: (ns/day) (hour/ns) 87: Performance: 135.276 0.177 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 4.3%. 87: The balanceable part of the MD step is 46%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 2.0%. 87: 87: 87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 197.7 87: (ns/day) (hour/ns) 87: Performance: 237.870 0.101 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 4. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 4. 87: 87: 87: There were 5 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 4.5%. 87: The balanceable part of the MD step is 39%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.7%. 87: 87: 87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.011 0.006 197.5 87: (ns/day) (hour/ns) 87: Performance: 265.366 0.090 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 5 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.9%. 87: The balanceable part of the MD step is 34%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.015 0.007 198.5 87: (ns/day) (hour/ns) 87: Performance: 199.524 0.120 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 5 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.8%. 87: The balanceable part of the MD step is 32%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.017 0.008 197.9 87: (ns/day) (hour/ns) 87: Performance: 175.788 0.137 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 5 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 3.7%. 87: The balanceable part of the MD step is 32%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 197.3 87: (ns/day) (hour/ns) 87: Performance: 200.257 0.120 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1448 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.5%. 87: The balanceable part of the MD step is 56%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.018 0.009 198.8 87: (ns/day) (hour/ns) 87: Performance: 159.207 0.151 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.9%. 87: The balanceable part of the MD step is 45%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: 87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 198.1 87: (ns/day) (hour/ns) 87: Performance: 247.508 0.097 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 2.6%. 87: The balanceable part of the MD step is 40%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 197.5 87: (ns/day) (hour/ns) 87: Performance: 243.377 0.099 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 3.9%. 87: The balanceable part of the MD step is 40%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 198.6 87: (ns/day) (hour/ns) 87: Performance: 177.957 0.135 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 2.8%. 87: The balanceable part of the MD step is 40%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 198.2 87: (ns/day) (hour/ns) 87: Performance: 210.338 0.114 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.3%. 87: The balanceable part of the MD step is 37%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 197.9 87: (ns/day) (hour/ns) 87: Performance: 179.908 0.133 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1401 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.6%. 87: The balanceable part of the MD step is 47%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.018 0.009 197.8 87: (ns/day) (hour/ns) 87: Performance: 165.743 0.145 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 2.1%. 87: The balanceable part of the MD step is 43%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.007 197.4 87: (ns/day) (hour/ns) 87: Performance: 222.685 0.108 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 2.4%. 87: The balanceable part of the MD step is 37%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: 87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.011 0.006 196.9 87: (ns/day) (hour/ns) 87: Performance: 260.915 0.092 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.4%. 87: The balanceable part of the MD step is 39%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.007 198.3 87: (ns/day) (hour/ns) 87: Performance: 217.654 0.110 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.8%. 87: The balanceable part of the MD step is 38%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 198.3 87: (ns/day) (hour/ns) 87: Performance: 205.442 0.117 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 2.1%. 87: The balanceable part of the MD step is 41%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.015 0.007 198.3 87: (ns/day) (hour/ns) 87: Performance: 197.126 0.122 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1388 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.020 0.010 197.9 87: (ns/day) (hour/ns) 87: Performance: 144.664 0.166 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 197.5 87: (ns/day) (hour/ns) 87: Performance: 241.195 0.100 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.011 0.005 196.5 87: (ns/day) (hour/ns) 87: Performance: 270.599 0.089 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 197.7 87: (ns/day) (hour/ns) 87: Performance: 204.321 0.117 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 197.8 87: (ns/day) (hour/ns) 87: Performance: 209.394 0.115 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 198.0 87: (ns/day) (hour/ns) 87: Performance: 203.327 0.118 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1402 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.015 0.008 197.7 87: (ns/day) (hour/ns) 87: Performance: 191.835 0.125 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.025 0.012 198.6 87: (ns/day) (hour/ns) 87: Performance: 117.635 0.204 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 197.4 87: (ns/day) (hour/ns) 87: Performance: 214.315 0.112 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.015 0.008 197.5 87: (ns/day) (hour/ns) 87: Performance: 191.838 0.125 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 197.2 87: (ns/day) (hour/ns) 87: Performance: 203.052 0.118 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.018 0.009 197.6 87: (ns/day) (hour/ns) 87: Performance: 157.317 0.153 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1408 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 197.4 87: (ns/day) (hour/ns) 87: Performance: 175.781 0.137 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.010 0.005 197.8 87: (ns/day) (hour/ns) 87: Performance: 288.843 0.083 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.009 0.005 197.4 87: (ns/day) (hour/ns) 87: Performance: 306.543 0.078 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.015 0.008 198.5 87: (ns/day) (hour/ns) 87: Performance: 195.528 0.123 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.015 0.007 198.2 87: (ns/day) (hour/ns) 87: Performance: 196.654 0.122 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 198.6 87: (ns/day) (hour/ns) 87: Performance: 206.638 0.116 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1401 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.007 198.5 87: (ns/day) (hour/ns) 87: Performance: 216.476 0.111 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.015 0.007 197.7 87: (ns/day) (hour/ns) 87: Performance: 199.021 0.121 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 4. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 4. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 197.5 87: (ns/day) (hour/ns) 87: Performance: 234.944 0.102 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.017 0.008 198.3 87: (ns/day) (hour/ns) 87: Performance: 175.042 0.137 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 197.7 87: (ns/day) (hour/ns) 87: Performance: 210.187 0.114 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 198.1 87: (ns/day) (hour/ns) 87: Performance: 180.792 0.133 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1412 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.019 0.010 195.7 87: (ns/day) (hour/ns) 87: Performance: 151.247 0.159 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 197.6 87: (ns/day) (hour/ns) 87: Performance: 241.815 0.099 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.006 197.9 87: (ns/day) (hour/ns) 87: Performance: 227.807 0.105 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 198.3 87: (ns/day) (hour/ns) 87: Performance: 205.909 0.117 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.021 0.011 198.9 87: (ns/day) (hour/ns) 87: Performance: 136.222 0.176 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 198.5 87: (ns/day) (hour/ns) 87: Performance: 185.538 0.129 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1480 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 197.9 87: (ns/day) (hour/ns) 87: Performance: 181.450 0.132 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.030 0.015 199.0 87: (ns/day) (hour/ns) 87: Performance: 97.709 0.246 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.011 0.006 197.6 87: (ns/day) (hour/ns) 87: Performance: 257.674 0.093 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.015 0.008 197.7 87: (ns/day) (hour/ns) 87: Performance: 193.696 0.124 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 198.4 87: (ns/day) (hour/ns) 87: Performance: 186.391 0.129 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.018 0.009 197.5 87: (ns/day) (hour/ns) 87: Performance: 159.030 0.151 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1407 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.9%. 87: The balanceable part of the MD step is 57%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.019 0.010 197.2 87: (ns/day) (hour/ns) 87: Performance: 152.505 0.157 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.9%. 87: The balanceable part of the MD step is 52%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 196.0 87: (ns/day) (hour/ns) 87: Performance: 175.361 0.137 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 4. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 4. 87: 87: 87: There were 5 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 2.5%. 87: The balanceable part of the MD step is 49%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 196.2 87: (ns/day) (hour/ns) 87: Performance: 199.744 0.120 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 5 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.2%. 87: The balanceable part of the MD step is 44%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.1%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.018 0.009 196.1 87: (ns/day) (hour/ns) 87: Performance: 164.355 0.146 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 5 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.1%. 87: The balanceable part of the MD step is 48%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.027 0.014 197.8 87: (ns/day) (hour/ns) 87: Performance: 106.881 0.225 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 5 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 2.8%. 87: The balanceable part of the MD step is 45%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.051 0.026 198.6 87: (ns/day) (hour/ns) 87: Performance: 57.489 0.417 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1426 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.1%. 87: The balanceable part of the MD step is 54%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.1%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.045 0.023 198.6 87: (ns/day) (hour/ns) 87: Performance: 64.143 0.374 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.0%. 87: The balanceable part of the MD step is 52%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.056 0.028 198.7 87: (ns/day) (hour/ns) 87: Performance: 52.454 0.458 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.4%. 87: The balanceable part of the MD step is 52%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.050 0.025 198.6 87: (ns/day) (hour/ns) 87: Performance: 58.495 0.410 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 2.5%. 87: The balanceable part of the MD step is 50%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.047 0.024 198.4 87: (ns/day) (hour/ns) 87: Performance: 61.651 0.389 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.7%. 87: The balanceable part of the MD step is 50%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.063 0.031 198.9 87: (ns/day) (hour/ns) 87: Performance: 46.663 0.514 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.6%. 87: The balanceable part of the MD step is 50%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.038 0.019 198.9 87: (ns/day) (hour/ns) 87: Performance: 76.863 0.312 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1505 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.030 0.015 198.3 87: (ns/day) (hour/ns) 87: Performance: 96.821 0.248 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 195.9 87: (ns/day) (hour/ns) 87: Performance: 199.069 0.121 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.334 0.167 199.8 87: (ns/day) (hour/ns) 87: Performance: 8.798 2.728 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.040 0.020 198.8 87: (ns/day) (hour/ns) 87: Performance: 72.721 0.330 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.018 0.009 197.0 87: (ns/day) (hour/ns) 87: Performance: 159.065 0.151 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.576 0.288 199.9 87: (ns/day) (hour/ns) 87: Performance: 5.098 4.707 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1863 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.024 0.012 198.0 87: (ns/day) (hour/ns) 87: Performance: 121.853 0.197 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.017 0.009 196.8 87: (ns/day) (hour/ns) 87: Performance: 168.088 0.143 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 196.1 87: (ns/day) (hour/ns) 87: Performance: 204.277 0.117 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.020 0.010 197.1 87: (ns/day) (hour/ns) 87: Performance: 141.654 0.169 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.019 0.009 196.7 87: (ns/day) (hour/ns) 87: Performance: 155.351 0.154 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.025 0.013 197.2 87: (ns/day) (hour/ns) 87: Performance: 116.913 0.205 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1411 ms) 87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (18961 ms total) 87: 87: [----------] Global test environment tear-down 87: [==========] 13 tests from 1 test suite ran. (18988 ms total) 87: [ PASSED ] 13 tests. 87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 19.00 sec test 88 Start 88: MdrunFEPTests 88: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-fep-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunFEPTests.xml" 88: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 88: Test timeout computed to be: 600 88: [==========] Running 14 tests from 2 test suites. 88: [----------] Global test environment set-up. 88: [----------] 2 tests from ExpandedEnsembleTest 88: [ RUN ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: Number of degrees of freedom in T-Coupling group System is 79.00 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 2 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun '30 atom system in water' 88: 16 steps, 0.0 ps. 88: Generated 2485 of the 2485 non-bonded parameter combinations 88: 88: Generated 2485 of the 2485 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'nonanol' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.036 0.018 199.5 88: (ns/day) (hour/ns) 88: Performance: 81.185 0.296 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps 88: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 88: 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun '30 atom system in water' 88: 24 steps, 0.0 ps (continuing from step 16, 0.0 ps). 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.023 0.012 198.5 88: (ns/day) (hour/ns) 88: Performance: 66.648 0.360 88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (57 ms) 88: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: Number of degrees of freedom in T-Coupling group System is 79.00 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 2 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun '30 atom system in water' 88: 1 steps, 0.0 ps. 88: Generated 2485 of the 2485 non-bonded parameter combinations 88: 88: Generated 2485 of the 2485 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'nonanol' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.035 0.017 199.5 88: (ns/day) (hour/ns) 88: Performance: 9.966 2.408 88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (33 ms) 88: [----------] 2 tests from ExpandedEnsembleTest (91 ms total) 88: 88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_coul/grompp.mdp, line 149]: 88: For proper sampling of the (nearly) decoupled state, stochastic dynamics 88: should be used 88: 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_coul/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: Number of degrees of freedom in T-Coupling group System is 355.00 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_coul/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_coul/grompp.mdp]: 88: For free energy simulations, the optimal load limit increases from 0.5 to 88: 0.667 88: 88: 88: 88: There were 3 NOTEs 88: 88: There was 1 WARNING 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. 88: Setting the LD random seed to -100665642 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: 88: Generated 153 of the 153 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Coupling 1 copies of molecule type 'ASN' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_coul/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: Analysing Protein... 88: 88: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 88: 88: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 88: 88: Estimate for the relative computational load of the PME mesh part: 0.94 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.073 0.037 199.6 88: (ns/day) (hour/ns) 88: Performance: 49.670 0.483 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) 88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (257 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: 88: For proper sampling of the (nearly) decoupled state, stochastic dynamics 88: should be used 88: 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: Number of degrees of freedom in T-Coupling group System is 355.00 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp]: 88: For free energy simulations, the optimal load limit increases from 0.5 to 88: 0.667 88: 88: 88: 88: There were 3 NOTEs 88: 88: There was 1 WARNING 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. 88: Setting the LD random seed to -282303489 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: 88: Generated 153 of the 153 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Coupling 1 copies of molecule type 'ASN' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: Analysing Protein... 88: 88: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 88: 88: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 88: 88: Estimate for the relative computational load of the PME mesh part: 0.94 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.064 0.032 199.5 88: (ns/day) (hour/ns) 88: Performance: 56.960 0.421 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (117 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: 88: For proper sampling of the (nearly) decoupled state, stochastic dynamics 88: should be used 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp]: 88: With PME there is a minor soft core effect present at the cut-off, 88: proportional to (LJsigma/rcoulomb)^6. This could have a minor effect on 88: energy conservation, but usually other effects dominate. With a common 88: sigma value of 0.34 nm the fraction of the particle-particle potential at 88: the cut-off at lambda=0.5 is around 6.4e-05, while ewald-rtol is 1.0e-06. 88: 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: Number of degrees of freedom in T-Coupling group System is 355.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp]: 88: For free energy simulations, the optimal load limit increases from 0.5 to 88: 0.667 88: 88: 88: 88: There were 4 NOTEs 88: 88: There was 1 WARNING 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. 88: Setting the LD random seed to -9191562 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: 88: Generated 153 of the 153 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Coupling 1 copies of molecule type 'ASN' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: Analysing Protein... 88: 88: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 88: 88: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 88: 88: Estimate for the relative computational load of the PME mesh part: 0.94 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.047 0.024 199.3 88: (ns/day) (hour/ns) 88: Performance: 76.938 0.312 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (108 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: 88: For proper sampling of the (nearly) decoupled state, stochastic dynamics 88: should be used 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp]: 88: With PME there is a minor soft core effect present at the cut-off, 88: proportional to (LJsigma/rcoulomb)^6. This could have a minor effect on 88: energy conservation, but usually other effects dominate. With a common 88: sigma value of 0.34 nm the fraction of the particle-particle potential at 88: the cut-off at lambda=0.5 is around 6.4e-05, while ewald-rtol is 1.0e-06. 88: 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: 88: NOTE 3 [file topol.top, line 155]: 88: System has non-zero total charge: 1.000000 88: Total charge should normally be an integer. See 88: https://manual.gromacs.org/current/user-guide/floating-point.html 88: for discussion on how close it should be to an integer. 88: 88: 88: 88: 88: WARNING 2 [file topol.top, line 155]: 88: You are using Ewald electrostatics in a system with net charge. This can 88: lead to severe artifacts, such as ions moving into regions with low 88: dielectric, due to the uniform background charge. We suggest to 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: 88: Setting the LD random seed to -1151795802 88: 88: Generated 171 of the 171 non-bonded parameter combinations 88: 88: Generated 171 of the 171 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Excluding 1 bonded neighbours molecule type 'NA' 88: 88: turning H bonds into constraints... 88: 88: Coupling 1 copies of molecule type 'ASN' 88: 88: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 88: J. S. Hub, B. L. de Groot, H. Grubmueller, G. Groenhof 88: Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net 88: Charge 88: J. Chem. Theory Comput. (2014) 88: DOI: 10.1021/ct400626b 88: -------- -------- --- Thank You --- -------- -------- 88: 88: Number of degrees of freedom in T-Coupling group System is 358.00 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp]: 88: For free energy simulations, the optimal load limit increases from 0.5 to 88: 0.667 88: 88: 88: 88: There were 5 NOTEs 88: 88: There were 2 WARNINGs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 50, rlist from 1.004 to 1.101 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: There are: 1 Ion residues 88: Analysing Protein... 88: 88: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 88: 88: Determining Verlet buffer for a tolerance of 5e-05 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.020 nm, buffer size 0.020 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.004 nm, buffer size 0.004 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 32x32x32, spacing 0.095 0.095 0.095 88: 88: Estimate for the relative computational load of the PME mesh part: 0.96 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.054 0.027 199.5 88: (ns/day) (hour/ns) 88: Performance: 67.497 0.356 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (239 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: 88: For proper sampling of the (nearly) decoupled state, stochastic dynamics 88: should be used 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp]: 88: With PME there is a minor soft core effect present at the cut-off, 88: proportional to (LJsigma/rcoulomb)^6. This could have a minor effect on 88: energy conservation, but usually other effects dominate. With a common 88: sigma value of 0.34 nm the fraction of the particle-particle potential at 88: the cut-off at lambda=0.5 is around 6.4e-05, while ewald-rtol is 1.0e-06. 88: 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: 88: NOTE 3 [file topol.top, line 165]: 88: System has non-zero total charge: 1.000000 88: Total charge should normally be an integer. See 88: https://manual.gromacs.org/current/user-guide/floating-point.html 88: for discussion on how close it should be to an integer. 88: 88: 88: 88: 88: WARNING 2 [file topol.top, line 165]: 88: You are using Ewald electrostatics in a system with net charge. This can 88: lead to severe artifacts, such as ions moving into regions with low 88: dielectric, due to the uniform background charge. We suggest to 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: 88: Setting the LD random seed to 2004574192 88: 88: Generated 190 of the 190 non-bonded parameter combinations 88: 88: Generated 190 of the 190 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Excluding 1 bonded neighbours molecule type 'NA' 88: 88: turning H bonds into constraints... 88: 88: Excluding 1 bonded neighbours molecule type 'CL' 88: 88: turning H bonds into constraints... 88: 88: Coupling 1 copies of molecule type 'CL' 88: 88: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 88: J. S. Hub, B. L. de Groot, H. Grubmueller, G. Groenhof 88: Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net 88: Charge 88: J. Chem. Theory Comput. (2014) 88: DOI: 10.1021/ct400626b 88: -------- -------- --- Thank You --- -------- -------- 88: 88: Number of degrees of freedom in T-Coupling group System is 361.00 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp]: 88: For free energy simulations, the optimal load limit increases from 0.5 to 88: 0.667 88: 88: 88: 88: There were 5 NOTEs 88: 88: There were 2 WARNINGs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 50, rlist from 1.004 to 1.102 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: There are: 2 Ion residues 88: Analysing Protein... 88: 88: The largest distance between non-perturbed excluded atoms is 0.331 nm between atom 1 and 9 88: 88: Determining Verlet buffer for a tolerance of 5e-05 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.020 nm, buffer size 0.020 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.004 nm, buffer size 0.004 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 32x32x32, spacing 0.095 0.095 0.095 88: 88: Estimate for the relative computational load of the PME mesh part: 0.96 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.053 0.026 199.6 88: (ns/day) (hour/ns) 88: Performance: 68.742 0.349 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (43 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: 88: For proper sampling of the (nearly) decoupled state, stochastic dynamics 88: should be used 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp]: 88: Replacing vdwtype=Shift by the equivalent combination of vdwtype=Cut-off 88: and vdw_modifier=Force-switch 88: 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: Number of degrees of freedom in T-Coupling group System is 355.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp]: 88: For free energy simulations, the optimal load limit increases from 0.5 to 88: 0.667 88: 88: 88: 88: There were 4 NOTEs 88: 88: There was 1 WARNING 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 100 steps, 0.1 ps. 88: Setting the LD random seed to 2013245439 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: 88: Generated 153 of the 153 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Coupling 1 copies of molecule type 'ASN' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: Analysing Protein... 88: 88: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 88: 88: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 88: 88: Estimate for the relative computational load of the PME mesh part: 0.94 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.218 0.109 199.9 88: (ns/day) (hour/ns) 88: Performance: 80.024 0.300 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (195 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: 88: WARNING 2 [file topol.top, line 72]: 88: No default Bond types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '7 8 1'. 88: 88: 88: WARNING 3 [file topol.top, line 73]: 88: No default Bond types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '7 9 1'. 88: 88: 88: WARNING 4 [file topol.top, line 98]: 88: No default Angle types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '6 5 7 1'. 88: 88: 88: WARNING 5 [file topol.top, line 99]: 88: No default Angle types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '5 7 8 1'. 88: 88: 88: WARNING 6 [file topol.top, line 100]: 88: No default Angle types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '5 7 9 1'. 88: 88: 88: WARNING 7 [file topol.top, line 101]: 88: No default Angle types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '8 7 9 1'. 88: 88: 88: WARNING 8 [file topol.top, line 111]: 88: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 88: normal values. The interaction was 88: '1 5 7 8 3'. 88: 88: 88: WARNING 9 [file topol.top, line 112]: 88: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 88: normal values. The interaction was 88: '1 5 7 9 3'. 88: 88: 88: WARNING 10 [file topol.top, line 113]: 88: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 88: normal values. The interaction was 88: '6 5 7 8 3'. 88: 88: 88: WARNING 11 [file topol.top, line 114]: 88: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 88: normal values. The interaction was 88: '6 5 7 9 3'. 88: 88: Number of degrees of freedom in T-Coupling group System is 355.00 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: 88: For free energy simulations, the optimal load limit increases from 0.5 to 88: 0.667 88: 88: 88: 88: There were 2 NOTEs 88: 88: There were 11 WARNINGs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. 88: Setting the LD random seed to -679493665 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: 88: Generated 136 of the 136 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: Analysing Protein... 88: 88: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 88: 88: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 88: 88: Estimate for the relative computational load of the PME mesh part: 0.94 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.081 0.040 199.6 88: (ns/day) (hour/ns) 88: Performance: 44.830 0.535 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (125 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: 88: WARNING 2 [file topol.top, line 72]: 88: No default Bond types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '7 8 1'. 88: 88: 88: WARNING 3 [file topol.top, line 73]: 88: No default Bond types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '7 9 1'. 88: 88: 88: WARNING 4 [file topol.top, line 98]: 88: No default Angle types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '6 5 7 1'. 88: 88: 88: WARNING 5 [file topol.top, line 99]: 88: No default Angle types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '5 7 8 1'. 88: 88: 88: WARNING 6 [file topol.top, line 100]: 88: No default Angle types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '5 7 9 1'. 88: 88: 88: WARNING 7 [file topol.top, line 101]: 88: No default Angle types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '8 7 9 1'. 88: 88: 88: WARNING 8 [file topol.top, line 111]: 88: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 88: normal values. The interaction was 88: '1 5 7 8 3'. 88: 88: 88: WARNING 9 [file topol.top, line 112]: 88: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 88: normal values. The interaction was 88: '1 5 7 9 3'. 88: 88: 88: WARNING 10 [file topol.top, line 113]: 88: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 88: normal values. The interaction was 88: '6 5 7 8 3'. 88: 88: 88: WARNING 11 [file topol.top, line 114]: 88: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 88: normal values. The interaction was 88: '6 5 7 9 3'. 88: 88: Number of degrees of freedom in T-Coupling group System is 355.00 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: 88: Removing center of mass motion in the presence of position restraints 88: might cause artifacts. When you are using position restraints to 88: equilibrate a macro-molecule, the artifacts are usually negligible. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: 88: For free energy simulations, the optimal load limit increases from 0.5 to 88: 0.667 88: 88: 88: 88: There were 3 NOTEs 88: 88: There were 11 WARNINGs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. 88: Setting the LD random seed to -85134351 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: 88: Generated 136 of the 136 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: Analysing Protein... 88: 88: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 88: 88: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 88: 88: Estimate for the relative computational load of the PME mesh part: 0.94 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.094 0.047 199.5 88: (ns/day) (hour/ns) 88: Performance: 38.430 0.625 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (134 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: Number of degrees of freedom in T-Coupling group System is 355.00 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: 88: For free energy simulations, the optimal load limit increases from 0.5 to 88: 0.667 88: 88: 88: 88: There were 2 NOTEs 88: 88: There was 1 WARNING 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. 88: Setting the LD random seed to -140396581 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: 88: Generated 136 of the 136 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/restraints/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: Analysing Protein... 88: 88: The largest distance between non-perturbed excluded atoms is 0.331 nm between atom 1 and 9 88: 88: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 88: 88: Estimate for the relative computational load of the PME mesh part: 0.88 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.035 0.018 199.3 88: (ns/day) (hour/ns) 88: Performance: 103.043 0.233 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (100 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: Number of degrees of freedom in T-Coupling group System is 355.00 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: There was 1 NOTE 88: 88: There was 1 WARNING 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.018 0.009 198.6 88: (ns/day) (hour/ns) 88: Performance: 196.123 0.122 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to 1874777669 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: 88: Generated 136 of the 136 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/simtemp/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: Analysing Protein... 88: 88: The largest distance between excluded atoms is 0.331 nm between atom 1 and 9 88: 88: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 88: 88: Estimate for the relative computational load of the PME mesh part: 0.88 88: 88: This run will generate roughly 0 Mb of data 88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (92 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: 88: With PME there is a minor soft core effect present at the cut-off, 88: proportional to (LJsigma/rcoulomb)^6. This could have a minor effect on 88: energy conservation, but usually other effects dominate. With a common 88: sigma value of 0.34 nm the fraction of the particle-particle potential at 88: the cut-off at lambda=0.5 is around 6.4e-05, while ewald-rtol is 1.0e-06. 88: 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: Number of degrees of freedom in T-Coupling group System is 355.00 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: 88: For free energy simulations, the optimal load limit increases from 0.5 to 88: 0.667 88: 88: 88: 88: There were 3 NOTEs 88: 88: There was 1 WARNING 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. 88: Setting the LD random seed to -303044616 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: 88: Generated 136 of the 136 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: Analysing Protein... 88: 88: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 88: 88: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 88: 88: Estimate for the relative computational load of the PME mesh part: 0.94 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.063 0.032 199.7 88: (ns/day) (hour/ns) 88: Performance: 57.447 0.418 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (116 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: 88: With PME there is a minor soft core effect present at the cut-off, 88: proportional to (LJsigma/rcoulomb)^6. This could have a minor effect on 88: energy conservation, but usually other effects dominate. With a common 88: sigma value of 0.34 nm the fraction of the particle-particle potential at 88: the cut-off at lambda=0.5 is around 6.4e-05, while ewald-rtol is 1.0e-06. 88: 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: Number of degrees of freedom in T-Coupling group System is 355.00 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: 88: For free energy simulations, the optimal load limit increases from 0.5 to 88: 0.667 88: 88: 88: 88: There were 3 NOTEs 88: 88: There was 1 WARNING 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. 88: Setting the LD random seed to 1878520791 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: 88: Generated 136 of the 136 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/vdwalone/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: Analysing Protein... 88: 88: The largest distance between non-perturbed excluded atoms is 0.172 nm between atom 8 and 9 88: 88: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 88: 88: Estimate for the relative computational load of the PME mesh part: 0.88 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.043 0.021 199.5 88: (ns/day) (hour/ns) 88: Performance: 85.152 0.282 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (104 ms) 88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1636 ms total) 88: 88: [----------] Global test environment tear-down 88: [==========] 14 tests from 2 test suites ran. (1799 ms total) 88: [ PASSED ] 14 tests. 88/92 Test #88: MdrunFEPTests ............................. Passed 1.81 sec test 89 Start 89: MdrunPullTests 89: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-pull-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunPullTests.xml" 89: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 89: Test timeout computed to be: 600 89: [==========] Running 4 tests from 1 test suite. 89: [----------] Global test environment set-up. 89: [----------] 4 tests from PullTest/PullIntegrationTest 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/0 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms 89: Pull group 2 'r_2' has 3 atoms 89: Number of degrees of freedom in T-Coupling group System is 1293.00 89: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0_input.mdp]: 89: NVE simulation: will use the initial temperature of 303.122 K for 89: determining the Verlet buffer size 89: 89: Pull group natoms pbc atom distance at start reference at t=0 89: 1 3 2 89: 2 3 5 0.575 nm 0.600 nm 89: 89: There was 1 NOTE 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 1 MPI thread 89: Using 2 OpenMP threads 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 20 steps, 0.0 ps. 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216.gro' 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 303.122 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.781 nm, buffer size 0.081 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.772 nm, buffer size 0.072 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.036 0.018 199.3 89: (ns/day) (hour/ns) 89: Performance: 100.637 0.238 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (245 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms 89: Pull group 2 'r_2' has 3 atoms 89: Number of degrees of freedom in T-Coupling group System is 1293.00 89: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1_input.mdp]: 89: NVE simulation: will use the initial temperature of 303.122 K for 89: determining the Verlet buffer size 89: 89: Pull group natoms pbc atom distance at start reference at t=0 89: 1 3 2 89: 2 3 5 0.301 nm 0.400 nm 89: 89: There was 1 NOTE 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 1 MPI thread 89: Using 2 OpenMP threads 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 20 steps, 0.0 ps. 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216.gro' 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 303.122 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.781 nm, buffer size 0.081 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.772 nm, buffer size 0.072 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.037 0.019 199.3 89: (ns/day) (hour/ns) 89: Performance: 96.551 0.249 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (243 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms 89: Pull group 2 'r_2' has 3 atoms 89: Pull group 3 'r_3' has 3 atoms 89: Number of degrees of freedom in T-Coupling group System is 1292.00 89: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2_input.mdp]: 89: NVE simulation: will use the initial temperature of 303.357 K for 89: determining the Verlet buffer size 89: 89: Pull group natoms pbc atom distance at start reference at t=0 89: 1 3 2 89: 2 3 5 0.575 nm 0.500 nm 89: 1 3 2 89: 3 3 8 0.331 nm 0.400 nm 89: 89: There was 1 NOTE 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 1 MPI thread 89: Using 2 OpenMP threads 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 20 steps, 0.0 ps. 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216.gro' 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 303.357 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.781 nm, buffer size 0.081 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.772 nm, buffer size 0.072 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.035 0.017 199.3 89: (ns/day) (hour/ns) 89: Performance: 104.417 0.230 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (245 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms 89: Pull group 2 'r_2' has 3 atoms 89: Number of degrees of freedom in T-Coupling group System is 1293.00 89: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3_input.mdp]: 89: NVE simulation: will use the initial temperature of 303.122 K for 89: determining the Verlet buffer size 89: 89: Pull group natoms pbc atom distance at start reference at t=0 89: 1 3 2 89: 2 3 5 0.575 nm 0.000 nm 89: 1 3 2 89: 2 3 5 0.050 nm 0.000 nm 89: 89: There was 1 NOTE 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 1 MPI thread 89: Using 2 OpenMP threads 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 20 steps, 0.0 ps. 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216.gro' 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 303.122 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.781 nm, buffer size 0.081 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.772 nm, buffer size 0.072 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.040 0.020 199.3 89: (ns/day) (hour/ns) 89: Performance: 90.296 0.266 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (248 ms) 89: [----------] 4 tests from PullTest/PullIntegrationTest (982 ms total) 89: 89: [----------] Global test environment tear-down 89: [==========] 4 tests from 1 test suite ran. (1014 ms total) 89: [ PASSED ] 4 tests. 89/92 Test #89: MdrunPullTests ............................ Passed 1.03 sec test 90 Start 90: MdrunRotationTests 90: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-rotation-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunRotationTests.xml" 90: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 90: Test timeout computed to be: 600 90: [==========] Running 12 tests from 1 test suite. 90: [----------] Global test environment set-up. 90: [----------] 12 tests from RotationWorks/RotationTest 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 90: Enforced rotation: Group 0 (iso) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: trr version: GMX_trn_file (single precision) 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to -606642180 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.024 0.012 199.0 90: (ns/day) (hour/ns) 90: Performance: 379.311 0.063 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (19 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 90: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to -570959916 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.017 0.009 198.6 90: (ns/day) (hour/ns) 90: Performance: 520.672 0.046 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (14 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 90: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to -1275110723 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.018 0.009 198.8 90: (ns/day) (hour/ns) 90: Performance: 499.223 0.048 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (15 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 90: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to 2143149551 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.018 0.009 198.7 90: (ns/day) (hour/ns) 90: Performance: 506.782 0.047 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (14 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 90: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to -26100617 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.021 0.011 198.9 90: (ns/day) (hour/ns) 90: Performance: 417.082 0.058 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (17 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 90: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to 2142174975 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.018 0.009 198.8 90: (ns/day) (hour/ns) 90: Performance: 487.068 0.049 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (15 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 90: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to 396360695 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.021 0.010 199.0 90: (ns/day) (hour/ns) 90: Performance: 430.537 0.056 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (16 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 90: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to -42881033 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.016 0.008 198.7 90: (ns/day) (hour/ns) 90: Performance: 561.289 0.043 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (14 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 90: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to -537680950 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.020 0.010 198.8 90: (ns/day) (hour/ns) 90: Performance: 451.217 0.053 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (16 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 90: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to -277889546 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.021 0.011 198.4 90: (ns/day) (hour/ns) 90: Performance: 417.488 0.057 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (17 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 90: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to -1686388746 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.021 0.011 199.0 90: (ns/day) (hour/ns) 90: Performance: 427.305 0.056 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (17 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 90: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to -42472465 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.020 0.010 198.9 90: (ns/day) (hour/ns) 90: Performance: 442.798 0.054 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (16 ms) 90: [----------] 12 tests from RotationWorks/RotationTest (196 ms total) 90: 90: [----------] Global test environment tear-down 90: [==========] 12 tests from 1 test suite ran. (234 ms total) 90: [ PASSED ] 12 tests. 90/92 Test #90: MdrunRotationTests ........................ Passed 0.25 sec test 91 Start 91: MdrunSimulatorComparison 91: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-simulator-comparison-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunSimulatorComparison.xml" 91: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 91: Test timeout computed to be: 600 91: [==========] Running 0 tests from 0 test suites. 91: [==========] 0 tests from 0 test suites ran. (0 ms total) 91: [ PASSED ] 0 tests. 91: 91: YOU HAVE 82 DISABLED TESTS 91: 91/92 Test #91: MdrunSimulatorComparison .................. Passed 0.01 sec test 92 Start 92: MdrunVirtualSiteTests 92: Test command: /build/reproducible-path/gromacs-2025.1/build/basic/bin/mdrun-vsites-test "-ntmpi" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic/Testing/Temporary/MdrunVirtualSiteTests.xml" 92: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 92: Test timeout computed to be: 600 92: [==========] Running 37 tests from 2 test suites. 92: [----------] Global test environment set-up. 92: [----------] 1 test from VirtualSiteVelocityTest 92: [ RUN ] VirtualSiteVelocityTest.ReferenceIsCorrect 92: [ OK ] VirtualSiteVelocityTest.ReferenceIsCorrect (0 ms) 92: [----------] 1 test from VirtualSiteVelocityTest (0 ms total) 92: 92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: 92: NVE simulation with an initial temperature of zero: will use a Verlet 92: buffer of 10%. Check your energy drift! 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. 92: Average load imbalance: 0.9%. 92: The balanceable part of the MD step is 35%, load imbalance is computed from this. 92: Part of the total run time spent waiting due to load imbalance: 0.3%. 92: 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.017 0.009 198.7 92: (ns/day) (hour/ns) 92: Performance: 90.789 0.264 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: trr version: GMX_trn_file (single precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 92: NVE simulation with an initial temperature of zero: will use a Verlet 92: buffer of 10%. Check your energy drift! 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. 92: Average load imbalance: 1.7%. 92: The balanceable part of the MD step is 36%, load imbalance is computed from this. 92: Part of the total run time spent waiting due to load imbalance: 0.6%. 92: 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.016 0.008 197.7 92: (ns/day) (hour/ns) 92: Performance: 98.183 0.244 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (14 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: 92: NVE simulation with an initial temperature of zero: will use a Verlet 92: buffer of 10%. Check your energy drift! 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. 92: Average load imbalance: 1.6%. 92: The balanceable part of the MD step is 34%, load imbalance is computed from this. 92: Part of the total run time spent waiting due to load imbalance: 0.5%. 92: 92: 92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.020 0.010 199.0 92: (ns/day) (hour/ns) 92: Performance: 75.506 0.318 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (16 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.014 0.007 197.7 92: (ns/day) (hour/ns) 92: Performance: 107.316 0.224 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.016 0.008 197.9 92: (ns/day) (hour/ns) 92: Performance: 98.257 0.244 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 48 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.021 0.011 198.6 92: (ns/day) (hour/ns) 92: Performance: 72.108 0.333 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (20 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 92: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 92: 1 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 5 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.015 0.007 197.8 92: (ns/day) (hour/ns) 92: Performance: 103.717 0.231 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 92: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 92: 1 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 5 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.014 0.007 197.7 92: (ns/day) (hour/ns) 92: Performance: 112.897 0.213 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (16 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 92: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 92: 1 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 5 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.013 0.007 197.6 92: (ns/day) (hour/ns) 92: Performance: 115.902 0.207 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (16 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: 92: NVE simulation with an initial temperature of zero: will use a Verlet 92: buffer of 10%. Check your energy drift! 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. 92: Average load imbalance: 2.7%. 92: The balanceable part of the MD step is 40%, load imbalance is computed from this. 92: Part of the total run time spent waiting due to load imbalance: 1.1%. 92: 92: 92: NOTE: 45 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.013 0.007 197.6 92: (ns/day) (hour/ns) 92: Performance: 114.060 0.210 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (12 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: 92: NVE simulation with an initial temperature of zero: will use a Verlet 92: buffer of 10%. Check your energy drift! 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. 92: Average load imbalance: 1.0%. 92: The balanceable part of the MD step is 38%, load imbalance is computed from this. 92: Part of the total run time spent waiting due to load imbalance: 0.4%. 92: 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.016 0.008 197.9 92: (ns/day) (hour/ns) 92: Performance: 98.346 0.244 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (13 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.016 0.008 197.9 92: (ns/day) (hour/ns) 92: Performance: 99.248 0.242 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.015 0.008 197.8 92: (ns/day) (hour/ns) 92: Performance: 103.388 0.232 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.015 0.008 197.8 92: (ns/day) (hour/ns) 92: Performance: 100.704 0.238 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.016 0.008 198.0 92: (ns/day) (hour/ns) 92: Performance: 98.282 0.244 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.014 0.007 198.7 92: (ns/day) (hour/ns) 92: Performance: 109.770 0.219 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (16 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.017 0.009 198.3 92: (ns/day) (hour/ns) 92: Performance: 91.426 0.263 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (18 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.015 0.007 198.0 92: (ns/day) (hour/ns) 92: Performance: 105.425 0.228 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/23 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/23 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/24 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/24 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/25 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/25 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/26 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/26 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.014 0.007 197.8 92: (ns/day) (hour/ns) 92: Performance: 111.094 0.216 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (19 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.015 0.008 198.2 92: (ns/day) (hour/ns) 92: Performance: 101.268 0.237 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (25 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.014 0.007 198.5 92: (ns/day) (hour/ns) 92: Performance: 109.510 0.219 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (20 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/32 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/32 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/33 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/33 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) 92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (370 ms total) 92: 92: [----------] Global test environment tear-down 92: [==========] 37 tests from 2 test suites ran. (408 ms total) 92: [ PASSED ] 37 tests. 92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 0.42 sec 100% tests passed, 0 tests failed out of 92 Label Time Summary: GTest = 142.87 sec*proc (90 tests) IntegrationTest = 60.99 sec*proc (29 tests) MpiTest = 89.23 sec*proc (21 tests) QuickGpuTest = 24.44 sec*proc (23 tests) SlowGpuTest = 98.16 sec*proc (14 tests) SlowTest = 77.15 sec*proc (14 tests) UnitTest = 4.73 sec*proc (47 tests) Total Test time (real) = 87.44 sec /usr/bin/make -j42 -C build/basic-dp tests make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/basic-dp/CMakeFiles 77 /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/src/gtest-all.cc /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build [ 0%] Built target internal_rpc_xdr make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 0%] Built target scanner [ 0%] Built target mdrun_objlib [ 0%] Built target energyanalysis [ 0%] Built target lmfit_objlib [ 0%] Built target linearalgebra [ 1%] Built target tng_io_obj /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" [ 1%] Built target options [ 2%] Built target release-version-info [ 3%] Built target thread_mpi make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 5%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" [ 7%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 7%] Built target taskassignment make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 9%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 59%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 61%] Built target gmxapi [ 62%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 62%] Built target methane-water-integration [ 62%] Built target argon-forces-integration cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 62%] Built target gtest /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/googletest/googlemock /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/googletest/googlemock/CMakeFiles/gmock.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/googletest/googlemock && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_CAN_STREAM_RESULTS=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -D_GNU_SOURCE=1 -Dgmock_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -MD -MT src/external/googletest/googlemock/CMakeFiles/gmock.dir/src/gmock-all.cc.o -MF CMakeFiles/gmock.dir/src/gmock-all.cc.o.d -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/src/gmock-all.cc cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/googletest/googlemock && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmock.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gmock.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmock.so.1.13.0 -o ../../../../lib/libgmock.so.1.13.0 "CMakeFiles/gmock.dir/src/gmock-all.cc.o" ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/googletest/googlemock && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgmock.so make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 62%] Built target gmock /usr/bin/make -f src/testutils/CMakeFiles/testutils.dir/build.make src/testutils/CMakeFiles/testutils.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/testutils /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/CMakeFiles/testutils.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/testutils/CMakeFiles/testutils.dir/build.make src/testutils/CMakeFiles/testutils.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/cmdlinetest.cpp.o -MF CMakeFiles/testutils.dir/cmdlinetest.cpp.o.d -o CMakeFiles/testutils.dir/cmdlinetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/cmdlinetest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/conftest.cpp.o -MF CMakeFiles/testutils.dir/conftest.cpp.o.d -o CMakeFiles/testutils.dir/conftest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/conftest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/filematchers.cpp.o -MF CMakeFiles/testutils.dir/filematchers.cpp.o.d -o CMakeFiles/testutils.dir/filematchers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/filematchers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/interactivetest.cpp.o -MF CMakeFiles/testutils.dir/interactivetest.cpp.o.d -o CMakeFiles/testutils.dir/interactivetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/interactivetest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/loggertest.cpp.o -MF CMakeFiles/testutils.dir/loggertest.cpp.o.d -o CMakeFiles/testutils.dir/loggertest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/loggertest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/mpi_printer.cpp.o -MF CMakeFiles/testutils.dir/mpi_printer.cpp.o.d -o CMakeFiles/testutils.dir/mpi_printer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/mpi_printer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/mpitest.cpp.o -MF CMakeFiles/testutils.dir/mpitest.cpp.o.d -o CMakeFiles/testutils.dir/mpitest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/mpitest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/refdata.cpp.o -MF CMakeFiles/testutils.dir/refdata.cpp.o.d -o CMakeFiles/testutils.dir/refdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/refdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/refdata_xml.cpp.o -MF CMakeFiles/testutils.dir/refdata_xml.cpp.o.d -o CMakeFiles/testutils.dir/refdata_xml.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/refdata_xml.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/simulationdatabase.cpp.o -MF CMakeFiles/testutils.dir/simulationdatabase.cpp.o.d -o CMakeFiles/testutils.dir/simulationdatabase.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/stdiohelper.cpp.o -MF CMakeFiles/testutils.dir/stdiohelper.cpp.o.d -o CMakeFiles/testutils.dir/stdiohelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/stdiohelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/stringtest.cpp.o -MF CMakeFiles/testutils.dir/stringtest.cpp.o.d -o CMakeFiles/testutils.dir/stringtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/stringtest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/testasserts.cpp.o -MF CMakeFiles/testutils.dir/testasserts.cpp.o.d -o CMakeFiles/testutils.dir/testasserts.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/testasserts.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/testfilemanager.cpp.o -MF CMakeFiles/testutils.dir/testfilemanager.cpp.o.d -o CMakeFiles/testutils.dir/testfilemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/testfilemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/testfileredirector.cpp.o -MF CMakeFiles/testutils.dir/testfileredirector.cpp.o.d -o CMakeFiles/testutils.dir/testfileredirector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/testfileredirector.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/test_device.cpp.o -MF CMakeFiles/testutils.dir/test_device.cpp.o.d -o CMakeFiles/testutils.dir/test_device.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/test_device.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/test_hardware_environment.cpp.o -MF CMakeFiles/testutils.dir/test_hardware_environment.cpp.o.d -o CMakeFiles/testutils.dir/test_hardware_environment.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/test_hardware_environment.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/testinit.cpp.o -MF CMakeFiles/testutils.dir/testinit.cpp.o.d -o CMakeFiles/testutils.dir/testinit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/testinit.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/testmatchers.cpp.o -MF CMakeFiles/testutils.dir/testmatchers.cpp.o.d -o CMakeFiles/testutils.dir/testmatchers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/testmatchers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/testoptions.cpp.o -MF CMakeFiles/testutils.dir/testoptions.cpp.o.d -o CMakeFiles/testutils.dir/testoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/testoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/textblockmatchers.cpp.o -MF CMakeFiles/testutils.dir/textblockmatchers.cpp.o.d -o CMakeFiles/testutils.dir/textblockmatchers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/textblockmatchers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/topologyhelpers.cpp.o -MF CMakeFiles/testutils.dir/topologyhelpers.cpp.o.d -o CMakeFiles/testutils.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/topologyhelpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/tprfilegenerator.cpp.o -MF CMakeFiles/testutils.dir/tprfilegenerator.cpp.o.d -o CMakeFiles/testutils.dir/tprfilegenerator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tprfilegenerator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/trajectoryreader.cpp.o -MF CMakeFiles/testutils.dir/trajectoryreader.cpp.o.d -o CMakeFiles/testutils.dir/trajectoryreader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/trajectoryreader.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/xvgtest.cpp.o -MF CMakeFiles/testutils.dir/xvgtest.cpp.o.d -o CMakeFiles/testutils.dir/xvgtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/xvgtest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o -MF CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o.d -o CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2/tinyxml2.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/cmake -P CMakeFiles/testutils.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils.dir/link.txt --verbose=1 /usr/bin/ar qc ../../lib/libtestutils.a CMakeFiles/testutils.dir/cmdlinetest.cpp.o CMakeFiles/testutils.dir/conftest.cpp.o CMakeFiles/testutils.dir/filematchers.cpp.o CMakeFiles/testutils.dir/interactivetest.cpp.o CMakeFiles/testutils.dir/loggertest.cpp.o CMakeFiles/testutils.dir/mpi_printer.cpp.o CMakeFiles/testutils.dir/mpitest.cpp.o CMakeFiles/testutils.dir/refdata.cpp.o CMakeFiles/testutils.dir/refdata_xml.cpp.o CMakeFiles/testutils.dir/simulationdatabase.cpp.o CMakeFiles/testutils.dir/stdiohelper.cpp.o CMakeFiles/testutils.dir/stringtest.cpp.o CMakeFiles/testutils.dir/testasserts.cpp.o CMakeFiles/testutils.dir/testfilemanager.cpp.o CMakeFiles/testutils.dir/testfileredirector.cpp.o CMakeFiles/testutils.dir/test_device.cpp.o CMakeFiles/testutils.dir/test_hardware_environment.cpp.o CMakeFiles/testutils.dir/testinit.cpp.o CMakeFiles/testutils.dir/testmatchers.cpp.o CMakeFiles/testutils.dir/testoptions.cpp.o CMakeFiles/testutils.dir/textblockmatchers.cpp.o CMakeFiles/testutils.dir/topologyhelpers.cpp.o CMakeFiles/testutils.dir/tprfilegenerator.cpp.o CMakeFiles/testutils.dir/trajectoryreader.cpp.o CMakeFiles/testutils.dir/xvgtest.cpp.o CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o /usr/bin/ranlib ../../lib/libtestutils.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 63%] Built target testutils /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/depend /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend /usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/interactivetest.cpp.o -MF CMakeFiles/testutils-test.dir/interactivetest.cpp.o.d -o CMakeFiles/testutils-test.dir/interactivetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tests/interactivetest.cpp /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/naming.cpp.o -MF CMakeFiles/testutils-test.dir/naming.cpp.o.d -o CMakeFiles/testutils-test.dir/naming.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tests/naming.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/testsystems.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -MF CMakeFiles/testutils-test.dir/refdata_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tests/refdata_tests.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/energyreader.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator.cpp /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tests/testasserts_tests.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/awh_setup.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tests/xvgtest_tests.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tests/mpitest.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias.cpp.o -MF CMakeFiles/awh-test.dir/bias.cpp.o.d -o CMakeFiles/awh-test.dir/bias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/bias.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biasgrid.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/calc_verletbuf.cpp /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biassharing.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedOptions.cpp /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build /usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvars.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/tests/electricfield.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/bonded.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpot.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/pairlist.cpp /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests/mock_helptopic.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/hashedmap.cpp.o -MF CMakeFiles/domdec-test.dir/hashedmap.cpp.o.d -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests/hashedmap.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests/haloexchange_mpi.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmebsplinetest.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/fft.cpp.o -MF CMakeFiles/fft-test.dir/fft.cpp.o.d -o CMakeFiles/fft-test.dir/fft.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/exclusions.cpp /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/clfftinitializer.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -MF CMakeFiles/hardware-test.dir/cpuinfo.cpp.o.d -o CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests/cpuinfo.cpp /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/com.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -MF CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o.d -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/arrayrefwithpadding.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/enerdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/enerdata.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -MF CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o.d -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/accessor_policy.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/exponentialdistribution.cpp /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/manager.cpp.o -MF CMakeFiles/restraintpotential-test.dir/manager.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/manager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/tests/manager.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -MF CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o.d -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/abstractoptionstorage.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/energycomparison.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extents.cpp.o -MF CMakeFiles/mdspan-test.dir/extents.cpp.o.d -o CMakeFiles/mdspan-test.dir/extents.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/extents.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-mpi-test.dir/link.d "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 63%] Built target utility-mpi-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biasstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/device_availability.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/device_stream_manager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/calcvir.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmmtopologypreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-gpu-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -MF CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o.d -o CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/observablesreducer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarsoptions.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-gpu-test.dir/link.d "CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o" "CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-gpu-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 63%] Built target nbnxm-gpu-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/tests/splinetable.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extensions.cpp.o -MF CMakeFiles/mdspan-test.dir/extensions.cpp.o.d -o CMakeFiles/mdspan-test.dir/extensions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/extensions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/layouts.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpotoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests/hardwaretopology.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/filenameoption.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/restraintpotential-test.dir/link.d "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/boxmatrix.cpp.o -MF CMakeFiles/math-test.dir/boxmatrix.cpp.o.d -o CMakeFiles/math-test.dir/boxmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/boxmatrix.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 63%] Built target restraintpotential-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpottopologypreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/complex.cpp.o -MF CMakeFiles/math-test.dir/complex.cpp.o.d -o CMakeFiles/math-test.dir/complex.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/complex.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constr.cpp.o -MF CMakeFiles/mdlib-test.dir/constr.cpp.o.d -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/gammadistribution.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests/localatomsetmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -MF CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/pinnedmemorychecker.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -MF CMakeFiles/math-test.dir/coordinatetransformation.cpp.o.d -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/coordinatetransformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -MF CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/devicetransfers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmegathertest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/kernel_test.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 63%] Built target testutils-mpi-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/device_buffer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/gpueventsynchronizer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfit.cpp.o -MF CMakeFiles/math-test.dir/densityfit.cpp.o.d -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/densityfit.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 [ 63%] Built target applied_forces-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/dofit.cpp.o -MF CMakeFiles/math-test.dir/dofit.cpp.o.d -o CMakeFiles/math-test.dir/dofit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/dofit.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" /usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 63%] Built target onlinehelp-test-shared cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -MF CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/hostallocator.cpp /usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" /usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 63%] Built target mdrunutility-test-shared cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesolvetest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -MF CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/typecasts.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/exponentialmovingaverage.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 63%] Built target plumed_applied_forces-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/kernelsetup.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -MF CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o.d -o CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/simd_energy_accumulator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/mdspan.cpp.o -MF CMakeFiles/mdspan-test.dir/mdspan.cpp.o.d -o CMakeFiles/mdspan-test.dir/mdspan.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/mdspan.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -MF CMakeFiles/nbnxm-test.dir/testsystem.cpp.o.d -o CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/testsystem.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/pairs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constrtestdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constrtestrunners.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests/mockhardwaretopology.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/device_management.cpp.o -MF CMakeFiles/hardware-test.dir/device_management.cpp.o.d -o CMakeFiles/hardware-test.dir/device_management.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests/device_management.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/arrayref.cpp.o -MF CMakeFiles/utility-test.dir/arrayref.cpp.o.d -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/arrayref.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/mshift.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-mpi-test.dir/link.d "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 63%] Built target domdec-mpi-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/terminationhelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/normaldistribution.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/seed.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 63%] Built target testutils-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/pbc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 64%] Built target domdec-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/functions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/position_restraints.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpotforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/tests/usergpuids.cpp /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/timing/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/timing.cpp.o -MF CMakeFiles/timing-test.dir/timing.cpp.o.d -o CMakeFiles/timing-test.dir/timing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/tests/timing.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -DGMX_CP2K=0 -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmmforceprovider.cpp /usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o /usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 64%] Built target nblib_test_infrastructure cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -MF CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o.d -o CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/forcebuffers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/pbcenums.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/tabulatednormaldistribution.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fft-test.dir/link.d "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 64%] Built target fft-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/exclusionblocks.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/trajectorycomparison.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/ebin.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/energydrifttracker.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/idef.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/index.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nnpot_applied_forces-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/mtop.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/symtab.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/friction_metric.cpp.o -MF CMakeFiles/awh-test.dir/friction_metric.cpp.o.d -o CMakeFiles/awh-test.dir/friction_metric.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/friction_metric.cpp /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/tests/pull.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 64%] Built target nnpot_applied_forces-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF CMakeFiles/topology-test.dir/topsort.cpp.o.d -o CMakeFiles/topology-test.dir/topsort.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/topsort.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/multipletimestepping.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/energyoutput.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pbcutil-test.dir/link.d "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 64%] Built target pbcutil-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/gausstransform.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesplinespreadtest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/filenameoptionmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/booltype.cpp.o -MF CMakeFiles/utility-test.dir/booltype.cpp.o.d -o CMakeFiles/utility-test.dir/booltype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/booltype.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 64%] Built target colvars_applied_forces-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/bitmask32.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/densityfittingforce.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/bitmask64.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 64%] Built target mdspan-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pme.cpp.o -MF CMakeFiles/ewald-test.dir/pme.cpp.o.d -o CMakeFiles/ewald-test.dir/pme.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pme.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/option.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/threefry.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/optionsassigner.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/repeatingsection.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/uniformintdistribution.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 66%] Built target nbnxm-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/uniformrealdistribution.cpp /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/base.cpp.o -MF CMakeFiles/simd-test.dir/base.cpp.o.d -o CMakeFiles/simd-test.dir/base.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/base.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/bitmask128.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o CMakeFiles/mdlib-test.dir/expanded.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/expanded.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/cstringutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/defaultinitializationallocator.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/timing-test.dir/link.d "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 66%] Built target timing-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/freeenergyparameters.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 66%] Built target nonbonded-fep-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevin.cpp.o -MF CMakeFiles/mdlib-test.dir/langevin.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/langevin.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 66%] Built target qmmm_applied_forces-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/timeunitmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -MF CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o.d -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/bootstrap_loadstore.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/taskassignment-test.dir/link.d "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 66%] Built target taskassignment-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/invertmatrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/treesupport.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_util.cpp.o -MF CMakeFiles/simd-test.dir/scalar_util.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar_math.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o /usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/tests/mp11.cpp [ 66%] Built target mdrun_test_infrastructure cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/enumerationhelpers.cpp /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/entropy.cpp.o -MF CMakeFiles/gmxana-test.dir/entropy.cpp.o.d -o CMakeFiles/gmxana-test.dir/entropy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests/entropy.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/pointers.cpp.o -MF CMakeFiles/compat-test.dir/pointers.cpp.o.d -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/tests/pointers.cpp [ 66%] Built target hardware-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/convparm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp [ 66%] Built target listed_forces-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 [ 66%] Built target table-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 66%] Built target density_fitting_applied_forces-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/matrix.cpp.o -MF CMakeFiles/math-test.dir/matrix.cpp.o.d -o CMakeFiles/math-test.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/matrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/multidimarray.cpp.o -MF CMakeFiles/math-test.dir/multidimarray.cpp.o.d -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/multidimarray.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_floatingpoint.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/langevintestdata.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 66%] Built target pull-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -MF CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o.d -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmetestcommon.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/langevintestrunners.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrog.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 67%] Built target topology-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_floatingpoint_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_integer.cpp.o -MF CMakeFiles/simd-test.dir/simd_integer.cpp.o.d -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_integer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_math.cpp.o -MF CMakeFiles/simd-test.dir/simd_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_math.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrogtestdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/neldermead.cpp.o -MF CMakeFiles/math-test.dir/neldermead.cpp.o.d -o CMakeFiles/math-test.dir/neldermead.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/neldermead.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/editconf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests/gmx_chi.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests/gmx_mindist.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/genconf.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/fixedcapacityvector.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/compat-test.dir/link.d "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 67%] Built target compat-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_memory.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 68%] Built target awh-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_vector_operations.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -MF CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o.d -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/keyvaluetreeserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/genion.cpp /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/autocorr.cpp.o -MF CMakeFiles/correlations-test.dir/autocorr.cpp.o.d -o CMakeFiles/correlations-test.dir/autocorr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests/autocorr.cpp /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/datatest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -MF CMakeFiles/correlations-test.dir/correlationdataset.cpp.o.d -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests/correlationdataset.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/expfit.cpp.o -MF CMakeFiles/correlations-test.dir/expfit.cpp.o.d -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests/expfit.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/optimization.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/paddedvector.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" [ 70%] Built target random-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/genrestr.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/builder.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/gen_maxwell_velocities.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/vectypes.cpp.o -MF CMakeFiles/math-test.dir/vectypes.cpp.o.d -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/vectypes.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests/gmx_traj.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -MF CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o.d -o CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests/manyautocorrelation.cpp /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/energyterm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdtypes-test.dir/link.d "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 71%] Built target mdtypes-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/parrinellorahman.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4.cpp.o -MF CMakeFiles/simd-test.dir/simd4.cpp.o.d -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd4.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/readir.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/settle.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -MF CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/legacyenergy.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/mock_datamodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/keyvaluetreetransform.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/listoflists.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/logger.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/solvate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd4_floatingpoint.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/topdirs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_math.cpp.o -MF CMakeFiles/simd-test.dir/simd4_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd4_math.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd4_vector_operations.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 72%] Built target ewald-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/outputadapters.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/register.cpp.o -MF CMakeFiles/coordinateio-test.dir/register.cpp.o.d -o CMakeFiles/coordinateio-test.dir/register.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/register.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/requirements.cpp.o -MF CMakeFiles/coordinateio-test.dir/requirements.cpp.o.d -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/requirements.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 74%] Built target correlations-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/settletestdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/message_string_collector.cpp.o -MF CMakeFiles/utility-test.dir/message_string_collector.cpp.o.d -o CMakeFiles/utility-test.dir/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/message_string_collector.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/settletestrunners.cpp /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o CMakeFiles/tool-test.dir/dump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/dump.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/helpwriting.cpp.o -MF CMakeFiles/tool-test.dir/helpwriting.cpp.o.d -o CMakeFiles/tool-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/helpwriting.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/shake.cpp.o -MF CMakeFiles/mdlib-test.dir/shake.cpp.o.d -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/shake.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/simulationsignal.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gpu_utils-test.dir/link.d "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 75%] Built target gpu_utils-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/updategroups.cpp /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/convert-tpr-with-leaks.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/checkpoint.cpp.o -MF CMakeFiles/fileio-test.dir/checkpoint.cpp.o.d -o CMakeFiles/fileio-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/checkpoint.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/path.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/confio.cpp.o -MF CMakeFiles/fileio-test.dir/confio.cpp.o.d -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/confio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filemd5.cpp.o -MF CMakeFiles/fileio-test.dir/filemd5.cpp.o.d -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/filemd5.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filetypes.cpp.o -MF CMakeFiles/fileio-test.dir/filetypes.cpp.o.d -o CMakeFiles/fileio-test.dir/filetypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/filetypes.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 75%] Built target pdb2gmx1-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/updategroupscog.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/matio.cpp.o -MF CMakeFiles/fileio-test.dir/matio.cpp.o.d -o CMakeFiles/fileio-test.dir/matio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/matio.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 75%] Built target gmxana-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constrtestrunners_gpu.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 75%] Built target energyanalysis-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 76%] Built target pdb2gmx2-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/indexutil.cpp.o -MF CMakeFiles/selection-test.dir/indexutil.cpp.o.d -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/indexutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/nbsearch.cpp.o -MF CMakeFiles/selection-test.dir/nbsearch.cpp.o.d -o CMakeFiles/selection-test.dir/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/nbsearch.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -MF CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o.d -o CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/mdgpugraph.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -MF CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/compressed_x_output.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/densityfittingmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/poscalc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF CMakeFiles/selection-test.dir/selectioncollection.cpp.o.d -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/selectioncollection.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/helpwriting.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -MF CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/outputfiles.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/setatoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -MF CMakeFiles/fileio-test.dir/mrcserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/mrcserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -MF CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/trajectory_writing.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/make_ndx.cpp.o -MF CMakeFiles/tool-test.dir/make_ndx.cpp.o.d -o CMakeFiles/tool-test.dir/make_ndx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/make_ndx.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/interactiveMD.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/physicalnodecommunicator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/selectionoption.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/toputils.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -MF CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/checkpoint.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -MF CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/exactcontinuation.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -MF CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o.d -o CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multiple_time_stepping.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test-with-leaks.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -MF CMakeFiles/mdrun-io-test.dir/grompp.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/grompp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -MF CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/initialconstraints.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 76%] Built target pdb2gmx3-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/mrcdensitymap.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -MF CMakeFiles/mdrun-test.dir/swapcoords.cpp.o.d -o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/swapcoords.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -MF CMakeFiles/mdrun-test.dir/freezegroups.cpp.o.d -o CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/freezegroups.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/termination.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test-with-leaks.dir/link.d "CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o" "CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test-with-leaks ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 76%] Built target tool-test-with-leaks cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/mimic.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/report_methods.cpp.o -MF CMakeFiles/tool-test.dir/report_methods.cpp.o.d -o CMakeFiles/tool-test.dir/report_methods.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/report_methods.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/dispersion_correction.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxpreprocess-test.dir/link.d "CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 77%] Built target gmxpreprocess-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/ewaldsurfaceterm.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/minimize.cpp.o -MF CMakeFiles/minimize-test.dir/minimize.cpp.o.d -o CMakeFiles/minimize-test.dir/minimize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/minimize.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/orires.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -MF CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o.d -o CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/constantacceleration.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/boxdeformation.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/range.cpp [ 79%] Built target options-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/trjconv.cpp.o -MF CMakeFiles/tool-test.dir/trjconv.cpp.o.d -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/trjconv.cpp [ 80%] Built target simd-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/nonbonded_bench.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/normalmodes.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/scope_guard.cpp.o -MF CMakeFiles/utility-test.dir/scope_guard.cpp.o.d -o CMakeFiles/utility-test.dir/scope_guard.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/scope_guard.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/strconvert.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -MF CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o.d -o CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/stringutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/template_mp.cpp.o -MF CMakeFiles/utility-test.dir/template_mp.cpp.o.d -o CMakeFiles/utility-test.dir/template_mp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/template_mp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/textreader.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF CMakeFiles/utility-test.dir/textwriter.cpp.o.d -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/textwriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/typetraits.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/setbothtime.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/setstarttime.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/settimestep.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -MF CMakeFiles/coordinateio-test.dir/testmodule.cpp.o.d -o CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/testmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/wholemoleculetransform.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/convert-tpr.cpp.o -MF CMakeFiles/tool-test.dir/convert-tpr.cpp.o.d -o CMakeFiles/tool-test.dir/convert-tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/convert-tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/rerun.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 80%] Built target mdrun-modules-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simple_mdrun.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/tpitest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/mrcdensitymapheader.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/readinp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/timecontrol.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/mimic.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multisim.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multisimtest.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multisimtest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/replicaexchange.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multisimtest.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF CMakeFiles/fileio-test.dir/tngio.cpp.o.d -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/tngio.cpp [ 81%] Built target mdrun-output-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pmetest.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/expandedensemble.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 81%] Built target mdrun-single-rank-algorithms-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_constraints.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_basic.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_coupling.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/replicaexchange_equivalence.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdlib-test.dir/link.d "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/langevin.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrog.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o" "CMakeFiles/mdlib-test.dir/settle.cpp.o" "CMakeFiles/mdlib-test.dir/settletestdata.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/shake.cpp.o" "CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o" "CMakeFiles/mdlib-test.dir/updategroups.cpp.o" "CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o" "CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 84%] Built target mdlib-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/xvgio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/freeenergy.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pull.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 84%] Built target mdrun-io-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pull_rotation.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulator.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/virtualsites.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" /usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" [ 84%] Built target analysisdata-test-shared cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/restraint.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" [ 84%] Built target mdrun-tpi-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/box.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/integrator.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow/tests/workflow.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/runner.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/interactions.cpp [ 84%] Built target minimize-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/status.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test.dir/link.d "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 [ 84%] Built target tool-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/particletype.cpp [ 84%] Built target coordinateio-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/stopsignaler.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 85%] Built target mdrun-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/pbcholder.cpp /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/gmxcalculator.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/bondtypes.cpp /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/util/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/util/tests/setup.cpp /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/nbkernelsystem.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/util/tests/traits.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/gmxcalculator.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/helpers.cpp [ 85%] Built target mdrun-multisim-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/threadaffinity.cpp [ 85%] Built target mdrun-mpi-pme-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/system.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/version.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/listedtesthelpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/kernels.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/typetests.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 87%] Built target workflow-details-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/molecules.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/nbnxmsetup.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/calculator.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 87%] Built target mdrun-multisim-replex-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/conversions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 [ 87%] Built target nblib-tpr-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/topology.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/virials.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/shiftforces.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/transformations.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/simstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 88%] Built target mdrun-mpi-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" [ 88%] Built target mdrun-non-integrator-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests/helpformat.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests/helpmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests/helpwritercontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 88%] Built target mdrun-coordination-coupling-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 [ 88%] Built target mdrun-coordination-basic-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 89%] Built target fileio-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 89%] Built target mdrun-coordination-constraints-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/analysisdata.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/moduletest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 89%] Built target selection-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/arraydata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/average.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF CMakeFiles/analysisdata-test.dir/histogram.cpp.o.d -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/histogram.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/lifetime.cpp [ 89%] Built target nblib-util-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/angle.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 89%] Built target mdrunutility-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlineparser.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/filenm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/distance.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/dssp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/pargs.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.cpp [ 90%] Built target nblib-integrator-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/gyrate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/hbond.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/msd.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_d.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 90%] Built target gmxapi-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/pairdist.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/scope_guard.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 92%] Built target utility-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 92%] Built target mdrun-rotation-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/rdf.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 92%] Built target mdrun-simulator-comparison-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/sasa.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/select.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/scattering.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/surfacearea.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 92%] Built target mdrun-vsites-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trajectory.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/unionfind.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 93%] Built target mdrunutility-mpi-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integration-test.dir/link.d "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 93%] Built target nblib-integration-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 93%] Built target plumed_md-test [ 93%] Built target onlinehelp-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 94%] Built target mdrun-fep-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 [ 96%] Built target math-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 96%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 96%] Built target mdrun-pull-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 96%] Built target analysisdata-test /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 97%] Built target commandline-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 97%] Built target nblib-listed-forces-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-setup-test.dir/link.d "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 98%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 98%] Built target nblib-tests /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [100%] Built target trajectoryanalysis-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/CMakeFiles/tests.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'CMakeFiles/tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [100%] Built target tests make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/basic-dp/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' (cd build/basic-dp; LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.1/build/basic-dp/lib ctest -V) UpdateCTestConfiguration from :/build/reproducible-path/gromacs-2025.1/build/basic-dp/DartConfiguration.tcl Parse Config file:/build/reproducible-path/gromacs-2025.1/build/basic-dp/DartConfiguration.tcl UpdateCTestConfiguration from :/build/reproducible-path/gromacs-2025.1/build/basic-dp/DartConfiguration.tcl Parse Config file:/build/reproducible-path/gromacs-2025.1/build/basic-dp/DartConfiguration.tcl Test project /build/reproducible-path/gromacs-2025.1/build/basic-dp Constructing a list of tests Done constructing a list of tests Updating test list for fixtures Added 0 tests to meet fixture requirements Checking test dependency graph... Checking test dependency graph end test 1 Start 1: GmxapiExternalInterfaceTests 1: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/gmxapi-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/GmxapiExternalInterfaceTests.xml" 1: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests 1: Test timeout computed to be: 600 1: [==========] Running 9 tests from 1 test suite. 1: [----------] Global test environment set-up. 1: [----------] 9 tests from GmxApiTest 1: [ RUN ] GmxApiTest.ApiRunnerRestrainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: 1: NOTE 1 [file spc_and_methane.top, line 33]: 1: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 1: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 1: the time step of 2.0e-03 ps. 1: Maybe you forgot to change the constraints mdp option. 1: 1: Number of degrees of freedom in T-Coupling group System is 18.00 1: 1: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: 1: You are using a plain Coulomb cut-off, which might produce artifacts. 1: You might want to consider using PME electrostatics. 1: 1: 1: 1: There were 2 NOTEs 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: 1: Using 1 MPI thread 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. 1: Setting the LD random seed to -772015621 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: 1: Generated 331705 of the 331705 1-4 parameter combinations 1: 1: Excluding 2 bonded neighbours molecule type 'SOL' 1: 1: Excluding 3 bonded neighbours molecule type 'methane' 1: 1: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 1: 1: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 1: 1: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 1: 1: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 1: 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data 1: 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 3.434 1.717 200.0 1: (ns/day) (hour/ns) 1: Performance: 0.295 81.406 1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (2195 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: 1: NOTE 1 [file spc_and_methane.top, line 33]: 1: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 1: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 1: the time step of 2.0e-03 ps. 1: Maybe you forgot to change the constraints mdp option. 1: 1: Number of degrees of freedom in T-Coupling group System is 18.00 1: 1: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: 1: You are using a plain Coulomb cut-off, which might produce artifacts. 1: You might want to consider using PME electrostatics. 1: 1: 1: 1: There were 2 NOTEs 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: 1: Using 1 MPI thread 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. 1: Setting the LD random seed to -133185 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: 1: Generated 331705 of the 331705 1-4 parameter combinations 1: 1: Excluding 2 bonded neighbours molecule type 'SOL' 1: 1: Excluding 3 bonded neighbours molecule type 'methane' 1: 1: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 1: 1: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 1: 1: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 1: 1: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 1: 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data 1: 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 3.023 1.512 200.0 1: (ns/day) (hour/ns) 1: Performance: 0.335 71.657 1: [ OK ] GmxApiTest.RunnerBasicMD (1867 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: 1: NOTE 1 [file spc_and_methane.top, line 33]: 1: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 1: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 1: the time step of 2.0e-03 ps. 1: Maybe you forgot to change the constraints mdp option. 1: 1: Number of degrees of freedom in T-Coupling group System is 18.00 1: 1: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: 1: You are using a plain Coulomb cut-off, which might produce artifacts. 1: You might want to consider using PME electrostatics. 1: 1: 1: 1: There were 2 NOTEs 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: 1: Using 1 MPI thread 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 20 steps, 0.0 ps. 1: 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: 1: Setting the LD random seed to -1484969989 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: 1: Generated 331705 of the 331705 1-4 parameter combinations 1: 1: Excluding 2 bonded neighbours molecule type 'SOL' 1: 1: Excluding 3 bonded neighbours molecule type 'methane' 1: 1: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 1: 1: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 1: 1: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 1: 1: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 1: 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data 1: 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 3.852 1.926 200.0 1: (ns/day) (hour/ns) 1: Performance: 1.840 13.046 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: 1: Using 1 MPI thread 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 20 steps, 0.0 ps. 1: 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 1.809 0.905 200.0 1: (ns/day) (hour/ns) 1: Performance: 3.918 6.126 1: [ OK ] GmxApiTest.RunnerReinitialize (3238 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: 1: NOTE 1 [file spc_and_methane.top, line 33]: 1: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 1: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 1: the time step of 2.0e-03 ps. 1: Maybe you forgot to change the constraints mdp option. 1: 1: Number of degrees of freedom in T-Coupling group System is 18.00 1: 1: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: 1: You are using a plain Coulomb cut-off, which might produce artifacts. 1: You might want to consider using PME electrostatics. 1: 1: 1: 1: There were 2 NOTEs 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: 1: Using 1 MPI thread 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. 1: Setting the LD random seed to -1342177831 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: 1: Generated 331705 of the 331705 1-4 parameter combinations 1: 1: Excluding 2 bonded neighbours molecule type 'SOL' 1: 1: Excluding 3 bonded neighbours molecule type 'methane' 1: 1: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 1: 1: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 1: 1: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 1: 1: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 1: 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data 1: 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 1.012 0.506 200.0 1: (ns/day) (hour/ns) 1: Performance: 1.001 23.983 1: trr version: GMX_trn_file (double precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 1: Setting nsteps to 4 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: 1: Using 1 MPI thread 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 1: Input file: 1: Run start step 0 1: Run start time 0 ps 1: Step to be made during run 2 1: Runtime for the run 0.00390625 ps 1: Run end step 2 1: Run end time 0.00390625 ps 1: 1: 1: Output file: 1: Run start step 0 1: Run start time 0 ps 1: Step to be made during run 4 1: Runtime for the run 0.0078125 ps 1: Run end step 4 1: Run end time 0.0078125 ps 1: 1: 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 0.025 0.013 199.4 1: (ns/day) (hour/ns) 1: Performance: 39.617 0.606 1: 1: [ OK ] GmxApiTest.RunnerChainedMD (848 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient 1: Generating 1-4 interactions: fudge = 0.5 1: 1: NOTE 1 [file spc_and_methane.top, line 33]: 1: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 1: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 1: the time step of 2.0e-03 ps. 1: Maybe you forgot to change the constraints mdp option. 1: 1: Number of degrees of freedom in T-Coupling group System is 18.00 1: 1: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: 1: You are using a plain Coulomb cut-off, which might produce artifacts. 1: You might want to consider using PME electrostatics. 1: 1: 1: 1: There were 2 NOTEs 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 1: Changing nstlist from 10 to 1, rlist from 1.062 to 1 1: 1: Using 1 MPI thread 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. 1: Setting the LD random seed to -100742945 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: 1: Generated 331705 of the 331705 1-4 parameter combinations 1: 1: Excluding 2 bonded neighbours molecule type 'SOL' 1: 1: Excluding 3 bonded neighbours molecule type 'methane' 1: 1: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 1: 1: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 1: 1: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 1: 1: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 1: 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data 1: 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 0.026 0.013 199.0 1: (ns/day) (hour/ns) 1: Performance: 64.136 0.374 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.062 to 1 1: 1: 1: Using 1 MPI thread 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 0.017 0.009 198.9 1: (ns/day) (hour/ns) 1: Performance: 38.908 0.617 1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (376 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: 1: NOTE 1 [file spc_and_methane.top, line 33]: 1: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 1: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 1: the time step of 2.0e-03 ps. 1: Maybe you forgot to change the constraints mdp option. 1: 1: Number of degrees of freedom in T-Coupling group System is 18.00 1: 1: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: 1: You are using a plain Coulomb cut-off, which might produce artifacts. 1: You might want to consider using PME electrostatics. 1: 1: 1: 1: There were 2 NOTEs 1: Setting the LD random seed to -612378633 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: 1: Generated 331705 of the 331705 1-4 parameter combinations 1: 1: Excluding 2 bonded neighbours molecule type 'SOL' 1: 1: Excluding 3 bonded neighbours molecule type 'methane' 1: 1: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 1: 1: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 1: 1: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 1: 1: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 1: 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data 1: [ OK ] GmxApiTest.SystemConstruction (295 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) 1: [----------] 9 tests from GmxApiTest (8823 ms total) 1: 1: [----------] Global test environment tear-down 1: [==========] 9 tests from 1 test suite ran. (8853 ms total) 1: [ PASSED ] 9 tests. 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 8.87 sec test 2 Start 2: GmxapiInternalInterfaceTests 2: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/workflow-details-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/GmxapiInternalInterfaceTests.xml" 2: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/workflow/tests 2: Test timeout computed to be: 600 2: [==========] Running 2 tests from 1 test suite. 2: [----------] Global test environment set-up. 2: [----------] 2 tests from GmxApiTest 2: [ RUN ] GmxApiTest.BuildApiWorkflowImpl 2: Generating 1-4 interactions: fudge = 0.5 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: 2: There were 2 NOTEs 2: Setting the LD random seed to 1971252731 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data 2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (301 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: 2: There were 2 NOTEs 2: Setting the LD random seed to 1476231151 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data 2: [ OK ] GmxApiTest.CreateApiWorkflow (290 ms) 2: [----------] 2 tests from GmxApiTest (592 ms total) 2: 2: [----------] Global test environment tear-down 2: [==========] 2 tests from 1 test suite ran. (623 ms total) 2: [ PASSED ] 2 tests. 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.64 sec test 3 Start 3: NbLibListedForcesTests 3: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/nblib-listed-forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/NbLibListedForcesTests.xml" 3: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests 3: Test timeout computed to be: 600 3: [==========] Running 44 tests from 22 test suites. 3: [----------] Global test environment set-up. 3: [----------] 8 tests from NBlibTest 3: [ RUN ] NBlibTest.BondTypesOperatorEqualWorks 3: [ OK ] NBlibTest.BondTypesOperatorEqualWorks (0 ms) 3: [ RUN ] NBlibTest.BondTypesLessThanWorks 3: [ OK ] NBlibTest.BondTypesLessThanWorks (0 ms) 3: [ RUN ] NBlibTest.CanSplitListedWork 3: [ OK ] NBlibTest.CanSplitListedWork (0 ms) 3: [ RUN ] NBlibTest.ListedForceBuffer 3: [ OK ] NBlibTest.ListedForceBuffer (0 ms) 3: [ RUN ] NBlibTest.ListedForceCalculatorCanConstruct 3: [ OK ] NBlibTest.ListedForceCalculatorCanConstruct (0 ms) 3: [ RUN ] NBlibTest.GmxToNblibConversionAllTypes 3: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (0 ms) 3: [ RUN ] NBlibTest.EndToEndListedComparison 3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect 3: [ OK ] NBlibTest.shiftForcesAreCorrect (14 ms) 3: [----------] 8 tests from NBlibTest (15 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute 3: [ OK ] Kernels.HarmonicScalarKernelCanCompute (0 ms) 3: [----------] 1 test from Kernels (0 ms total) 3: 3: [----------] 1 test from FourCenter 3: [ RUN ] FourCenter.ListedForcesProperDihedralTest 3: [ OK ] FourCenter.ListedForcesProperDihedralTest (0 ms) 3: [----------] 1 test from FourCenter (0 ms total) 3: 3: [----------] 7 tests from ThreeCenter 3: [ RUN ] ThreeCenter.ListedForcesG96AngleTest 3: [ OK ] ThreeCenter.ListedForcesG96AngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesHarmonicAngleTest 3: [ OK ] ThreeCenter.ListedForcesHarmonicAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesLinearAngleTest 3: [ OK ] ThreeCenter.ListedForcesLinearAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesCrossBondBondTest 3: [ OK ] ThreeCenter.ListedForcesCrossBondBondTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesCrossBondAngleTest 3: [ OK ] ThreeCenter.ListedForcesCrossBondAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesQuarticAngleTest 3: [ OK ] ThreeCenter.ListedForcesQuarticAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesRestrictedAngleTest 3: [ OK ] ThreeCenter.ListedForcesRestrictedAngleTest (0 ms) 3: [----------] 7 tests from ThreeCenter (0 ms total) 3: 3: [----------] 5 tests from TwoCenter 3: [ RUN ] TwoCenter.ListedForcesHarmonicBondTest 3: [ OK ] TwoCenter.ListedForcesHarmonicBondTest (0 ms) 3: [ RUN ] TwoCenter.ListedForcesG96BondTest 3: [ OK ] TwoCenter.ListedForcesG96BondTest (0 ms) 3: [ RUN ] TwoCenter.ListedForcesCubicBondTest 3: [ OK ] TwoCenter.ListedForcesCubicBondTest (0 ms) 3: [ RUN ] TwoCenter.ListedForcesMorseBondTest 3: [ OK ] TwoCenter.ListedForcesMorseBondTest (0 ms) 3: [ RUN ] TwoCenter.ListedForcesFeneBondTest 3: [ OK ] TwoCenter.ListedForcesFeneBondTest (0 ms) 3: [----------] 5 tests from TwoCenter (0 ms total) 3: 3: [----------] 5 tests from ListedExampleData 3: [ RUN ] ListedExampleData.ComputeHarmonicBondForces 3: [ OK ] ListedExampleData.ComputeHarmonicBondForces (0 ms) 3: [ RUN ] ListedExampleData.ComputeHarmonicBondEnergies 3: [ OK ] ListedExampleData.ComputeHarmonicBondEnergies (0 ms) 3: [ RUN ] ListedExampleData.ComputeHarmonicAngleForces 3: [ OK ] ListedExampleData.ComputeHarmonicAngleForces (0 ms) 3: [ RUN ] ListedExampleData.CanReduceForces 3: [ OK ] ListedExampleData.CanReduceForces (0 ms) 3: [ RUN ] ListedExampleData.CanReduceEnergies 3: [ OK ] ListedExampleData.CanReduceEnergies (0 ms) 3: [----------] 5 tests from ListedExampleData (0 ms total) 3: 3: [----------] 1 test from LinearChainDataFixture 3: [ RUN ] LinearChainDataFixture.Multithreading 3: [ OK ] LinearChainDataFixture.Multithreading (0 ms) 3: [----------] 1 test from LinearChainDataFixture (0 ms total) 3: 3: [----------] 2 tests from ListedShims 3: [ RUN ] ListedShims.ParameterConversion 3: [ OK ] ListedShims.ParameterConversion (0 ms) 3: [ RUN ] ListedShims.GmxToNblibConversion 3: [ OK ] ListedShims.GmxToNblibConversion (0 ms) 3: [----------] 2 tests from ListedShims (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/0, where TypeParam = nblib::TwoParameterInteraction 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/0.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/0.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/0 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/1, where TypeParam = nblib::G96BondType 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/1.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/1.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/1 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/2, where TypeParam = nblib::CubicBondType 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/2.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/2.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/2 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/3, where TypeParam = nblib::MorseBondType 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/3.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/3.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/3 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/4, where TypeParam = nblib::TwoParameterInteraction 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/4.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/4.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/4 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/5, where TypeParam = nblib::AngleInteractionType 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/5.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/5.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/5 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/6, where TypeParam = nblib::CosineParamAngle 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/6.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/6.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/6 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/7, where TypeParam = nblib::CosineParamAngle 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/7.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/7.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/7 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/8, where TypeParam = nblib::TwoParameterInteraction 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/8.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/8.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/8 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/9, where TypeParam = nblib::QuarticAngle 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/9.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/9.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/9 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/10, where TypeParam = nblib::CrossBondBond 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/10.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/10.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/10 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/11, where TypeParam = nblib::CrossBondAngle 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/11.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/11.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/11 (0 ms total) 3: 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/12, where TypeParam = nblib::ProperDihedral 3: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/12.SameForcesOnBoth 3: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/12.SameForcesOnBoth (0 ms) 3: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/12 (0 ms total) 3: 3: [----------] 1 test from ListedTransformations 3: [ RUN ] ListedTransformations.SortInteractionIndices 3: [ OK ] ListedTransformations.SortInteractionIndices (0 ms) 3: [----------] 1 test from ListedTransformations (0 ms total) 3: 3: [----------] Global test environment tear-down 3: [==========] 44 tests from 22 test suites ran. (18 ms total) 3: [ PASSED ] 44 tests. 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.03 sec test 4 Start 4: NbLibSamplesTestArgon 4: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/argon-forces-integration 4: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples 4: Test timeout computed to be: 1500 4: initial forces on particle 0: x 0.000000 y 0.000000 z 0.000000 4: final forces on particle 0: x -0.412988 y -1.098243 z -0.113189 4: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 4: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 4/92 Test #4: NbLibSamplesTestArgon ..................... Passed 0.01 sec test 5 Start 5: NbLibSamplesTestMethaneWater 5: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/methane-water-integration 5: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples 5: Test timeout computed to be: 1500 5: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 5: final position of particle 9: x 77.358372 y 5.325207 z -80.600064 5/92 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.01 sec test 6 Start 6: NbLibUtilTests 6: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/nblib-util-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/NbLibUtilTests.xml" 6: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests 6: Test timeout computed to be: 30 6: [==========] Running 16 tests from 2 test suites. 6: [----------] Global test environment set-up. 6: [----------] 6 tests from NBlibTest 6: [ RUN ] NBlibTest.isRealValued 6: [ OK ] NBlibTest.isRealValued (0 ms) 6: [ RUN ] NBlibTest.checkNumericValuesHasNan 6: [ OK ] NBlibTest.checkNumericValuesHasNan (0 ms) 6: [ RUN ] NBlibTest.checkNumericValuesHasInf 6: [ OK ] NBlibTest.checkNumericValuesHasInf (0 ms) 6: [ RUN ] NBlibTest.GeneratedVelocitiesAreCorrect 6: Velocities were taken from a Maxwell distribution at 300 K 6: [ OK ] NBlibTest.GeneratedVelocitiesAreCorrect (0 ms) 6: [ RUN ] NBlibTest.generateVelocitySize 6: Velocities were taken from a Maxwell distribution at 300 K 6: [ OK ] NBlibTest.generateVelocitySize (0 ms) 6: [ RUN ] NBlibTest.generateVelocityCheckNumbers 6: Velocities were taken from a Maxwell distribution at 300 K 6: [ OK ] NBlibTest.generateVelocityCheckNumbers (0 ms) 6: [----------] 6 tests from NBlibTest (0 ms total) 6: 6: [----------] 10 tests from NblibTraitsUtils 6: [ RUN ] NblibTraitsUtils.FuseTwo 6: [ OK ] NblibTraitsUtils.FuseTwo (0 ms) 6: [ RUN ] NblibTraitsUtils.Fuse 6: [ OK ] NblibTraitsUtils.Fuse (0 ms) 6: [ RUN ] NblibTraitsUtils.Repeat 6: [ OK ] NblibTraitsUtils.Repeat (0 ms) 6: [ RUN ] NblibTraitsUtils.FindIndexTuple1 6: [ OK ] NblibTraitsUtils.FindIndexTuple1 (0 ms) 6: [ RUN ] NblibTraitsUtils.FindIndexTuple2 6: [ OK ] NblibTraitsUtils.FindIndexTuple2 (0 ms) 6: [ RUN ] NblibTraitsUtils.FindIndexTypeList1 6: [ OK ] NblibTraitsUtils.FindIndexTypeList1 (0 ms) 6: [ RUN ] NblibTraitsUtils.FindIndexTypeList2 6: [ OK ] NblibTraitsUtils.FindIndexTypeList2 (0 ms) 6: [ RUN ] NblibTraitsUtils.Contains 6: [ OK ] NblibTraitsUtils.Contains (0 ms) 6: [ RUN ] NblibTraitsUtils.FindIndexTupleRepeated 6: [ OK ] NblibTraitsUtils.FindIndexTupleRepeated (0 ms) 6: [ RUN ] NblibTraitsUtils.FindIndexTypeListRepeated 6: [ OK ] NblibTraitsUtils.FindIndexTypeListRepeated (0 ms) 6: [----------] 10 tests from NblibTraitsUtils (0 ms total) 6: 6: [----------] Global test environment tear-down 6: [==========] 16 tests from 2 test suites ran. (0 ms total) 6: [ PASSED ] 16 tests. 6/92 Test #6: NbLibUtilTests ............................ Passed 0.01 sec test 7 Start 7: NbLibSetupTests 7: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/nblib-setup-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/NbLibSetupTests.xml" 7: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests 7: Test timeout computed to be: 600 7: [==========] Running 57 tests from 3 test suites. 7: [----------] Global test environment set-up. 7: [----------] 41 tests from NBlibTest 7: [ RUN ] NBlibTest.CubicBoxCannotHaveNaN 7: [ OK ] NBlibTest.CubicBoxCannotHaveNaN (0 ms) 7: [ RUN ] NBlibTest.CubicBoxCannotHaveInf 7: [ OK ] NBlibTest.CubicBoxCannotHaveInf (0 ms) 7: [ RUN ] NBlibTest.RectangularBoxCannotHaveNaN 7: [ OK ] NBlibTest.RectangularBoxCannotHaveNaN (0 ms) 7: [ RUN ] NBlibTest.RectangularBoxCannotHaveInf 7: [ OK ] NBlibTest.RectangularBoxCannotHaveInf (0 ms) 7: [ RUN ] NBlibTest.CubicBoxWorks 7: [ OK ] NBlibTest.CubicBoxWorks (0 ms) 7: [ RUN ] NBlibTest.BoxEqual 7: [ OK ] NBlibTest.BoxEqual (0 ms) 7: [ RUN ] NBlibTest.NonBondedForceParamsCorrect 7: [ OK ] NBlibTest.NonBondedForceParamsCorrect (0 ms) 7: [ RUN ] NBlibTest.CanMergeInteractions 7: [ OK ] NBlibTest.CanMergeInteractions (0 ms) 7: [ RUN ] NBlibTest.ParticleTypeNameCanBeConstructed 7: [ OK ] NBlibTest.ParticleTypeNameCanBeConstructed (0 ms) 7: [ RUN ] NBlibTest.ParticleTypeMassCanBeConstructed 7: [ OK ] NBlibTest.ParticleTypeMassCanBeConstructed (0 ms) 7: [ RUN ] NBlibTest.PbcHolderWorks 7: [ OK ] NBlibTest.PbcHolderWorks (0 ms) 7: [ RUN ] NBlibTest.CanConstructMoleculeWithoutChargeOrResidueName 7: [ OK ] NBlibTest.CanConstructMoleculeWithoutChargeOrResidueName (0 ms) 7: [ RUN ] NBlibTest.CanConstructMoleculeWithChargeWithoutResidueName 7: [ OK ] NBlibTest.CanConstructMoleculeWithChargeWithoutResidueName (0 ms) 7: [ RUN ] NBlibTest.CanConstructMoleculeWithoutChargeWithResidueName 7: [ OK ] NBlibTest.CanConstructMoleculeWithoutChargeWithResidueName (0 ms) 7: [ RUN ] NBlibTest.CanConstructMoleculeWithChargeWithResidueName 7: [ OK ] NBlibTest.CanConstructMoleculeWithChargeWithResidueName (0 ms) 7: [ RUN ] NBlibTest.CanGetNumParticlesInMolecule 7: [ OK ] NBlibTest.CanGetNumParticlesInMolecule (0 ms) 7: [ RUN ] NBlibTest.CanConstructExclusionListFromNames 7: [ OK ] NBlibTest.CanConstructExclusionListFromNames (0 ms) 7: [ RUN ] NBlibTest.CanConstructExclusionListFromNamesAndIndicesMixed 7: [ OK ] NBlibTest.CanConstructExclusionListFromNamesAndIndicesMixed (0 ms) 7: [ RUN ] NBlibTest.AtWorks 7: [ OK ] NBlibTest.AtWorks (0 ms) 7: [ RUN ] NBlibTest.AtThrows 7: [ OK ] NBlibTest.AtThrows (0 ms) 7: [ RUN ] NBlibTest.MoleculeThrowsSameParticleTypeNameDifferentMass 7: [ OK ] NBlibTest.MoleculeThrowsSameParticleTypeNameDifferentMass (0 ms) 7: [ RUN ] NBlibTest.MoleculeDontThrowsSameParticleTypeNameDifferentMass 7: [ OK ] NBlibTest.MoleculeDontThrowsSameParticleTypeNameDifferentMass (0 ms) 7: [ RUN ] NBlibTest.MoleculeNoThrowsSameParticleTypeName 7: [ OK ] NBlibTest.MoleculeNoThrowsSameParticleTypeName (0 ms) 7: [ RUN ] NBlibTest.CanAddInteractions 7: [ OK ] NBlibTest.CanAddInteractions (0 ms) 7: [ RUN ] NBlibTest.CanAddUreyBradley 7: [ OK ] NBlibTest.CanAddUreyBradley (0 ms) 7: [ RUN ] NBlibTest.TopologyHasNumParticles 7: [ OK ] NBlibTest.TopologyHasNumParticles (0 ms) 7: [ RUN ] NBlibTest.TopologyHasCharges 7: [ OK ] NBlibTest.TopologyHasCharges (0 ms) 7: [ RUN ] NBlibTest.TopologyHasMasses 7: [ OK ] NBlibTest.TopologyHasMasses (0 ms) 7: [ RUN ] NBlibTest.TopologyHasParticleTypes 7: [ OK ] NBlibTest.TopologyHasParticleTypes (0 ms) 7: [ RUN ] NBlibTest.TopologyHasParticleTypeIds 7: [ OK ] NBlibTest.TopologyHasParticleTypeIds (0 ms) 7: [ RUN ] NBlibTest.TopologyThrowsIdenticalParticleType 7: [ OK ] NBlibTest.TopologyThrowsIdenticalParticleType (0 ms) 7: [ RUN ] NBlibTest.TopologyHasExclusions 7: [ OK ] NBlibTest.TopologyHasExclusions (0 ms) 7: [ RUN ] NBlibTest.TopologyHasSequencing 7: [ OK ] NBlibTest.TopologyHasSequencing (0 ms) 7: [ RUN ] NBlibTest.TopologyCanAggregateBonds 7: [ OK ] NBlibTest.TopologyCanAggregateBonds (0 ms) 7: [ RUN ] NBlibTest.TopologyCanSequencePairIDs 7: [ OK ] NBlibTest.TopologyCanSequencePairIDs (0 ms) 7: [ RUN ] NBlibTest.TopologySequenceIdThrows 7: No particle O-Atom in residue SOL in molecule SOL found 7: [ OK ] NBlibTest.TopologySequenceIdThrows (0 ms) 7: [ RUN ] NBlibTest.TopologyCanEliminateDuplicateBonds 7: [ OK ] NBlibTest.TopologyCanEliminateDuplicateBonds (0 ms) 7: [ RUN ] NBlibTest.TopologyListedInteractions 7: [ OK ] NBlibTest.TopologyListedInteractions (0 ms) 7: [ RUN ] NBlibTest.TopologyListedInteractionsMultipleTypes 7: [ OK ] NBlibTest.TopologyListedInteractionsMultipleTypes (0 ms) 7: [ RUN ] NBlibTest.TopologyInvalidParticleInInteractionThrows 7: No particle Iron in residue SOL in molecule SOL found 7: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 7: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 7: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) 7: [----------] 41 tests from NBlibTest (2 ms total) 7: 7: [----------] 15 tests from NbnxmSetupTest 7: [ RUN ] NbnxmSetupTest.findNumEnergyGroups 7: [ OK ] NbnxmSetupTest.findNumEnergyGroups (0 ms) 7: [ RUN ] NbnxmSetupTest.canTranslateBenchmarkEnumAuto 7: [ OK ] NbnxmSetupTest.canTranslateBenchmarkEnumAuto (0 ms) 7: [ RUN ] NbnxmSetupTest.canTranslateBenchmarkEnumNo 7: [ OK ] NbnxmSetupTest.canTranslateBenchmarkEnumNo (0 ms) 7: [ RUN ] NbnxmSetupTest.canTranslateBenchmarkEnum2XM 7: [ OK ] NbnxmSetupTest.canTranslateBenchmarkEnum2XM (0 ms) 7: [ RUN ] NbnxmSetupTest.canTranslateBenchmarkEnum4XM 7: [ OK ] NbnxmSetupTest.canTranslateBenchmarkEnum4XM (0 ms) 7: [ RUN ] NbnxmSetupTest.CheckKernelSetupThrowsAuto 7: [ OK ] NbnxmSetupTest.CheckKernelSetupThrowsAuto (0 ms) 7: [ RUN ] NbnxmSetupTest.CheckKernelSetupThrowsCount 7: [ OK ] NbnxmSetupTest.CheckKernelSetupThrowsCount (0 ms) 7: [ RUN ] NbnxmSetupTest.canCreateKernelSetupPlain 7: [ OK ] NbnxmSetupTest.canCreateKernelSetupPlain (0 ms) 7: [ RUN ] NbnxmSetupTest.canCreateParticleInfoAllVdv 7: [ OK ] NbnxmSetupTest.canCreateParticleInfoAllVdv (0 ms) 7: [ RUN ] NbnxmSetupTest.ewaldCoeffWorks 7: [ OK ] NbnxmSetupTest.ewaldCoeffWorks (0 ms) 7: [ RUN ] NbnxmSetupTest.updateForcerecWorks 7: [ OK ] NbnxmSetupTest.updateForcerecWorks (0 ms) 7: [ RUN ] NbnxmSetupTest.canCheckKernelSetup 7: [ OK ] NbnxmSetupTest.canCheckKernelSetup (0 ms) 7: [ RUN ] NbnxmSetupTest.cannotCreateKernelSetupCPU2XM 7: [ OK ] NbnxmSetupTest.cannotCreateKernelSetupCPU2XM (0 ms) 7: [ RUN ] NbnxmSetupTest.cannotCreateKernelSetupCPU4XM 7: [ OK ] NbnxmSetupTest.cannotCreateKernelSetupCPU4XM (0 ms) 7: [ RUN ] NbnxmSetupTest.CanCreateNbnxmCPU 7: [ OK ] NbnxmSetupTest.CanCreateNbnxmCPU (0 ms) 7: [----------] 15 tests from NbnxmSetupTest (0 ms total) 7: 7: [----------] 1 test from VirialsTest 7: [ RUN ] VirialsTest.computeVirialTensorWorks 7: [ OK ] VirialsTest.computeVirialTensorWorks (0 ms) 7: [----------] 1 test from VirialsTest (0 ms total) 7: 7: [----------] Global test environment tear-down 7: [==========] 57 tests from 3 test suites ran. (3 ms total) 7: [ PASSED ] 57 tests. 7/92 Test #7: NbLibSetupTests ........................... Passed 0.04 sec test 8 Start 8: NbLibTprTests 8: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/nblib-tpr-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/NbLibTprTests.xml" 8: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests 8: Test timeout computed to be: 30 8: [==========] Running 4 tests from 1 test suite. 8: [----------] Global test environment set-up. 8: [----------] 4 tests from TprReaderTest 8: [ RUN ] TprReaderTest.SimDBTprIsCreated 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_SimDBTprIsCreated_input.mdp]: 8: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 8: that with the Verlet scheme, nstlist has no effect on the accuracy of 8: your simulation. 8: 8: 8: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_SimDBTprIsCreated_input.mdp]: 8: Setting nstcalcenergy (100) equal to nstenergy (4) 8: 8: Number of degrees of freedom in T-Coupling group System is 33.00 8: 8: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_SimDBTprIsCreated_input.mdp]: 8: NVE simulation: will use the initial temperature of 68.810 K for 8: determining the Verlet buffer size 8: 8: 8: There were 3 NOTEs 8: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_SimDBTprIsCreated.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 8: Generated 1 of the 1 non-bonded parameter combinations 8: 8: Excluding 1 bonded neighbours molecule type 'Argon' 8: 8: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 8: 8: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 8: 8: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 8: 8: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 8: 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data 8: [ OK ] TprReaderTest.SimDBTprIsCreated (10 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: 8: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 8: that with the Verlet scheme, nstlist has no effect on the accuracy of 8: your simulation. 8: 8: 8: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: 8: Setting nstcalcenergy (100) equal to nstenergy (4) 8: 8: Generating 1-4 interactions: fudge = 0.5 8: Number of degrees of freedom in T-Coupling group System is 9.00 8: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 8: 8: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: 8: NVE simulation: will use the initial temperature of 2573.591 K for 8: determining the Verlet buffer size 8: 8: 8: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: 8: You are using a plain Coulomb cut-off, which might produce artifacts. 8: You might want to consider using PME electrostatics. 8: 8: 8: 8: There were 4 NOTEs 8: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 8: Generated 3 of the 3 non-bonded parameter combinations 8: 8: Generated 3 of the 3 1-4 parameter combinations 8: 8: Excluding 2 bonded neighbours molecule type 'SOL' 8: 8: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 8: 8: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 8: 8: Calculated rlist for 1x1 atom pair-list as 0.906 nm, buffer size 0.206 nm 8: 8: Set rlist, assuming 4x4 atom pair-list, to 0.892 nm, buffer size 0.192 nm 8: 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data 8: [ OK ] TprReaderTest.Spc2Reads (7 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: 8: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 8: that with the Verlet scheme, nstlist has no effect on the accuracy of 8: your simulation. 8: 8: 8: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: 8: Setting nstcalcenergy (100) equal to nstenergy (4) 8: 8: Number of degrees of freedom in T-Coupling group System is 33.00 8: 8: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: 8: NVE simulation: will use the initial temperature of 68.810 K for 8: determining the Verlet buffer size 8: 8: 8: There were 3 NOTEs 8: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 8: Generated 1 of the 1 non-bonded parameter combinations 8: 8: Excluding 1 bonded neighbours molecule type 'Argon' 8: 8: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 8: 8: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 8: 8: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 8: 8: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 8: 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data 8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (7 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: 8: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 8: that with the Verlet scheme, nstlist has no effect on the accuracy of 8: your simulation. 8: 8: 8: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: 8: Setting nstcalcenergy (100) equal to nstenergy (4) 8: 8: Number of degrees of freedom in T-Coupling group System is 33.00 8: 8: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: 8: NVE simulation: will use the initial temperature of 68.810 K for 8: determining the Verlet buffer size 8: 8: 8: There were 3 NOTEs 8: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 8: Generated 1 of the 1 non-bonded parameter combinations 8: 8: Excluding 1 bonded neighbours molecule type 'Argon' 8: 8: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 8: 8: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 8: 8: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 8: 8: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 8: 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data 8: [ OK ] TprReaderTest.FCfromTprDataWorks (5 ms) 8: [----------] 4 tests from TprReaderTest (30 ms total) 8: 8: [----------] Global test environment tear-down 8: [==========] 4 tests from 1 test suite ran. (59 ms total) 8: [ PASSED ] 4 tests. 8/92 Test #8: NbLibTprTests ............................. Passed 0.07 sec test 9 Start 9: NbLibIntegrationTests 9: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/nblib-integration-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/NbLibIntegrationTests.xml" 9: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests 9: Test timeout computed to be: 600 9: [==========] Running 20 tests from 1 test suite. 9: [----------] Global test environment set-up. 9: [----------] 20 tests from NBlibTest 9: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute 9: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) 9: [ RUN ] NBlibTest.ArgonVirialsAreCorrect 9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 9: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect 9: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.SpcMethanolEnergiesAreCorrect 9: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.SpcMethanolForcesAreCorrect 9: [ OK ] NBlibTest.SpcMethanolForcesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.ExpectedNumberOfForces 9: [ OK ] NBlibTest.ExpectedNumberOfForces (0 ms) 9: [ RUN ] NBlibTest.CanIntegrateSystem 9: [ OK ] NBlibTest.CanIntegrateSystem (0 ms) 9: [ RUN ] NBlibTest.UpdateChangesForces 9: [ OK ] NBlibTest.UpdateChangesForces (0 ms) 9: [ RUN ] NBlibTest.ArgonOplsaForcesAreCorrect 9: [ OK ] NBlibTest.ArgonOplsaForcesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.ArgonGromos43A1ForcesAreCorrect 9: [ OK ] NBlibTest.ArgonGromos43A1ForcesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.CanConstructSimulationState 9: [ OK ] NBlibTest.CanConstructSimulationState (0 ms) 9: [ RUN ] NBlibTest.SimulationStateThrowsCoordinateNAN 9: [ OK ] NBlibTest.SimulationStateThrowsCoordinateNAN (0 ms) 9: [ RUN ] NBlibTest.SimulationStateThrowsCoordinateINF 9: [ OK ] NBlibTest.SimulationStateThrowsCoordinateINF (0 ms) 9: [ RUN ] NBlibTest.SimulationStateThrowsVelocityNAN 9: [ OK ] NBlibTest.SimulationStateThrowsVelocityNAN (0 ms) 9: [ RUN ] NBlibTest.SimulationStateThrowsVelocityINF 9: [ OK ] NBlibTest.SimulationStateThrowsVelocityINF (0 ms) 9: [ RUN ] NBlibTest.SimulationStateCanMove 9: [ OK ] NBlibTest.SimulationStateCanMove (0 ms) 9: [ RUN ] NBlibTest.SimulationStateCanAssign 9: [ OK ] NBlibTest.SimulationStateCanAssign (0 ms) 9: [ RUN ] NBlibTest.SimulationStateHasBox 9: [ OK ] NBlibTest.SimulationStateHasBox (0 ms) 9: [ RUN ] NBlibTest.SimulationStateHasCorrectCoordinates 9: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 9: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 9: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) 9: [----------] 20 tests from NBlibTest (5 ms total) 9: 9: [----------] Global test environment tear-down 9: [==========] 20 tests from 1 test suite ran. (5 ms total) 9: [ PASSED ] 20 tests. 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.02 sec test 10 Start 10: NbLibIntegratorTests 10: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/nblib-integrator-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/NbLibIntegratorTests.xml" 10: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests 10: Test timeout computed to be: 600 10: [==========] Running 1 test from 1 test suite. 10: [----------] Global test environment set-up. 10: [----------] 1 test from NBlibTest 10: [ RUN ] NBlibTest.IntegratorWorks 10: [ OK ] NBlibTest.IntegratorWorks (0 ms) 10: [----------] 1 test from NBlibTest (0 ms total) 10: 10: [----------] Global test environment tear-down 10: [==========] 1 test from 1 test suite ran. (0 ms total) 10: [ PASSED ] 1 test. 10/92 Test #10: NbLibIntegratorTests ...................... Passed 0.01 sec test 11 Start 11: TestUtilsUnitTests 11: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/testutils-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/TestUtilsUnitTests.xml" 11: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests 11: Test timeout computed to be: 30 11: [==========] Running 75 tests from 7 test suites. 11: [----------] Global test environment set-up. 11: [----------] 10 tests from InteractiveTestHelperTest 11: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession 11: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (0 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 11: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput 11: [ OK ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput 11: [ OK ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsIncorrectOutput 11: [ OK ] InteractiveTestHelperTest.DetectsIncorrectOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsMissingOutput 11: [ OK ] InteractiveTestHelperTest.DetectsMissingOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsMissingFinalOutput 11: [ OK ] InteractiveTestHelperTest.DetectsMissingFinalOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraOutput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsMissingInput 11: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) 11: [----------] 10 tests from InteractiveTestHelperTest (3 ms total) 11: 11: [----------] 10 tests from NameOfTestFromTupleTest 11: [ RUN ] NameOfTestFromTupleTest.WorksWithEmptyTuple 11: [ OK ] NameOfTestFromTupleTest.WorksWithEmptyTuple (0 ms) 11: [ RUN ] NameOfTestFromTupleTest.WorksWithFormatFunction 11: [ OK ] NameOfTestFromTupleTest.WorksWithFormatFunction (0 ms) 11: [ RUN ] NameOfTestFromTupleTest.WorksWithFormatFunctionOfEnumVariable 11: [ OK ] NameOfTestFromTupleTest.WorksWithFormatFunctionOfEnumVariable (0 ms) 11: [ RUN ] NameOfTestFromTupleTest.RejectsNullptrFormatFunction 11: [ OK ] NameOfTestFromTupleTest.RejectsNullptrFormatFunction (0 ms) 11: [ RUN ] NameOfTestFromTupleTest.WorksWithFormatLambda 11: [ OK ] NameOfTestFromTupleTest.WorksWithFormatLambda (0 ms) 11: [ RUN ] NameOfTestFromTupleTest.WorksWithUseStringFormat 11: [ OK ] NameOfTestFromTupleTest.WorksWithUseStringFormat (0 ms) 11: [ RUN ] NameOfTestFromTupleTest.WorksWithPrefixFormatter 11: [ OK ] NameOfTestFromTupleTest.WorksWithPrefixFormatter (0 ms) 11: [ RUN ] NameOfTestFromTupleTest.WorksWithFormatFunctor 11: [ OK ] NameOfTestFromTupleTest.WorksWithFormatFunctor (0 ms) 11: [ RUN ] NameOfTestFromTupleTest.WorksWithFormatFromEnumerationArray 11: [ OK ] NameOfTestFromTupleTest.WorksWithFormatFromEnumerationArray (0 ms) 11: [ RUN ] NameOfTestFromTupleTest.WorksWithMixtureOfFormatters 11: [ OK ] NameOfTestFromTupleTest.WorksWithMixtureOfFormatters (0 ms) 11: [----------] 10 tests from NameOfTestFromTupleTest (0 ms total) 11: 11: [----------] 3 tests from RefDataFilenameMakerTest 11: [ RUN ] RefDataFilenameMakerTest.WorksWithFormatFunction 11: [ OK ] RefDataFilenameMakerTest.WorksWithFormatFunction (0 ms) 11: [ RUN ] RefDataFilenameMakerTest.WorksWithMixtureOfFormatters 11: [ OK ] RefDataFilenameMakerTest.WorksWithMixtureOfFormatters (0 ms) 11: [ RUN ] RefDataFilenameMakerTest.WorksWithToEmpty 11: [ OK ] RefDataFilenameMakerTest.WorksWithToEmpty (0 ms) 11: [----------] 3 tests from RefDataFilenameMakerTest (0 ms total) 11: 11: [----------] 37 tests from ReferenceDataTest 11: [ RUN ] ReferenceDataTest.HandlesSimpleData 11: [ OK ] ReferenceDataTest.HandlesSimpleData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesFloatingPointData 11: [ OK ] ReferenceDataTest.HandlesFloatingPointData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesPresenceChecks 11: [ OK ] ReferenceDataTest.HandlesPresenceChecks (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesStringBlockData 11: [ OK ] ReferenceDataTest.HandlesStringBlockData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesVectorData 11: [ OK ] ReferenceDataTest.HandlesVectorData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesSequenceData 11: [ OK ] ReferenceDataTest.HandlesSequenceData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesSequenceOfCustomData 11: [ OK ] ReferenceDataTest.HandlesSequenceOfCustomData (0 ms) 11: [ RUN ] ReferenceDataTest.CheckSequenceArrayRef 11: [ OK ] ReferenceDataTest.CheckSequenceArrayRef (0 ms) 11: [ RUN ] ReferenceDataTest.CheckSequenceArrayRefHandlesIncorrectData 11: [ OK ] ReferenceDataTest.CheckSequenceArrayRefHandlesIncorrectData (0 ms) 11: [ RUN ] ReferenceDataTest.CheckSequenceArrayRefHandlesSequenceOfCustomData 11: [ OK ] ReferenceDataTest.CheckSequenceArrayRefHandlesSequenceOfCustomData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesIncorrectData 11: [ OK ] ReferenceDataTest.HandlesIncorrectData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesIncorrectDataType 11: [ OK ] ReferenceDataTest.HandlesIncorrectDataType (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesMissingData 11: [ OK ] ReferenceDataTest.HandlesMissingData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUncheckedData 11: [ OK ] ReferenceDataTest.HandlesUncheckedData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInSequence 11: [ OK ] ReferenceDataTest.HandlesUncheckedDataInSequence (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInCompound 11: [ OK ] ReferenceDataTest.HandlesUncheckedDataInCompound (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesAnys 11: [ OK ] ReferenceDataTest.HandlesAnys (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesKeyValueTree 11: [ OK ] ReferenceDataTest.HandlesKeyValueTree (5 ms) 11: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeExtraKey 11: [ OK ] ReferenceDataTest.HandlesKeyValueTreeExtraKey (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeMissingKey 11: [ OK ] ReferenceDataTest.HandlesKeyValueTreeMissingKey (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectValue 11: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectValue (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectType 11: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectType (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesMissingReferenceDataFile 11: [ OK ] ReferenceDataTest.HandlesMissingReferenceDataFile (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesSpecialCharactersInStrings 11: [ OK ] ReferenceDataTest.HandlesSpecialCharactersInStrings (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace 11: [ OK ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesEmptyStrings 11: [ OK ] ReferenceDataTest.HandlesEmptyStrings (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock 11: [ OK ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesSequenceItemIndices 11: [ OK ] ReferenceDataTest.HandlesSequenceItemIndices (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData 11: [ OK ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData (6 ms) 11: [ RUN ] ReferenceDataTest.HandlesMultipleNullIds 11: [ OK ] ReferenceDataTest.HandlesMultipleNullIds (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesMultipleComparisonsAgainstNullIds 11: [ OK ] ReferenceDataTest.HandlesMultipleComparisonsAgainstNullIds (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesReadingValues 11: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (1 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) 11: [----------] 37 tests from ReferenceDataTest (20 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues 11: [ OK ] FloatingPointDifferenceTest.HandlesEqualValues (0 ms) 11: [ RUN ] FloatingPointDifferenceTest.HandlesFloatValues 11: [ OK ] FloatingPointDifferenceTest.HandlesFloatValues (0 ms) 11: [ RUN ] FloatingPointDifferenceTest.HandlesZerosOfDifferentSign 11: [ OK ] FloatingPointDifferenceTest.HandlesZerosOfDifferentSign (0 ms) 11: [ RUN ] FloatingPointDifferenceTest.HandlesSignComparisonWithZero 11: [ OK ] FloatingPointDifferenceTest.HandlesSignComparisonWithZero (0 ms) 11: [ RUN ] FloatingPointDifferenceTest.HandlesUlpDifferences 11: [ OK ] FloatingPointDifferenceTest.HandlesUlpDifferences (0 ms) 11: [ RUN ] FloatingPointDifferenceTest.HandlesUlpDifferenceAcrossZero 11: [ OK ] FloatingPointDifferenceTest.HandlesUlpDifferenceAcrossZero (0 ms) 11: [ RUN ] FloatingPointDifferenceTest.HandlesNaN 11: [ OK ] FloatingPointDifferenceTest.HandlesNaN (0 ms) 11: [----------] 7 tests from FloatingPointDifferenceTest (0 ms total) 11: 11: [----------] 4 tests from FloatingPointToleranceTest 11: [ RUN ] FloatingPointToleranceTest.UlpTolerance 11: [ OK ] FloatingPointToleranceTest.UlpTolerance (0 ms) 11: [ RUN ] FloatingPointToleranceTest.RelativeToleranceAsFloatingPoint 11: [ OK ] FloatingPointToleranceTest.RelativeToleranceAsFloatingPoint (0 ms) 11: [ RUN ] FloatingPointToleranceTest.RelativeToleranceAsUlp 11: [ OK ] FloatingPointToleranceTest.RelativeToleranceAsUlp (0 ms) 11: [ RUN ] FloatingPointToleranceTest.DefaultFloatTolerance 11: [ OK ] FloatingPointToleranceTest.DefaultFloatTolerance (0 ms) 11: [----------] 4 tests from FloatingPointToleranceTest (0 ms total) 11: 11: [----------] 4 tests from XvgTests 11: [ RUN ] XvgTests.CreateFile 11: [ OK ] XvgTests.CreateFile (0 ms) 11: [ RUN ] XvgTests.CheckMissing 11: [ OK ] XvgTests.CheckMissing (0 ms) 11: [ RUN ] XvgTests.CheckExtra 11: [ OK ] XvgTests.CheckExtra (0 ms) 11: [ RUN ] XvgTests.ReadIncorrect 11: [ OK ] XvgTests.ReadIncorrect (0 ms) 11: [----------] 4 tests from XvgTests (2 ms total) 11: 11: [----------] Global test environment tear-down 11: [==========] 75 tests from 7 test suites ran. (26 ms total) 11: [ PASSED ] 75 tests. 11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.04 sec test 12 Start 12: TestUtilsMpiUnitTests 12: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/testutils-mpi-test "-ntmpi" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/TestUtilsMpiUnitTests.xml" 12: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests 12: Test timeout computed to be: 30 12: [==========] Running 1 test from 1 test suite. 12: [----------] Global test environment set-up. 12: [----------] 1 test from MpiSelfTest 12: [ RUN ] MpiSelfTest.Runs 12: [ OK ] MpiSelfTest.Runs (0 ms) 12: [----------] 1 test from MpiSelfTest (0 ms total) 12: 12: [----------] Global test environment tear-down 12: [==========] 1 test from 1 test suite ran. (0 ms total) 12: [ PASSED ] 1 test. 12/92 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.01 sec test 13 Start 13: UtilityUnitTests 13: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/utility-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/UtilityUnitTests.xml" 13: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests 13: Test timeout computed to be: 30 13: [==========] Running 420 tests from 65 test suites. 13: [----------] Global test environment set-up. 13: [----------] 6 tests from AllocatorTest/0, where TypeParam = gmx::Allocator 13: [ RUN ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment 13: [ OK ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment 13: [ OK ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment 13: [ OK ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/0.Move 13: [ OK ] AllocatorTest/0.Move (0 ms) 13: [ RUN ] AllocatorTest/0.StatelessAllocatorUsesNoMemory 13: [ OK ] AllocatorTest/0.StatelessAllocatorUsesNoMemory (0 ms) 13: [ RUN ] AllocatorTest/0.Comparison 13: [ OK ] AllocatorTest/0.Comparison (0 ms) 13: [----------] 6 tests from AllocatorTest/0 (0 ms total) 13: 13: [----------] 6 tests from AllocatorTest/1, where TypeParam = gmx::Allocator 13: [ RUN ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment 13: [ OK ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment 13: [ OK ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment 13: [ OK ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/1.Move 13: [ OK ] AllocatorTest/1.Move (0 ms) 13: [ RUN ] AllocatorTest/1.StatelessAllocatorUsesNoMemory 13: [ OK ] AllocatorTest/1.StatelessAllocatorUsesNoMemory (0 ms) 13: [ RUN ] AllocatorTest/1.Comparison 13: [ OK ] AllocatorTest/1.Comparison (0 ms) 13: [----------] 6 tests from AllocatorTest/1 (0 ms total) 13: 13: [----------] 6 tests from AllocatorTest/2, where TypeParam = gmx::Allocator 13: [ RUN ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment 13: [ OK ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment 13: [ OK ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment 13: [ OK ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/2.Move 13: [ OK ] AllocatorTest/2.Move (0 ms) 13: [ RUN ] AllocatorTest/2.StatelessAllocatorUsesNoMemory 13: [ OK ] AllocatorTest/2.StatelessAllocatorUsesNoMemory (0 ms) 13: [ RUN ] AllocatorTest/2.Comparison 13: [ OK ] AllocatorTest/2.Comparison (0 ms) 13: [----------] 6 tests from AllocatorTest/2 (0 ms total) 13: 13: [----------] 6 tests from AllocatorTest/3, where TypeParam = gmx::Allocator 13: [ RUN ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment 13: [ OK ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment 13: [ OK ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment 13: [ OK ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/3.Move 13: [ OK ] AllocatorTest/3.Move (0 ms) 13: [ RUN ] AllocatorTest/3.StatelessAllocatorUsesNoMemory 13: [ OK ] AllocatorTest/3.StatelessAllocatorUsesNoMemory (0 ms) 13: [ RUN ] AllocatorTest/3.Comparison 13: [ OK ] AllocatorTest/3.Comparison (0 ms) 13: [----------] 6 tests from AllocatorTest/3 (0 ms total) 13: 13: [----------] 6 tests from AllocatorTest/4, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 13: [ RUN ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment 13: [ OK ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment 13: [ OK ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment 13: [ OK ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/4.Move 13: [ OK ] AllocatorTest/4.Move (0 ms) 13: [ RUN ] AllocatorTest/4.StatelessAllocatorUsesNoMemory 13: [ OK ] AllocatorTest/4.StatelessAllocatorUsesNoMemory (0 ms) 13: [ RUN ] AllocatorTest/4.Comparison 13: [ OK ] AllocatorTest/4.Comparison (0 ms) 13: [----------] 6 tests from AllocatorTest/4 (0 ms total) 13: 13: [----------] 6 tests from AllocatorTest/5, where TypeParam = gmx::Allocator, gmx::PageAlignedAllocationPolicy> 13: [ RUN ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment 13: [ OK ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/5.VectorAllocatesAndResizesWithAlignment 13: [ OK ] AllocatorTest/5.VectorAllocatesAndResizesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/5.VectorAllocatesAndReservesWithAlignment 13: [ OK ] AllocatorTest/5.VectorAllocatesAndReservesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/5.Move 13: [ OK ] AllocatorTest/5.Move (0 ms) 13: [ RUN ] AllocatorTest/5.StatelessAllocatorUsesNoMemory 13: [ OK ] AllocatorTest/5.StatelessAllocatorUsesNoMemory (0 ms) 13: [ RUN ] AllocatorTest/5.Comparison 13: [ OK ] AllocatorTest/5.Comparison (0 ms) 13: [----------] 6 tests from AllocatorTest/5 (0 ms total) 13: 13: [----------] 1 test from AllocatorUntypedTest 13: [ RUN ] AllocatorUntypedTest.Comparison 13: [ OK ] AllocatorUntypedTest.Comparison (0 ms) 13: [----------] 1 test from AllocatorUntypedTest (0 ms total) 13: 13: [----------] 4 tests from EmptyArrayRefTest 13: [ RUN ] EmptyArrayRefTest.IsEmpty 13: [ OK ] EmptyArrayRefTest.IsEmpty (0 ms) 13: [ RUN ] EmptyArrayRefTest.ConstructFromNullptrIsEmpty 13: [ OK ] EmptyArrayRefTest.ConstructFromNullptrIsEmpty (0 ms) 13: [ RUN ] EmptyArrayRefTest.arrayRefFromArrayIsEmptyForNullptr 13: [ OK ] EmptyArrayRefTest.arrayRefFromArrayIsEmptyForNullptr (0 ms) 13: [ RUN ] EmptyArrayRefTest.arrayRefFromArrayIsEmptyForSizeNull 13: [ OK ] EmptyArrayRefTest.arrayRefFromArrayIsEmptyForSizeNull (0 ms) 13: [----------] 4 tests from EmptyArrayRefTest (0 ms total) 13: 13: [----------] 1 test from EmptyConstArrayRefTest 13: [ RUN ] EmptyConstArrayRefTest.IsEmpty 13: [ OK ] EmptyConstArrayRefTest.IsEmpty (0 ms) 13: [----------] 1 test from EmptyConstArrayRefTest (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/0, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/0.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/0.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/0.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/0.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/0.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/0.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/0.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/0.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/0.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/0.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/0.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/0.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/0.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/0.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/0.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/0.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/0.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/0.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/0 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/1, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/1.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/1.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/1.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/1.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/1.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/1.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/1.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/1.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/1.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/1.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/1.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/1.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/1.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/1.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/1.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/1.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/1.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/1.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/1 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/2, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/2.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/2.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/2.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/2.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/2.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/2.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/2.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/2.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/2.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/2.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/2.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/2.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/2.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/2.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/2.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/2.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/2.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/2.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/2 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/3, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/3.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/3.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/3.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/3.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/3.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/3.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/3.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/3.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/3.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/3.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/3.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/3.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/3.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/3.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/3.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/3.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/3.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/3.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/3 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/4, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/4.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/4.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/4.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/4.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/4.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/4.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/4.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/4.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/4.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/4.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/4.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/4.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/4.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/4.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/4.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/4.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/4.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/4.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/4 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/5, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/5.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/5.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/5.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/5.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/5.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/5.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/5.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/5.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/5.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/5.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/5.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/5.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/5.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/5.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/5.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/5.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/5.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/5.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/5 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/6, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/6.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/6.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/6.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/6.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/6.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/6.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/6.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/6.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/6.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/6.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/6.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/6.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/6.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/6.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/6.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/6.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/6.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/6.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/6 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/7, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/7.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/7.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/7.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/7.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/7.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/7.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/7.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/7.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/7.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/7.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/7.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/7.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/7.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/7.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/7.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/7.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/7.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/7.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/7 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/8, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/8.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/8.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/8.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/8.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/8.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/8.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/8.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/8.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/8.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/8.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/8.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/8.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/8.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/8.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/8.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/8.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/8.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/8.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/8 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/9, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/9.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/9.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/9.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/9.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/9.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/9.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/9.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/9.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/9.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/9.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/9.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/9.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/9.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/9.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/9.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/9.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/9.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/9.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/9 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/10, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/10.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/10.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/10.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/10.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/10.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/10.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/10.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/10.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/10.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/10.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/10.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/10.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/10.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/10.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/10.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/10.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/10.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/10.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/10 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/11, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/11.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/11.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/11.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/11.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/11.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/11.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/11.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/11.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/11.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/11.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/11.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/11.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/11.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/11.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/11.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/11.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/11.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/11.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/11 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/12, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/12.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/12.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/12.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/12.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/12.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/12.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/12.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/12.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/12.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/12.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/12.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/12.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/12.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/12.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/12.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/12.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/12.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/12.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/12 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/13, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/13.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/13.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/13.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/13.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/13.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/13.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/13.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/13.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/13.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/13.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/13.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/13.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/13.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/13.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/13.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/13.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/13.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/13.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/13 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/14, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/14.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/14.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/14.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/14.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/14.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/14.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/14.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/14.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/14.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/14.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/14.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/14.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/14.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/14.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/14.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/14.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/14.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/14.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/14 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/15, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/15.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/15.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/15.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/15.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/15.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/15.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/15.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/15.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/15.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/15.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/15.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/15.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/15.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/15.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/15.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/15.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/15.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/15.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/15 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/16, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/16.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/16.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/16.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/16.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/16.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/16.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/16.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/16.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/16.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/16.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/16.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/16.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/16.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/16.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/16.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/16.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/16.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/16.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/16 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/17, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/17.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/17.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/17.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/17.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/17.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/17.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/17.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/17.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/17.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/17.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/17.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/17.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/17.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/17.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/17.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/17.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/17.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/17.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/17 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/18, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/18.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/18.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/18.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/18.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/18.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/18.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/18.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/18.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/18.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/18.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/18.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/18.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/18.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/18.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/18.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/18.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/18.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/18.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/18 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/19, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/19.MakeWithAssignmentWorks 13: [ OK ] ArrayRefTest/19.MakeWithAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/19.MakeWithNonConstAssignmentWorks 13: [ OK ] ArrayRefTest/19.MakeWithNonConstAssignmentWorks (0 ms) 13: [ RUN ] ArrayRefTest/19.ConstructWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/19.ConstructWithTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/19.ConstructWithNonConstTemplateConstructorWorks 13: [ OK ] ArrayRefTest/19.ConstructWithNonConstTemplateConstructorWorks (0 ms) 13: [ RUN ] ArrayRefTest/19.ConstructFromPointersWorks 13: [ OK ] ArrayRefTest/19.ConstructFromPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/19.ConstructFromNonConstPointersWorks 13: [ OK ] ArrayRefTest/19.ConstructFromNonConstPointersWorks (0 ms) 13: [ RUN ] ArrayRefTest/19.ConstructFromVectorWorks 13: [ OK ] ArrayRefTest/19.ConstructFromVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/19.ConstructFromNonConstVectorWorks 13: [ OK ] ArrayRefTest/19.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/19.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/19.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 13: [----------] 9 tests from ArrayRefTest/19 (0 ms total) 13: 13: [----------] 8 tests from BoolType 13: [ RUN ] BoolType.ImplicitConversion 13: [ OK ] BoolType.ImplicitConversion (0 ms) 13: [ RUN ] BoolType.FalseByDefault 13: [ OK ] BoolType.FalseByDefault (0 ms) 13: [ RUN ] BoolType.Assignment 13: [ OK ] BoolType.Assignment (0 ms) 13: [ RUN ] BoolType.Copy 13: [ OK ] BoolType.Copy (0 ms) 13: [ RUN ] BoolType.ArrayRefCanBeCreated 13: [ OK ] BoolType.ArrayRefCanBeCreated (0 ms) 13: [ RUN ] BoolType.CanBeCastToBool 13: [ OK ] BoolType.CanBeCastToBool (0 ms) 13: [ RUN ] BoolType.HasSizeOfBool 13: [ OK ] BoolType.HasSizeOfBool (0 ms) 13: [ RUN ] BoolType.HasAlignmentOfBool 13: [ OK ] BoolType.HasAlignmentOfBool (0 ms) 13: [----------] 8 tests from BoolType (0 ms total) 13: 13: [----------] 4 tests from ArrayRefFromBoolTypeVector 13: [ RUN ] ArrayRefFromBoolTypeVector.CanConstructEmpty 13: [ OK ] ArrayRefFromBoolTypeVector.CanConstructEmpty (0 ms) 13: [ RUN ] ArrayRefFromBoolTypeVector.Works 13: [ OK ] ArrayRefFromBoolTypeVector.Works (0 ms) 13: [ RUN ] ArrayRefFromBoolTypeVector.CanConstructConstEmpty 13: [ OK ] ArrayRefFromBoolTypeVector.CanConstructConstEmpty (0 ms) 13: [ RUN ] ArrayRefFromBoolTypeVector.ConstWorks 13: [ OK ] ArrayRefFromBoolTypeVector.ConstWorks (0 ms) 13: [----------] 4 tests from ArrayRefFromBoolTypeVector (0 ms total) 13: 13: [----------] 7 tests from CStringUtilityTest 13: [ RUN ] CStringUtilityTest.CaseInsensitiveComparison 13: [ OK ] CStringUtilityTest.CaseInsensitiveComparison (0 ms) 13: [ RUN ] CStringUtilityTest.CaseInsensitiveComparisonInLength 13: [ OK ] CStringUtilityTest.CaseInsensitiveComparisonInLength (0 ms) 13: [ RUN ] CStringUtilityTest.strip_comment 13: [ OK ] CStringUtilityTest.strip_comment (0 ms) 13: [ RUN ] CStringUtilityTest.upstring 13: [ OK ] CStringUtilityTest.upstring (0 ms) 13: [ RUN ] CStringUtilityTest.ltrim 13: [ OK ] CStringUtilityTest.ltrim (0 ms) 13: [ RUN ] CStringUtilityTest.rtrim 13: [ OK ] CStringUtilityTest.rtrim (0 ms) 13: [ RUN ] CStringUtilityTest.trim 13: [ OK ] CStringUtilityTest.trim (0 ms) 13: [----------] 7 tests from CStringUtilityTest (0 ms total) 13: 13: [----------] 2 tests from DefaultInitializationAllocator 13: [ RUN ] DefaultInitializationAllocator.PerformsValueInitialization 13: [ OK ] DefaultInitializationAllocator.PerformsValueInitialization (0 ms) 13: [ RUN ] DefaultInitializationAllocator.PerformsNoInitialization 13: [ OK ] DefaultInitializationAllocator.PerformsNoInitialization (0 ms) 13: [----------] 2 tests from DefaultInitializationAllocator (0 ms total) 13: 13: [----------] 4 tests from EnumerationHelpersTest 13: [ RUN ] EnumerationHelpersTest.EnumerationWrapperWorks 13: [ OK ] EnumerationHelpersTest.EnumerationWrapperWorks (0 ms) 13: [ RUN ] EnumerationHelpersTest.EnumerationArrayWorks 13: [ OK ] EnumerationHelpersTest.EnumerationArrayWorks (0 ms) 13: [ RUN ] EnumerationHelpersTest.EnumerationArrayCountIsSafe 13: [ OK ] EnumerationHelpersTest.EnumerationArrayCountIsSafe (0 ms) 13: [ RUN ] EnumerationHelpersTest.ArrayRefOfEnumerationArrayWorks 13: [ OK ] EnumerationHelpersTest.ArrayRefOfEnumerationArrayWorks (0 ms) 13: [----------] 4 tests from EnumerationHelpersTest (0 ms total) 13: 13: [----------] 1 test from EnumClassSuitsEnumerationArray 13: [ RUN ] EnumClassSuitsEnumerationArray.Works 13: [ OK ] EnumClassSuitsEnumerationArray.Works (0 ms) 13: [----------] 1 test from EnumClassSuitsEnumerationArray (0 ms total) 13: 13: [----------] 18 tests from FixedCapacityVectorTest 13: [ RUN ] FixedCapacityVectorTest.IsEmpty 13: [ OK ] FixedCapacityVectorTest.IsEmpty (0 ms) 13: [ RUN ] FixedCapacityVectorTest.ConstructorWorks 13: [ OK ] FixedCapacityVectorTest.ConstructorWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.PushWorks 13: [ OK ] FixedCapacityVectorTest.PushWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.PopWorks 13: [ OK ] FixedCapacityVectorTest.PopWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.ResizeWorks 13: [ OK ] FixedCapacityVectorTest.ResizeWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.ClearWorks 13: [ OK ] FixedCapacityVectorTest.ClearWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.EmplaceBackWorks 13: [ OK ] FixedCapacityVectorTest.EmplaceBackWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.AtThrows 13: [ OK ] FixedCapacityVectorTest.AtThrows (0 ms) 13: [ RUN ] FixedCapacityVectorTest.IteratorWorks 13: [ OK ] FixedCapacityVectorTest.IteratorWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.ReverseIteratorWorks 13: [ OK ] FixedCapacityVectorTest.ReverseIteratorWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.ZeroCapacityWorks 13: [ OK ] FixedCapacityVectorTest.ZeroCapacityWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.CopyConstructorWorks 13: [ OK ] FixedCapacityVectorTest.CopyConstructorWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.CopyAssignmentWorks 13: [ OK ] FixedCapacityVectorTest.CopyAssignmentWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.MoveConstructorWorks 13: [ OK ] FixedCapacityVectorTest.MoveConstructorWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.MoveAssignmentWorks 13: [ OK ] FixedCapacityVectorTest.MoveAssignmentWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.ElementAssignmentWorks 13: [ OK ] FixedCapacityVectorTest.ElementAssignmentWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.DataWorks 13: [ OK ] FixedCapacityVectorTest.DataWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.ConstMethodsWork 13: [ OK ] FixedCapacityVectorTest.ConstMethodsWork (0 ms) 13: [----------] 18 tests from FixedCapacityVectorTest (0 ms total) 13: 13: [----------] 5 tests from InMemorySerializerTest 13: [ RUN ] InMemorySerializerTest.Roundtrip 13: [ OK ] InMemorySerializerTest.Roundtrip (0 ms) 13: [ RUN ] InMemorySerializerTest.RoundtripWithEndianessSwap 13: [ OK ] InMemorySerializerTest.RoundtripWithEndianessSwap (0 ms) 13: [ RUN ] InMemorySerializerTest.SerializerExplicitEndianessSwap 13: [ OK ] InMemorySerializerTest.SerializerExplicitEndianessSwap (0 ms) 13: [ RUN ] InMemorySerializerTest.DeserializerExplicitEndianessSwap 13: [ OK ] InMemorySerializerTest.DeserializerExplicitEndianessSwap (0 ms) 13: [ RUN ] InMemorySerializerTest.SizeIsCorrect 13: [ OK ] InMemorySerializerTest.SizeIsCorrect (0 ms) 13: [----------] 5 tests from InMemorySerializerTest (0 ms total) 13: 13: [----------] 4 tests from KeyValueTreeSerializerTest 13: [ RUN ] KeyValueTreeSerializerTest.EmptyTree 13: [ OK ] KeyValueTreeSerializerTest.EmptyTree (0 ms) 13: [ RUN ] KeyValueTreeSerializerTest.SimpleObject 13: [ OK ] KeyValueTreeSerializerTest.SimpleObject (0 ms) 13: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays 13: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) 13: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects 13: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) 13: [----------] 4 tests from KeyValueTreeSerializerTest (0 ms total) 13: 13: [----------] 7 tests from TreeValueTransformTest 13: [ RUN ] TreeValueTransformTest.SimpleTransforms 13: [ OK ] TreeValueTransformTest.SimpleTransforms (0 ms) 13: [ RUN ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive 13: [ OK ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive (0 ms) 13: [ RUN ] TreeValueTransformTest.SimpleTransformsToObject 13: [ OK ] TreeValueTransformTest.SimpleTransformsToObject (0 ms) 13: [ RUN ] TreeValueTransformTest.ObjectFromString 13: [ OK ] TreeValueTransformTest.ObjectFromString (0 ms) 13: [ RUN ] TreeValueTransformTest.ObjectFromMultipleStrings 13: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (0 ms) 13: [ RUN ] TreeValueTransformTest.ScopedTransformRules 13: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 13: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue 13: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) 13: [----------] 7 tests from TreeValueTransformTest (0 ms total) 13: 13: [----------] 1 test from TreeValueTransformErrorTest 13: [ RUN ] TreeValueTransformErrorTest.ConversionError 13: [ OK ] TreeValueTransformErrorTest.ConversionError (0 ms) 13: [----------] 1 test from TreeValueTransformErrorTest (0 ms total) 13: 13: [----------] 9 tests from ListOfLists 13: [ RUN ] ListOfLists.EmptyListOfListsWorks 13: [ OK ] ListOfLists.EmptyListOfListsWorks (0 ms) 13: [ RUN ] ListOfLists.AppendWorks 13: [ OK ] ListOfLists.AppendWorks (0 ms) 13: [ RUN ] ListOfLists.EmptyListWorks 13: [ OK ] ListOfLists.EmptyListWorks (0 ms) 13: [ RUN ] ListOfLists.AppendAccessWorks 13: [ OK ] ListOfLists.AppendAccessWorks (0 ms) 13: [ RUN ] ListOfLists.ClearWorks 13: [ OK ] ListOfLists.ClearWorks (0 ms) 13: [ RUN ] ListOfLists.OutOfRangeAccessThrows 13: [ OK ] ListOfLists.OutOfRangeAccessThrows (0 ms) 13: [ RUN ] ListOfLists.FrontAndBackWork 13: [ OK ] ListOfLists.FrontAndBackWork (0 ms) 13: [ RUN ] ListOfLists.ExtractsAndRestores 13: [ OK ] ListOfLists.ExtractsAndRestores (0 ms) 13: [ RUN ] ListOfLists.AppendsListOfListsWithOffset 13: [ OK ] ListOfLists.AppendsListOfListsWithOffset (0 ms) 13: [----------] 9 tests from ListOfLists (0 ms total) 13: 13: [----------] 7 tests from LoggerTest 13: [ RUN ] LoggerTest.EmptyLoggerWorks 13: [ OK ] LoggerTest.EmptyLoggerWorks (0 ms) 13: [ RUN ] LoggerTest.LogsToStream 13: [ OK ] LoggerTest.LogsToStream (0 ms) 13: [ RUN ] LoggerTest.LogsToFile 13: [ OK ] LoggerTest.LogsToFile (0 ms) 13: [ RUN ] LoggerTest.LevelFilteringWorks 13: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 13: [ RUN ] LoggerTest.LogsToMultipleStreams 13: [ OK ] LoggerTest.LogsToMultipleStreams (0 ms) 13: [ RUN ] LoggerTest.LogsToMultipleFiles 13: [ OK ] LoggerTest.LogsToMultipleFiles (1 ms) 13: [ RUN ] LoggerTest.LogsToStreamAndFile 13: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) 13: [----------] 7 tests from LoggerTest (1 ms total) 13: 13: [----------] 7 tests from MessageStringCollectorTest 13: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext 13: [ OK ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext (0 ms) 13: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesWithContext 13: [ OK ] MessageStringCollectorTest.CanAddAndClearMessagesWithContext (0 ms) 13: [ RUN ] MessageStringCollectorTest.CanAddStringMessages 13: [ OK ] MessageStringCollectorTest.CanAddStringMessages (0 ms) 13: [ RUN ] MessageStringCollectorTest.CanAddCharMessagesConditionally 13: [ OK ] MessageStringCollectorTest.CanAddCharMessagesConditionally (0 ms) 13: [ RUN ] MessageStringCollectorTest.CanAddStringMessagesConditionally 13: [ OK ] MessageStringCollectorTest.CanAddStringMessagesConditionally (0 ms) 13: [ RUN ] MessageStringCollectorTest.CanMoveConstruct 13: [ OK ] MessageStringCollectorTest.CanMoveConstruct (0 ms) 13: [ RUN ] MessageStringCollectorTest.CanMoveAssign 13: [ OK ] MessageStringCollectorTest.CanMoveAssign (0 ms) 13: [----------] 7 tests from MessageStringCollectorTest (0 ms total) 13: 13: [----------] 1 test from PathTest 13: [ RUN ] PathTest.StripSourcePrefixWorks 13: [ OK ] PathTest.StripSourcePrefixWorks (0 ms) 13: [----------] 1 test from PathTest (0 ms total) 13: 13: [----------] 2 tests from PhysicalNodeCommunicatorTest 13: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct 13: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 13: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 13: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) 13: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 13: 13: [----------] 5 tests from Range 13: [ RUN ] Range.EmptyRangeWorks 13: [ OK ] Range.EmptyRangeWorks (0 ms) 13: [ RUN ] Range.NonEmptyRangeWorks 13: [ OK ] Range.NonEmptyRangeWorks (0 ms) 13: [ RUN ] Range.BeginEnd 13: [ OK ] Range.BeginEnd (0 ms) 13: [ RUN ] Range.IsInRangeWorks 13: [ OK ] Range.IsInRangeWorks (0 ms) 13: [ RUN ] Range.IteratorWorks 13: [ OK ] Range.IteratorWorks (0 ms) 13: [----------] 5 tests from Range (0 ms total) 13: 13: [----------] 3 tests from ScopeGuardTest 13: [ RUN ] ScopeGuardTest.ScopeGuardExecutesCallbackOnExit 13: [ OK ] ScopeGuardTest.ScopeGuardExecutesCallbackOnExit (0 ms) 13: [ RUN ] ScopeGuardTest.ScopeGuardCanFreePointers 13: [ OK ] ScopeGuardTest.ScopeGuardCanFreePointers (0 ms) 13: [ RUN ] ScopeGuardTest.ScopeGuardsCanBeCreatedByHelperFunctions 13: [ OK ] ScopeGuardTest.ScopeGuardsCanBeCreatedByHelperFunctions (0 ms) 13: [----------] 3 tests from ScopeGuardTest (0 ms total) 13: 13: [----------] 7 tests from StringConvert 13: [ RUN ] StringConvert.NoResultFromEptyString 13: [ OK ] StringConvert.NoResultFromEptyString (0 ms) 13: [ RUN ] StringConvert.ThreeFloatsSuccessfully 13: [ OK ] StringConvert.ThreeFloatsSuccessfully (0 ms) 13: [ RUN ] StringConvert.OneIntSucessfully 13: [ OK ] StringConvert.OneIntSucessfully (0 ms) 13: [ RUN ] StringConvert.FloatAsStringToIntArrayThrows 13: [ OK ] StringConvert.FloatAsStringToIntArrayThrows (0 ms) 13: [ RUN ] StringConvert.ThrowsWhenWrongSize 13: [ OK ] StringConvert.ThrowsWhenWrongSize (0 ms) 13: [ RUN ] StringConvert.StringIdentityTransformWithArrayThrows 13: [ OK ] StringConvert.StringIdentityTransformWithArrayThrows (0 ms) 13: [ RUN ] StringConvert.StringIdentityTransformWithArrayOkay 13: [ OK ] StringConvert.StringIdentityTransformWithArrayOkay (0 ms) 13: [----------] 7 tests from StringConvert (0 ms total) 13: 13: [----------] 7 tests from StringToEnumValueConverterTest 13: [ RUN ] StringToEnumValueConverterTest.ExactStringComparisonWorksWithoutStripping 13: [ OK ] StringToEnumValueConverterTest.ExactStringComparisonWorksWithoutStripping (0 ms) 13: [ RUN ] StringToEnumValueConverterTest.CaseInsensitiveStringComparisonWorksWithoutStripping 13: [ OK ] StringToEnumValueConverterTest.CaseInsensitiveStringComparisonWorksWithoutStripping (0 ms) 13: [ RUN ] StringToEnumValueConverterTest.CaseAndDashInsensitiveStringComparisonWorksWithoutStripping 13: [ OK ] StringToEnumValueConverterTest.CaseAndDashInsensitiveStringComparisonWorksWithoutStripping (0 ms) 13: [ RUN ] StringToEnumValueConverterTest.ExactStringComparisonWorksWithStripping 13: [ OK ] StringToEnumValueConverterTest.ExactStringComparisonWorksWithStripping (0 ms) 13: [ RUN ] StringToEnumValueConverterTest.CaseInsensitiveStringComparisonWorksWithStripping 13: [ OK ] StringToEnumValueConverterTest.CaseInsensitiveStringComparisonWorksWithStripping (0 ms) 13: [ RUN ] StringToEnumValueConverterTest.CaseAndDashInsensitiveStringComparisonWorksWithStripping 13: [ OK ] StringToEnumValueConverterTest.CaseAndDashInsensitiveStringComparisonWorksWithStripping (0 ms) 13: [ RUN ] StringToEnumValueConverterTest.CustomConverterWorks 13: [ OK ] StringToEnumValueConverterTest.CustomConverterWorks (0 ms) 13: [----------] 7 tests from StringToEnumValueConverterTest (0 ms total) 13: 13: [----------] 9 tests from StringUtilityTest 13: [ RUN ] StringUtilityTest.StartsWith 13: [ OK ] StringUtilityTest.StartsWith (0 ms) 13: [ RUN ] StringUtilityTest.EndsWith 13: [ OK ] StringUtilityTest.EndsWith (0 ms) 13: [ RUN ] StringUtilityTest.StripSuffixIfPresent 13: [ OK ] StringUtilityTest.StripSuffixIfPresent (0 ms) 13: [ RUN ] StringUtilityTest.StripString 13: [ OK ] StringUtilityTest.StripString (0 ms) 13: [ RUN ] StringUtilityTest.SplitString 13: [ OK ] StringUtilityTest.SplitString (0 ms) 13: [ RUN ] StringUtilityTest.SplitDelimitedString 13: [ OK ] StringUtilityTest.SplitDelimitedString (0 ms) 13: [ RUN ] StringUtilityTest.SplitAndTrimDelimitedString 13: [ OK ] StringUtilityTest.SplitAndTrimDelimitedString (0 ms) 13: [ RUN ] StringUtilityTest.CanCompareCaseInsensitive 13: [ OK ] StringUtilityTest.CanCompareCaseInsensitive (0 ms) 13: [ RUN ] StringUtilityTest.CanCompareCaseInsensitiveInLength 13: [ OK ] StringUtilityTest.CanCompareCaseInsensitiveInLength (0 ms) 13: [----------] 9 tests from StringUtilityTest (0 ms total) 13: 13: [----------] 2 tests from FormatStringTest 13: [ RUN ] FormatStringTest.HandlesBasicFormatting 13: [ OK ] FormatStringTest.HandlesBasicFormatting (0 ms) 13: [ RUN ] FormatStringTest.HandlesLongStrings 13: [ OK ] FormatStringTest.HandlesLongStrings (0 ms) 13: [----------] 2 tests from FormatStringTest (0 ms total) 13: 13: [----------] 1 test from StringFormatterTest 13: [ RUN ] StringFormatterTest.HandlesBasicFormatting 13: [ OK ] StringFormatterTest.HandlesBasicFormatting (0 ms) 13: [----------] 1 test from StringFormatterTest (0 ms total) 13: 13: [----------] 1 test from formatAndJoinTest 13: [ RUN ] formatAndJoinTest.Works 13: [ OK ] formatAndJoinTest.Works (0 ms) 13: [----------] 1 test from formatAndJoinTest (0 ms total) 13: 13: [----------] 1 test from JoinStringsTest 13: [ RUN ] JoinStringsTest.Works 13: [ OK ] JoinStringsTest.Works (0 ms) 13: [----------] 1 test from JoinStringsTest (0 ms total) 13: 13: [----------] 6 tests from ReplaceAllTest 13: [ RUN ] ReplaceAllTest.HandlesEmptyStrings 13: [ OK ] ReplaceAllTest.HandlesEmptyStrings (0 ms) 13: [ RUN ] ReplaceAllTest.HandlesNoMatches 13: [ OK ] ReplaceAllTest.HandlesNoMatches (0 ms) 13: [ RUN ] ReplaceAllTest.HandlesMatchesAtEnds 13: [ OK ] ReplaceAllTest.HandlesMatchesAtEnds (0 ms) 13: [ RUN ] ReplaceAllTest.HandlesMultipleMatches 13: [ OK ] ReplaceAllTest.HandlesMultipleMatches (0 ms) 13: [ RUN ] ReplaceAllTest.HandlesWordBoundaries 13: [ OK ] ReplaceAllTest.HandlesWordBoundaries (0 ms) 13: [ RUN ] ReplaceAllTest.HandlesPossibleRecursiveMatches 13: [ OK ] ReplaceAllTest.HandlesPossibleRecursiveMatches (0 ms) 13: [----------] 6 tests from ReplaceAllTest (0 ms total) 13: 13: [----------] 10 tests from TextLineWrapperTest 13: [ RUN ] TextLineWrapperTest.HandlesEmptyStrings 13: [ OK ] TextLineWrapperTest.HandlesEmptyStrings (0 ms) 13: [ RUN ] TextLineWrapperTest.HandlesTrailingWhitespace 13: [ OK ] TextLineWrapperTest.HandlesTrailingWhitespace (0 ms) 13: [ RUN ] TextLineWrapperTest.HandlesTrailingNewlines 13: [ OK ] TextLineWrapperTest.HandlesTrailingNewlines (0 ms) 13: [ RUN ] TextLineWrapperTest.WrapsCorrectly 13: [ OK ] TextLineWrapperTest.WrapsCorrectly (0 ms) 13: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks 13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks (0 ms) 13: [ RUN ] TextLineWrapperTest.HandlesIndent 13: [ OK ] TextLineWrapperTest.HandlesIndent (0 ms) 13: [ RUN ] TextLineWrapperTest.HandlesIndentWithEmptyLines 13: [ OK ] TextLineWrapperTest.HandlesIndentWithEmptyLines (0 ms) 13: [ RUN ] TextLineWrapperTest.HandlesHangingIndent 13: [ OK ] TextLineWrapperTest.HandlesHangingIndent (0 ms) 13: [ RUN ] TextLineWrapperTest.HandlesContinuationCharacter 13: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 13: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace 13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) 13: [----------] 10 tests from TextLineWrapperTest (0 ms total) 13: 13: [----------] 1 test from CompileTimeStringJoin 13: [ RUN ] CompileTimeStringJoin.Works 13: [ OK ] CompileTimeStringJoin.Works (0 ms) 13: [----------] 1 test from CompileTimeStringJoin (0 ms total) 13: 13: [----------] 3 tests from TemplateMPTest 13: [ RUN ] TemplateMPTest.DispatchTemplatedFunctionEnum 13: [ OK ] TemplateMPTest.DispatchTemplatedFunctionEnum (0 ms) 13: [ RUN ] TemplateMPTest.DispatchTemplatedFunctionBool 13: [ OK ] TemplateMPTest.DispatchTemplatedFunctionBool (0 ms) 13: [ RUN ] TemplateMPTest.DispatchTemplatedFunctionEnumBool 13: [ OK ] TemplateMPTest.DispatchTemplatedFunctionEnumBool (0 ms) 13: [----------] 3 tests from TemplateMPTest (0 ms total) 13: 13: [----------] 6 tests from TextWriterTest 13: [ RUN ] TextWriterTest.WritesLines 13: [ OK ] TextWriterTest.WritesLines (0 ms) 13: [ RUN ] TextWriterTest.WritesLinesInParts 13: [ OK ] TextWriterTest.WritesLinesInParts (0 ms) 13: [ RUN ] TextWriterTest.WritesWrappedLines 13: [ OK ] TextWriterTest.WritesWrappedLines (0 ms) 13: [ RUN ] TextWriterTest.WritesLinesInPartsWithWrapper 13: [ OK ] TextWriterTest.WritesLinesInPartsWithWrapper (0 ms) 13: [ RUN ] TextWriterTest.TracksNewlines 13: [ OK ] TextWriterTest.TracksNewlines (0 ms) 13: [ RUN ] TextWriterTest.PreservesTrailingWhitespace 13: [ OK ] TextWriterTest.PreservesTrailingWhitespace (0 ms) 13: [----------] 6 tests from TextWriterTest (0 ms total) 13: 13: [----------] 1 test from TypeTraitsTest 13: [ RUN ] TypeTraitsTest.IsIntegralConstant 13: [ OK ] TypeTraitsTest.IsIntegralConstant (0 ms) 13: [----------] 1 test from TypeTraitsTest (0 ms total) 13: 13: [----------] 6 tests from BitmaskTest32_11/BitmaskTest32 13: [ RUN ] BitmaskTest32_11/BitmaskTest32.SetAndClear/0 13: [ OK ] BitmaskTest32_11/BitmaskTest32.SetAndClear/0 (0 ms) 13: [ RUN ] BitmaskTest32_11/BitmaskTest32.InitBit/0 13: [ OK ] BitmaskTest32_11/BitmaskTest32.InitBit/0 (0 ms) 13: [ RUN ] BitmaskTest32_11/BitmaskTest32.InitLowBits/0 13: [ OK ] BitmaskTest32_11/BitmaskTest32.InitLowBits/0 (0 ms) 13: [ RUN ] BitmaskTest32_11/BitmaskTest32.Disjoint/0 13: [ OK ] BitmaskTest32_11/BitmaskTest32.Disjoint/0 (0 ms) 13: [ RUN ] BitmaskTest32_11/BitmaskTest32.Union/0 13: [ OK ] BitmaskTest32_11/BitmaskTest32.Union/0 (0 ms) 13: [ RUN ] BitmaskTest32_11/BitmaskTest32.ToHex/0 13: [ OK ] BitmaskTest32_11/BitmaskTest32.ToHex/0 (0 ms) 13: [----------] 6 tests from BitmaskTest32_11/BitmaskTest32 (0 ms total) 13: 13: [----------] 12 tests from BitmaskTest64_10_42/BitmaskTest64 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/0 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/0 (0 ms) 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/1 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/1 (0 ms) 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitBit/0 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitBit/0 (0 ms) 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitBit/1 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitBit/1 (0 ms) 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/0 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/0 (0 ms) 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/1 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/1 (0 ms) 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/0 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/0 (0 ms) 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/1 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/1 (0 ms) 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Union/0 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Union/0 (0 ms) 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Union/1 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Union/1 (0 ms) 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.ToHex/0 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.ToHex/0 (0 ms) 13: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.ToHex/1 13: [ OK ] BitmaskTest64_10_42/BitmaskTest64.ToHex/1 (0 ms) 13: [----------] 12 tests from BitmaskTest64_10_42/BitmaskTest64 (0 ms total) 13: 13: [----------] 12 tests from BitmaskTest128_9_78/BitmaskTest128 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/0 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/0 (0 ms) 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/1 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/1 (0 ms) 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitBit/0 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitBit/0 (0 ms) 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitBit/1 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitBit/1 (0 ms) 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/0 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/0 (0 ms) 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/1 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/1 (0 ms) 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/0 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/0 (0 ms) 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/1 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/1 (0 ms) 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Union/0 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Union/0 (0 ms) 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Union/1 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Union/1 (0 ms) 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.ToHex/0 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.ToHex/0 (0 ms) 13: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.ToHex/1 13: [ OK ] BitmaskTest128_9_78/BitmaskTest128.ToHex/1 (0 ms) 13: [----------] 12 tests from BitmaskTest128_9_78/BitmaskTest128 (0 ms total) 13: 13: [----------] 11 tests from WithInputPaths/PathSearchTest 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/0 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/0 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/1 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/1 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/2 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/2 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/3 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/3 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/4 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/4 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/5 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/5 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/6 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/6 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/7 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/7 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/8 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/8 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) 13: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total) 13: 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 13: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 (0 ms) 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/1 13: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/1 (0 ms) 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/2 13: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/2 (0 ms) 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/3 13: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/3 (0 ms) 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/4 13: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/4 (0 ms) 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/5 13: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/5 (0 ms) 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/6 13: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/6 (0 ms) 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down 13: [==========] 420 tests from 65 test suites ran. (8 ms total) 13: [ PASSED ] 420 tests. 13: 13: YOU HAVE 1 DISABLED TEST 13: 13/92 Test #13: UtilityUnitTests .......................... Passed 0.03 sec test 14 Start 14: UtilityMpiUnitTests 14: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/utility-mpi-test "-ntmpi" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/UtilityMpiUnitTests.xml" 14: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests 14: Test timeout computed to be: 30 14: [==========] Running 2 tests from 1 test suite. 14: [----------] Global test environment set-up. 14: [----------] 2 tests from PhysicalNodeCommunicatorTest 14: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct 14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 14: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) 14: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 14: 14: [----------] Global test environment tear-down 14: [==========] 2 tests from 1 test suite ran. (0 ms total) 14: [ PASSED ] 2 tests. 14/92 Test #14: UtilityMpiUnitTests ....................... Passed 0.01 sec test 15 Start 15: GmxlibTests 15: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/nonbonded-fep-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/GmxlibTests.xml" 15: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests 15: Test timeout computed to be: 30 15: [==========] Running 78 tests from 2 test suites. 15: [----------] Global test environment set-up. 15: [----------] 72 tests from NBInteraction/NonbondedFepTest 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/0 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/1 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/2 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/3 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/3 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/4 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/4 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/5 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/5 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/6 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/6 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/7 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/7 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/8 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/8 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/9 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/9 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/10 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/10 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/11 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/11 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/12 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/12 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/13 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/13 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/14 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/14 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/15 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/15 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/16 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/16 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/17 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/17 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/18 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/18 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/19 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/19 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/20 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/20 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/21 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/21 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/22 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/22 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/23 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/23 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/24 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/24 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/25 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/25 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/26 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/26 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/27 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/27 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/28 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/28 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/29 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/29 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/30 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/30 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/31 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/31 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/32 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/32 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/33 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/33 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/34 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/34 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/35 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/35 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/36 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/36 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/37 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/37 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/38 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/38 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/39 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/39 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/40 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/40 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/41 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/41 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/42 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/42 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/43 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/43 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/44 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/44 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/45 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/45 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/46 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/46 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/47 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/47 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/48 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/48 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/49 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/49 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/50 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/50 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/51 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/51 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/52 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/52 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/53 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/53 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/54 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/54 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/55 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/55 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/56 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/56 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/57 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/57 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/58 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/58 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/59 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/59 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/60 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/60 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/61 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/61 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/62 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/62 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/63 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/63 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/64 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/64 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/65 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/65 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/66 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/66 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/67 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/67 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/68 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/68 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/69 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/69 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/70 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) 15: [----------] 72 tests from NBInteraction/NonbondedFepTest (10 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/1 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/1 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms) 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 15: 15: [----------] Global test environment tear-down 15: [==========] 78 tests from 2 test suites ran. (10 ms total) 15: [ PASSED ] 78 tests. 15/92 Test #15: GmxlibTests ............................... Passed 0.03 sec test 16 Start 16: MdlibUnitTest 16: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdlib-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdlibUnitTest.xml" 16: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests 16: Test timeout computed to be: 30 16: [==========] Running 1032 tests from 27 test suites. 16: [----------] Global test environment set-up. 16: [----------] 3 tests from EffectiveAtomDensity 16: [ RUN ] EffectiveAtomDensity.VolumeIndependence 16: [ OK ] EffectiveAtomDensity.VolumeIndependence (0 ms) 16: [ RUN ] EffectiveAtomDensity.WeightingWorks 16: [ OK ] EffectiveAtomDensity.WeightingWorks (0 ms) 16: [ RUN ] EffectiveAtomDensity.LargeValuesHandledWell 16: [ OK ] EffectiveAtomDensity.LargeValuesHandledWell (0 ms) 16: [----------] 3 tests from EffectiveAtomDensity (0 ms total) 16: 16: [----------] 2 tests from AtomNonbondedAndKineticProperties 16: [ RUN ] AtomNonbondedAndKineticProperties.IsAccurate 16: [ OK ] AtomNonbondedAndKineticProperties.IsAccurate (0 ms) 16: [ RUN ] AtomNonbondedAndKineticProperties.ConstraintsWork 16: [ OK ] AtomNonbondedAndKineticProperties.ConstraintsWork (0 ms) 16: [----------] 2 tests from AtomNonbondedAndKineticProperties (0 ms total) 16: 16: [----------] 1 test from VerletBufferConstraintTest 16: [ RUN ] VerletBufferConstraintTest.EqualMasses 16: [ OK ] VerletBufferConstraintTest.EqualMasses (0 ms) 16: [----------] 1 test from VerletBufferConstraintTest (0 ms total) 16: 16: [----------] 1 test from VerletBufferSize 16: [ RUN ] VerletBufferSize.SizeAboveFourIsEquivalent 16: [ OK ] VerletBufferSize.SizeAboveFourIsEquivalent (0 ms) 16: [----------] 1 test from VerletBufferSize (0 ms total) 16: 16: [----------] 6 tests from CalcvirTest 16: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBox 16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBox (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew 16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (0 ms) 16: [----------] 6 tests from CalcvirTest (0 ms total) 16: 16: [----------] 2 tests from PrEbinTest 16: [ RUN ] PrEbinTest.HandlesAverages 16: [ OK ] PrEbinTest.HandlesAverages (0 ms) 16: [ RUN ] PrEbinTest.HandlesEmptyAverages 16: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) 16: [----------] 2 tests from PrEbinTest (0 ms total) 16: 16: [----------] 3 tests from EnergyDriftTracker 16: [ RUN ] EnergyDriftTracker.emptyWorks 16: [ OK ] EnergyDriftTracker.emptyWorks (0 ms) 16: [ RUN ] EnergyDriftTracker.onePointWorks 16: [ OK ] EnergyDriftTracker.onePointWorks (0 ms) 16: [ RUN ] EnergyDriftTracker.manyPointsWorks 16: [ OK ] EnergyDriftTracker.manyPointsWorks (0 ms) 16: [----------] 3 tests from EnergyDriftTracker (0 ms total) 16: 16: [----------] 4 tests from ShakeTest 16: [ RUN ] ShakeTest.ConstrainsOneBond 16: [ OK ] ShakeTest.ConstrainsOneBond (0 ms) 16: [ RUN ] ShakeTest.ConstrainsTwoDisjointBonds 16: [ OK ] ShakeTest.ConstrainsTwoDisjointBonds (0 ms) 16: [ RUN ] ShakeTest.ConstrainsTwoBondsWithACommonAtom 16: [ OK ] ShakeTest.ConstrainsTwoBondsWithACommonAtom (0 ms) 16: [ RUN ] ShakeTest.ConstrainsThreeBondsWithCommonAtoms 16: [ OK ] ShakeTest.ConstrainsThreeBondsWithCommonAtoms (0 ms) 16: [----------] 4 tests from ShakeTest (0 ms total) 16: 16: [----------] 1 test from NullSignalTest 16: [ RUN ] NullSignalTest.NullSignallerWorks 16: [ OK ] NullSignalTest.NullSignallerWorks (0 ms) 16: [----------] 1 test from NullSignalTest (0 ms total) 16: 16: [----------] 7 tests from SignalTest 16: [ RUN ] SignalTest.NoSignalPropagatesIfNoSignallingTakesPlace 16: [ OK ] SignalTest.NoSignalPropagatesIfNoSignallingTakesPlace (0 ms) 16: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenIntraSimSignalTakesPlace 16: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenIntraSimSignalTakesPlace (0 ms) 16: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenInterSimTakesPlace 16: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenInterSimTakesPlace (0 ms) 16: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenBothTakePlace 16: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenBothTakePlace (0 ms) 16: [ RUN ] SignalTest.NonLocalSignalDoesntPropagateWhenIntraSimSignalTakesPlace 16: [ OK ] SignalTest.NonLocalSignalDoesntPropagateWhenIntraSimSignalTakesPlace (0 ms) 16: [ RUN ] SignalTest.NonLocalSignalPropagatesWhenInterSimSignalTakesPlace 16: [ OK ] SignalTest.NonLocalSignalPropagatesWhenInterSimSignalTakesPlace (0 ms) 16: [ RUN ] SignalTest.NonLocalSignalPropagatesWhenBothTakePlace 16: [ OK ] SignalTest.NonLocalSignalPropagatesWhenBothTakePlace (0 ms) 16: [----------] 7 tests from SignalTest (0 ms total) 16: 16: [----------] 13 tests from UpdateGroupsTest 16: [ RUN ] UpdateGroupsTest.WithEthaneUA 16: [ OK ] UpdateGroupsTest.WithEthaneUA (0 ms) 16: [ RUN ] UpdateGroupsTest.WithMethane 16: [ OK ] UpdateGroupsTest.WithMethane (0 ms) 16: [ RUN ] UpdateGroupsTest.WithEthane 16: [ OK ] UpdateGroupsTest.WithEthane (0 ms) 16: [ RUN ] UpdateGroupsTest.CheckRadiusCalculationAtDifferentTemperaturesWithEthane 16: [ OK ] UpdateGroupsTest.CheckRadiusCalculationAtDifferentTemperaturesWithEthane (0 ms) 16: [ RUN ] UpdateGroupsTest.WithButaneUALogsThatUnsuitableForUpdateGroups 16: [ OK ] UpdateGroupsTest.WithButaneUALogsThatUnsuitableForUpdateGroups (0 ms) 16: [ RUN ] UpdateGroupsTest.WithWaterThreeSite 16: [ OK ] UpdateGroupsTest.WithWaterThreeSite (0 ms) 16: [ RUN ] UpdateGroupsTest.WithWaterFourSite 16: [ OK ] UpdateGroupsTest.WithWaterFourSite (0 ms) 16: [ RUN ] UpdateGroupsTest.WithFourAtomsWithSettle 16: [ OK ] UpdateGroupsTest.WithFourAtomsWithSettle (0 ms) 16: [ RUN ] UpdateGroupsTest.WithWaterFlexAngle 16: [ OK ] UpdateGroupsTest.WithWaterFlexAngle (0 ms) 16: [ RUN ] UpdateGroupsTest.CheckRadiusCalculationAtDifferentTemperaturesWithWaterFlexAngle 16: [ OK ] UpdateGroupsTest.CheckRadiusCalculationAtDifferentTemperaturesWithWaterFlexAngle (0 ms) 16: [ RUN ] UpdateGroupsTest.WithTwoMoltypes 16: [ OK ] UpdateGroupsTest.WithTwoMoltypes (0 ms) 16: [ RUN ] UpdateGroupsTest.LogsWhenSizesAreInvalid 16: [ OK ] UpdateGroupsTest.LogsWhenSizesAreInvalid (0 ms) 16: [ RUN ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful 16: [ OK ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful (0 ms) 16: [----------] 13 tests from UpdateGroupsTest (0 ms total) 16: 16: [----------] 1 test from UpdateGroupsCog 16: [ RUN ] UpdateGroupsCog.ComputesCogs 16: [ OK ] UpdateGroupsCog.ComputesCogs (0 ms) 16: [----------] 1 test from UpdateGroupsCog (0 ms total) 16: 16: [----------] 2 tests from WholeMoleculeTransform 16: [ RUN ] WholeMoleculeTransform.MakesMoleculesWhole 16: [ OK ] WholeMoleculeTransform.MakesMoleculesWhole (0 ms) 16: [ RUN ] WholeMoleculeTransform.HandlesReordering 16: [ OK ] WholeMoleculeTransform.HandlesReordering (0 ms) 16: [----------] 2 tests from WholeMoleculeTransform (0 ms total) 16: 16: [----------] 28 tests from WithParameters/ConstraintsTest 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/5 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/5 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (5 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/2 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/2 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/3 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/3 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/4 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/4 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/5 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/5 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/6 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/6 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/7 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/7 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/8 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/8 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/9 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/9 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/10 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/10 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/11 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) 16: [----------] 28 tests from WithParameters/ConstraintsTest (15 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (2 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as double precision energy file 16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (5 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (2 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) 16: [----------] 11 tests from WithParameters/EnergyOutputTest (24 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/1 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/1 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/2 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/2 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/3 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/3 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/4 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/4 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/5 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/5 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/6 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/6 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/7 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/7 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/0 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/0 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/1 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/1 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/2 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/2 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/3 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/3 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/4 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/4 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/5 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/5 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/6 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/6 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/7 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/7 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/0 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/0 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/1 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/1 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/2 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/2 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/3 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/3 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/4 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/4 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/5 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/5 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/6 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/6 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 (0 ms) 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (0 ms total) 16: 16: [----------] 14 tests from RegressionTests/CalculateAcceptanceWeightRangeRegression 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/0 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/0 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/1 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/1 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/2 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/2 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/3 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/3 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/4 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/4 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/5 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/5 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/6 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/6 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/7 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/7 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/8 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/8 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/9 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/9 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/10 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/10 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/11 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/11 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/12 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/12 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/13 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/13 (0 ms) 16: [----------] 14 tests from RegressionTests/CalculateAcceptanceWeightRangeRegression (0 ms total) 16: 16: [----------] 23 tests from WithParameters/FreeEnergyParameterTest 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/0 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/0 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/1 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/1 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/2 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/2 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/3 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/3 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/4 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/4 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/5 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/5 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/6 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/6 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/7 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/7 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/8 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/8 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/9 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/9 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/10 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/10 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/11 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/11 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/12 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/12 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/13 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/13 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/14 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/14 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/15 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/15 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/16 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/16 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/17 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/17 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/18 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/18 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/19 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/19 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/20 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/20 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/21 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/21 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/22 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/22 (0 ms) 16: [----------] 23 tests from WithParameters/FreeEnergyParameterTest (0 ms total) 16: 16: [----------] 17 tests from WithParameters/LangevinTest 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/0 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/0 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/1 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/1 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/2 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/2 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/3 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/3 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/4 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/4 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/5 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/5 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/6 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/6 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/7 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/7 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/8 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/8 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/9 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/9 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/10 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/10 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/11 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/11 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/12 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/12 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/13 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/13 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/14 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/14 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/15 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/15 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/16 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/16 (0 ms) 16: [----------] 17 tests from WithParameters/LangevinTest (3 ms total) 16: 16: [----------] 16 tests from WithParameters/LeapFrogTest 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/0 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/1 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/1 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/2 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/2 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/3 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/3 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/8 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) 16: [----------] 16 tests from WithParameters/LeapFrogTest (12 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) 16: [----------] 140 tests from Cubic/ParrRahmTest (10 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) 16: [----------] 140 tests from Rectilinear/ParrRahmTest (9 ms total) 16: 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (10 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (10 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) 16: [----------] 140 tests from TruncOct/ParrRahmTest (10 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) 16: [----------] 140 tests from Other/ParrRahmTest (10 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/0 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/1 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/2 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/2 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/3 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/4 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/5 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/6 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) 16: [----------] 13 tests from WithParameters/SettleTest (5 ms total) 16: 16: [----------] Global test environment tear-down 16: [==========] 1032 tests from 27 test suites ran. (127 ms total) 16: [ PASSED ] 1032 tests. 16/92 Test #16: MdlibUnitTest ............................. Passed 0.23 sec test 17 Start 17: AwhTest 17: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/awh-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/AwhTest.xml" 17: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests 17: Test timeout computed to be: 30 17: [==========] Running 27 tests from 10 test suites. 17: [----------] Global test environment set-up. 17: [----------] 3 tests from SerializationTest 17: [ RUN ] SerializationTest.CanSerializeDimParams 17: [ OK ] SerializationTest.CanSerializeDimParams (0 ms) 17: [ RUN ] SerializationTest.CanSerializeBiasParams 17: [ OK ] SerializationTest.CanSerializeBiasParams (0 ms) 17: [ RUN ] SerializationTest.CanSerializeAwhParams 17: [ OK ] SerializationTest.CanSerializeAwhParams (0 ms) 17: [----------] 3 tests from SerializationTest (0 ms total) 17: 17: [----------] 1 test from BiasTest 17: [ RUN ] BiasTest.DetectsCovering 17: [ OK ] BiasTest.DetectsCovering (0 ms) 17: [----------] 1 test from BiasTest (0 ms total) 17: 17: [----------] 1 test from biasGridTest 17: [ RUN ] biasGridTest.neighborhood 17: [ OK ] biasGridTest.neighborhood (0 ms) 17: [----------] 1 test from biasGridTest (0 ms total) 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks 17: [ OK ] BiasSharingTest.SharingWorks (0 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks 17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (2 ms) 17: [----------] 2 tests from BiasSharingTest (2 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering 17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (2 ms) 17: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) 17: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total) 17: 17: [----------] 8 tests from WithParameters/BiasTest 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) 17: [----------] 8 tests from WithParameters/BiasTest (3 ms total) 17: 17: [----------] 2 tests from WithParameters/BiasStateTest 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 17: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (0 ms) 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 17: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (0 ms) 17: [----------] 2 tests from WithParameters/BiasStateTest (0 ms total) 17: 17: [----------] 1 test from WithParameters/UserInputTest 17: [ RUN ] WithParameters/UserInputTest.ParsesUser3DInput/0 17: [ OK ] WithParameters/UserInputTest.ParsesUser3DInput/0 (0 ms) 17: [----------] 1 test from WithParameters/UserInputTest (0 ms total) 17: 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (4 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (16 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (13 ms) 17: [----------] 3 tests from WithParameters/FrictionMetricTest (15 ms total) 17: 17: [----------] Global test environment tear-down 17: [==========] 27 tests from 10 test suites ran. (43 ms total) 17: [ PASSED ] 27 tests. 17/92 Test #17: AwhTest ................................... Passed 0.06 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest 18: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/density_fitting_applied_forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/DensityFittingAppliedForcesUnitTest.xml" 18: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests 18: Test timeout computed to be: 30 18: [==========] Running 18 tests from 4 test suites. 18: [----------] Global test environment set-up. 18: [----------] 2 tests from DensityFittingTest 18: [ RUN ] DensityFittingTest.ForceProviderLackingInputThrows 18: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) 18: [ RUN ] DensityFittingTest.SingleAtom 18: [ OK ] DensityFittingTest.SingleAtom (0 ms) 18: [----------] 2 tests from DensityFittingTest (0 ms total) 18: 18: [----------] 7 tests from DensityFittingAmplitudeLookupTest 18: [ RUN ] DensityFittingAmplitudeLookupTest.Unity 18: [ OK ] DensityFittingAmplitudeLookupTest.Unity (0 ms) 18: [ RUN ] DensityFittingAmplitudeLookupTest.Charge 18: [ OK ] DensityFittingAmplitudeLookupTest.Charge (0 ms) 18: [ RUN ] DensityFittingAmplitudeLookupTest.Masses 18: [ OK ] DensityFittingAmplitudeLookupTest.Masses (0 ms) 18: [ RUN ] DensityFittingAmplitudeLookupTest.CanCopyAssign 18: [ OK ] DensityFittingAmplitudeLookupTest.CanCopyAssign (0 ms) 18: [ RUN ] DensityFittingAmplitudeLookupTest.CanCopyConstruct 18: [ OK ] DensityFittingAmplitudeLookupTest.CanCopyConstruct (0 ms) 18: [ RUN ] DensityFittingAmplitudeLookupTest.CanMoveAssign 18: [ OK ] DensityFittingAmplitudeLookupTest.CanMoveAssign (0 ms) 18: [ RUN ] DensityFittingAmplitudeLookupTest.CanMoveConstruct 18: [ OK ] DensityFittingAmplitudeLookupTest.CanMoveConstruct (0 ms) 18: [----------] 7 tests from DensityFittingAmplitudeLookupTest (0 ms total) 18: 18: [----------] 1 test from DensityFittingForceProviderState 18: [ RUN ] DensityFittingForceProviderState.RoundTripSaving 18: [ OK ] DensityFittingForceProviderState.RoundTripSaving (0 ms) 18: [----------] 1 test from DensityFittingForceProviderState (0 ms total) 18: 18: [----------] 8 tests from DensityFittingOptionsTest 18: [ RUN ] DensityFittingOptionsTest.DefaultParameters 18: [ OK ] DensityFittingOptionsTest.DefaultParameters (0 ms) 18: [ RUN ] DensityFittingOptionsTest.OptionSetsActive 18: [ OK ] DensityFittingOptionsTest.OptionSetsActive (0 ms) 18: [ RUN ] DensityFittingOptionsTest.OutputNoDefaultValuesWhenInactive 18: [ OK ] DensityFittingOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 18: [ RUN ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive 18: [ OK ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive (0 ms) 18: [ RUN ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup 18: [ OK ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) 18: [ RUN ] DensityFittingOptionsTest.InternalsToKvt 18: [ OK ] DensityFittingOptionsTest.InternalsToKvt (0 ms) 18: [ RUN ] DensityFittingOptionsTest.KvtToInternal 18: [ OK ] DensityFittingOptionsTest.KvtToInternal (0 ms) 18: [ RUN ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent 18: [ OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms) 18: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) 18: 18: [----------] Global test environment tear-down 18: [==========] 18 tests from 4 test suites ran. (1 ms total) 18: [ PASSED ] 18 tests. 18/92 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.01 sec test 19 Start 19: QMMMAppliedForcesUnitTest 19: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/qmmm_applied_forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/QMMMAppliedForcesUnitTest.xml" 19: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests 19: Test timeout computed to be: 30 19: [==========] Running 21 tests from 5 test suites. 19: [----------] Global test environment set-up. 19: [----------] 3 tests from QMMMInputGeneratorTest 19: [ RUN ] QMMMInputGeneratorTest.CanConstruct 19: [ OK ] QMMMInputGeneratorTest.CanConstruct (0 ms) 19: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBENoLink 19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (0 ms) 19: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBEWithLink 19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (0 ms) 19: [----------] 3 tests from QMMMInputGeneratorTest (0 ms total) 19: 19: [----------] 7 tests from QMMMTopologyPreprocessorTest 19: [ RUN ] QMMMTopologyPreprocessorTest.CanConstruct 19: [ OK ] QMMMTopologyPreprocessorTest.CanConstruct (0 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.mdp]: 19: For a correct single-point energy evaluation with nsteps = 0, use 19: continuation = yes to avoid constraining the input coordinates. 19: 19: Generating 1-4 interactions: fudge = 0.5 19: Number of degrees of freedom in T-Coupling group rest is 21.00 19: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 19: 19: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.mdp]: 19: NVE simulation with an initial temperature of zero: will use a Verlet 19: buffer of 10%. Check your energy drift! 19: 19: 19: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.mdp]: 19: You are using a plain Coulomb cut-off, which might produce artifacts. 19: You might want to consider using PME electrostatics. 19: 19: 19: 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Setting the LD random seed to -1217495045 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: 19: Generated 10 of the 10 1-4 parameter combinations 19: 19: Excluding 2 bonded neighbours molecule type 'SOL' 19: 19: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 19: Analysing residue names: 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data 19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (3 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: 19: For a correct single-point energy evaluation with nsteps = 0, use 19: continuation = yes to avoid constraining the input coordinates. 19: 19: Generating 1-4 interactions: fudge = 0.5 19: Number of degrees of freedom in T-Coupling group rest is 21.00 19: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 19: 19: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: 19: NVE simulation with an initial temperature of zero: will use a Verlet 19: buffer of 10%. Check your energy drift! 19: 19: 19: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: 19: You are using a plain Coulomb cut-off, which might produce artifacts. 19: You might want to consider using PME electrostatics. 19: 19: 19: 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Setting the LD random seed to -152177697 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: 19: Generated 10 of the 10 1-4 parameter combinations 19: 19: Excluding 2 bonded neighbours molecule type 'SOL' 19: 19: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 19: Analysing residue names: 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data 19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (7 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: 19: For a correct single-point energy evaluation with nsteps = 0, use 19: continuation = yes to avoid constraining the input coordinates. 19: 19: Generating 1-4 interactions: fudge = 0.5 19: Number of degrees of freedom in T-Coupling group rest is 21.00 19: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 19: 19: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: 19: NVE simulation with an initial temperature of zero: will use a Verlet 19: buffer of 10%. Check your energy drift! 19: 19: 19: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: 19: You are using a plain Coulomb cut-off, which might produce artifacts. 19: You might want to consider using PME electrostatics. 19: 19: 19: 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Setting the LD random seed to 2130542511 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: 19: Generated 10 of the 10 1-4 parameter combinations 19: 19: Excluding 2 bonded neighbours molecule type 'SOL' 19: 19: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 19: Analysing residue names: 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data 19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (3 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: 19: For a correct single-point energy evaluation with nsteps = 0, use 19: continuation = yes to avoid constraining the input coordinates. 19: 19: Generating 1-4 interactions: fudge = 0.5 19: Number of degrees of freedom in T-Coupling group rest is 63.00 19: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 19: 19: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: 19: NVE simulation: will use the initial temperature of 129.093 K for 19: determining the Verlet buffer size 19: 19: 19: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: 19: You are using a plain Coulomb cut-off, which might produce artifacts. 19: You might want to consider using PME electrostatics. 19: 19: 19: 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Setting the LD random seed to -1379239080 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: 19: Generated 2145 of the 2145 1-4 parameter combinations 19: 19: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 19: 19: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 19: Analysing residue names: 19: There are: 3 Protein residues 19: Analysing Protein... 19: 19: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 129.093 K 19: 19: Calculated rlist for 1x1 atom pair-list as 1.021 nm, buffer size 0.021 nm 19: 19: Set rlist, assuming 4x4 atom pair-list, to 1.013 nm, buffer size 0.013 nm 19: 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data 19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (10 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: 19: For a correct single-point energy evaluation with nsteps = 0, use 19: continuation = yes to avoid constraining the input coordinates. 19: 19: Generating 1-4 interactions: fudge = 0.5 19: 19: NOTE 2 [file unknown]: 19: You are using constraints on all bonds, whereas the forcefield has been 19: parametrized only with constraints involving hydrogen atoms. We suggest 19: using constraints = h-bonds instead, this will also improve performance. 19: 19: 19: NOTE 3 [file unknown]: 19: For energy conservation with LINCS, lincs_iter should be 2 or larger. 19: 19: 19: Number of degrees of freedom in T-Coupling group rest is 42.00 19: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 19: 19: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: 19: NVE simulation: will use the initial temperature of 193.640 K for 19: determining the Verlet buffer size 19: 19: 19: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: 19: You are using a plain Coulomb cut-off, which might produce artifacts. 19: You might want to consider using PME electrostatics. 19: 19: 19: 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Setting the LD random seed to -67242371 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: 19: Generated 2145 of the 2145 1-4 parameter combinations 19: 19: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 19: 19: turning all bonds into constraints... 19: 19: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 19: Analysing residue names: 19: There are: 3 Protein residues 19: Analysing Protein... 19: 19: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 193.64 K 19: 19: Calculated rlist for 1x1 atom pair-list as 1.023 nm, buffer size 0.023 nm 19: 19: Set rlist, assuming 4x4 atom pair-list, to 1.015 nm, buffer size 0.015 nm 19: 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data 19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (9 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: 19: For a correct single-point energy evaluation with nsteps = 0, use 19: continuation = yes to avoid constraining the input coordinates. 19: 19: Number of degrees of freedom in T-Coupling group rest is 45.00 19: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 19: 19: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: 19: NVE simulation with an initial temperature of zero: will use a Verlet 19: buffer of 10%. Check your energy drift! 19: 19: 19: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: 19: You are using a plain Coulomb cut-off, which might produce artifacts. 19: You might want to consider using PME electrostatics. 19: 19: 19: 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Setting the LD random seed to -68202755 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: 19: Excluding 3 bonded neighbours molecule type 'VSTEST' 19: 19: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 19: 19: Cleaning up constraints and constant bonded interactions with virtual sites 19: Analysing residue names: 19: There are: 1 Other residues 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data 19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (2 ms) 19: [----------] 7 tests from QMMMTopologyPreprocessorTest (36 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters 19: [ OK ] QMMMOptionsTest.DefaultParameters (0 ms) 19: [ RUN ] QMMMOptionsTest.OptionSetsActive 19: [ OK ] QMMMOptionsTest.OptionSetsActive (0 ms) 19: [ RUN ] QMMMOptionsTest.OutputNoDefaultValuesWhenInactive 19: [ OK ] QMMMOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 19: [ RUN ] QMMMOptionsTest.OutputDefaultValuesWhenActive 19: [ OK ] QMMMOptionsTest.OutputDefaultValuesWhenActive (0 ms) 19: [ RUN ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup 19: [ OK ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) 19: [ RUN ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup 19: [ OK ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup (0 ms) 19: [ RUN ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup 19: [ OK ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup (0 ms) 19: [ RUN ] QMMMOptionsTest.InternalsToKvtAndBack 19: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 19: [ RUN ] QMMMOptionsTest.CP2KInputProcessing 19: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) 19: [----------] 9 tests from QMMMOptionsTest (1 ms total) 19: 19: [----------] 1 test from QMMMForceProviderTest 19: [ RUN ] QMMMForceProviderTest.CanConstructOrNot 19: [ OK ] QMMMForceProviderTest.CanConstructOrNot (0 ms) 19: [----------] 1 test from QMMMForceProviderTest (0 ms total) 19: 19: [----------] 1 test from QMMMTest 19: [ RUN ] QMMMTest.ForceProviderLackingInputThrows 19: [ OK ] QMMMTest.ForceProviderLackingInputThrows (0 ms) 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down 19: [==========] 21 tests from 5 test suites ran. (38 ms total) 19: [ PASSED ] 21 tests. 19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.05 sec test 20 Start 20: ColvarsAppliedForcesUnitTest 20: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/colvars_applied_forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/ColvarsAppliedForcesUnitTest.xml" 20: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests 20: Test timeout computed to be: 30 20: [==========] Running 16 tests from 4 test suites. 20: [----------] Global test environment set-up. 20: [----------] 1 test from ColvarsTest 20: [ RUN ] ColvarsTest.ForceProviderLackingInputThrows 20: [ OK ] ColvarsTest.ForceProviderLackingInputThrows (0 ms) 20: [----------] 1 test from ColvarsTest (0 ms total) 20: 20: [----------] 6 tests from ColvarsOptionsTest 20: [ RUN ] ColvarsOptionsTest.OutputNoDefaultValuesWhenInactive 20: [ OK ] ColvarsOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 20: [ RUN ] ColvarsOptionsTest.OutputDefaultValuesWhenActive 20: [ OK ] ColvarsOptionsTest.OutputDefaultValuesWhenActive (0 ms) 20: [ RUN ] ColvarsOptionsTest.OutputValuesWhenActive 20: [ OK ] ColvarsOptionsTest.OutputValuesWhenActive (0 ms) 20: [ RUN ] ColvarsOptionsTest.OptionSetsActive 20: [ OK ] ColvarsOptionsTest.OptionSetsActive (0 ms) 20: [ RUN ] ColvarsOptionsTest.InternalsToKvtAndBack 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.mdp]: 20: For a correct single-point energy evaluation with nsteps = 0, use 20: continuation = yes to avoid constraining the input coordinates. 20: 20: Generating 1-4 interactions: fudge = 0.5 20: Number of degrees of freedom in T-Coupling group rest is 21.00 20: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 20: 20: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.mdp]: 20: NVE simulation with an initial temperature of zero: will use a Verlet 20: buffer of 10%. Check your energy drift! 20: 20: 20: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.mdp]: 20: You are using a plain Coulomb cut-off, which might produce artifacts. 20: You might want to consider using PME electrostatics. 20: 20: 20: 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Setting the LD random seed to -1343228993 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: 20: Generated 10 of the 10 1-4 parameter combinations 20: 20: Excluding 2 bonded neighbours molecule type 'SOL' 20: 20: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 20: Analysing residue names: 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data 20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (4 ms) 20: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 20: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) 20: [----------] 6 tests from ColvarsOptionsTest (5 ms total) 20: 20: [----------] 4 tests from ColvarsPreProcessorTest 20: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.mdp]: 20: For a correct single-point energy evaluation with nsteps = 0, use 20: continuation = yes to avoid constraining the input coordinates. 20: 20: Generating 1-4 interactions: fudge = 0.5 20: Number of degrees of freedom in T-Coupling group rest is 21.00 20: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 20: 20: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.mdp]: 20: NVE simulation with an initial temperature of zero: will use a Verlet 20: buffer of 10%. Check your energy drift! 20: 20: 20: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.mdp]: 20: You are using a plain Coulomb cut-off, which might produce artifacts. 20: You might want to consider using PME electrostatics. 20: 20: 20: 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Setting the LD random seed to -197698 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: 20: Generated 10 of the 10 1-4 parameter combinations 20: 20: Excluding 2 bonded neighbours molecule type 'SOL' 20: 20: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 20: Analysing residue names: 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data 20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (2 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: 20: For a correct single-point energy evaluation with nsteps = 0, use 20: continuation = yes to avoid constraining the input coordinates. 20: 20: Generating 1-4 interactions: fudge = 0.5 20: Number of degrees of freedom in T-Coupling group rest is 21.00 20: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 20: 20: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: 20: NVE simulation with an initial temperature of zero: will use a Verlet 20: buffer of 10%. Check your energy drift! 20: 20: 20: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: 20: You are using a plain Coulomb cut-off, which might produce artifacts. 20: You might want to consider using PME electrostatics. 20: 20: 20: 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Setting the LD random seed to 670562997 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: 20: Generated 10 of the 10 1-4 parameter combinations 20: 20: Excluding 2 bonded neighbours molecule type 'SOL' 20: 20: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 20: Analysing residue names: 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data 20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (17 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: 20: For a correct single-point energy evaluation with nsteps = 0, use 20: continuation = yes to avoid constraining the input coordinates. 20: 20: Generating 1-4 interactions: fudge = 0.5 20: Number of degrees of freedom in T-Coupling group rest is 21.00 20: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 20: 20: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: 20: NVE simulation with an initial temperature of zero: will use a Verlet 20: buffer of 10%. Check your energy drift! 20: 20: 20: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: 20: You are using a plain Coulomb cut-off, which might produce artifacts. 20: You might want to consider using PME electrostatics. 20: 20: 20: 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Setting the LD random seed to -738559011 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: 20: Generated 10 of the 10 1-4 parameter combinations 20: 20: Excluding 2 bonded neighbours molecule type 'SOL' 20: 20: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 20: Analysing residue names: 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data 20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (3 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: 20: For a correct single-point energy evaluation with nsteps = 0, use 20: continuation = yes to avoid constraining the input coordinates. 20: 20: Generating 1-4 interactions: fudge = 0.5 20: Number of degrees of freedom in T-Coupling group rest is 21.00 20: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 20: 20: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: 20: NVE simulation with an initial temperature of zero: will use a Verlet 20: buffer of 10%. Check your energy drift! 20: 20: 20: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: 20: You are using a plain Coulomb cut-off, which might produce artifacts. 20: You might want to consider using PME electrostatics. 20: 20: 20: 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Setting the LD random seed to -1812037907 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: 20: Generated 10 of the 10 1-4 parameter combinations 20: 20: Excluding 2 bonded neighbours molecule type 'SOL' 20: 20: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 20: Analysing residue names: 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data 20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (3 ms) 20: [----------] 4 tests from ColvarsPreProcessorTest (27 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot 20: [ OK ] ColvarsForceProviderTest.CanConstructOrNot (0 ms) 20: [ RUN ] ColvarsForceProviderTest.SimpleInputs 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.mdp]: 20: For a correct single-point energy evaluation with nsteps = 0, use 20: continuation = yes to avoid constraining the input coordinates. 20: 20: Generating 1-4 interactions: fudge = 0.5 20: Number of degrees of freedom in T-Coupling group rest is 21.00 20: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 20: 20: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.mdp]: 20: NVE simulation with an initial temperature of zero: will use a Verlet 20: buffer of 10%. Check your energy drift! 20: 20: 20: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.mdp]: 20: You are using a plain Coulomb cut-off, which might produce artifacts. 20: You might want to consider using PME electrostatics. 20: 20: 20: 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Setting the LD random seed to -316669958 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: 20: Generated 10 of the 10 1-4 parameter combinations 20: 20: Excluding 2 bonded neighbours molecule type 'SOL' 20: 20: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 20: Analysing residue names: 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data 20: [ OK ] ColvarsForceProviderTest.SimpleInputs (3 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: 20: For a correct single-point energy evaluation with nsteps = 0, use 20: continuation = yes to avoid constraining the input coordinates. 20: 20: Generating 1-4 interactions: fudge = 0.5 20: Number of degrees of freedom in T-Coupling group rest is 21.00 20: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 20: 20: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: 20: NVE simulation with an initial temperature of zero: will use a Verlet 20: buffer of 10%. Check your energy drift! 20: 20: 20: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: 20: You are using a plain Coulomb cut-off, which might produce artifacts. 20: You might want to consider using PME electrostatics. 20: 20: 20: 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Setting the LD random seed to -4982949 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: 20: Generated 10 of the 10 1-4 parameter combinations 20: 20: Excluding 2 bonded neighbours molecule type 'SOL' 20: 20: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 20: Analysing residue names: 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data 20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (4 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: 20: For a correct single-point energy evaluation with nsteps = 0, use 20: continuation = yes to avoid constraining the input coordinates. 20: 20: Generating 1-4 interactions: fudge = 0.5 20: Number of degrees of freedom in T-Coupling group rest is 21.00 20: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 20: 20: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: 20: NVE simulation with an initial temperature of zero: will use a Verlet 20: buffer of 10%. Check your energy drift! 20: 20: 20: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: 20: You are using a plain Coulomb cut-off, which might produce artifacts. 20: You might want to consider using PME electrostatics. 20: 20: 20: 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Setting the LD random seed to -65742 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: 20: Generated 10 of the 10 1-4 parameter combinations 20: 20: Excluding 2 bonded neighbours molecule type 'SOL' 20: 20: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 20: Analysing residue names: 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data 20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (15 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: 20: For a correct single-point energy evaluation with nsteps = 0, use 20: continuation = yes to avoid constraining the input coordinates. 20: 20: Generating 1-4 interactions: fudge = 0.5 20: Number of degrees of freedom in T-Coupling group rest is 66.00 20: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 20: 20: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: 20: NVE simulation: will use the initial temperature of 300.368 K for 20: determining the Verlet buffer size 20: 20: 20: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: 20: You are using a plain Coulomb cut-off, which might produce artifacts. 20: You might want to consider using PME electrostatics. 20: 20: 20: 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Setting the LD random seed to -1711280514 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: 20: Generated 2211 of the 2211 1-4 parameter combinations 20: 20: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 20: 20: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 20: Analysing residue names: 20: There are: 2 Protein residues 20: Analysing Protein... 20: 20: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K 20: 20: Calculated rlist for 1x1 atom pair-list as 1.048 nm, buffer size 0.048 nm 20: 20: Set rlist, assuming 4x4 atom pair-list, to 1.036 nm, buffer size 0.036 nm 20: 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data 20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (19 ms) 20: [----------] 5 tests from ColvarsForceProviderTest (42 ms total) 20: 20: [----------] Global test environment tear-down 20: [==========] 16 tests from 4 test suites ran. (75 ms total) 20: [ PASSED ] 16 tests. 20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.09 sec test 21 Start 21: PlumedAppliedForcesUnitTests 21: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/plumed_applied_forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/PlumedAppliedForcesUnitTests.xml" 21: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests 21: Test timeout computed to be: 30 21: [==========] Running 8 tests from 1 test suite. 21: [----------] Global test environment set-up. 21: [----------] 8 tests from PlumedOptionsTest 21: [ RUN ] PlumedOptionsTest.defaultConstructor 21: [ OK ] PlumedOptionsTest.defaultConstructor (0 ms) 21: [ RUN ] PlumedOptionsTest.setTimeStep 21: [ OK ] PlumedOptionsTest.setTimeStep (0 ms) 21: [ RUN ] PlumedOptionsTest.setStartingBehavior 21: [ OK ] PlumedOptionsTest.setStartingBehavior (0 ms) 21: [ RUN ] PlumedOptionsTest.setPlumedFile 21: [ OK ] PlumedOptionsTest.setPlumedFile (0 ms) 21: [ RUN ] PlumedOptionsTest.setPlumedFileNotSet 21: [ OK ] PlumedOptionsTest.setPlumedFileNotSet (0 ms) 21: [ RUN ] PlumedOptionsTest.setEnsembleTemperature_data 21: [ OK ] PlumedOptionsTest.setEnsembleTemperature_data (0 ms) 21: [ RUN ] PlumedOptionsTest.setEnsembleTemperature_notConstant 21: [ OK ] PlumedOptionsTest.setEnsembleTemperature_notConstant (0 ms) 21: [ RUN ] PlumedOptionsTest.setTopology 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_4water.mdp]: 21: For a correct single-point energy evaluation with nsteps = 0, use 21: continuation = yes to avoid constraining the input coordinates. 21: 21: Generating 1-4 interactions: fudge = 0.5 21: Number of degrees of freedom in T-Coupling group rest is 21.00 21: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 21: 21: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_4water.mdp]: 21: NVE simulation with an initial temperature of zero: will use a Verlet 21: buffer of 10%. Check your energy drift! 21: 21: 21: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_4water.mdp]: 21: You are using a plain Coulomb cut-off, which might produce artifacts. 21: You might want to consider using PME electrostatics. 21: 21: 21: 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_angles1.mdp]: 21: For a correct single-point energy evaluation with nsteps = 0, use 21: continuation = yes to avoid constraining the input coordinates. 21: 21: 21: NOTE 2 [file angles1.top, line 72]: 21: In moleculetype 'butane' 4 atoms are not bound by a potential or 21: constraint to any other atom in the same moleculetype. Although 21: technically this might not cause issues in a simulation, this often means 21: that the user forgot to add a bond/potential/constraint or put multiple 21: molecules in the same moleculetype definition by mistake. Run with -v to 21: get information for each atom. 21: 21: Number of degrees of freedom in T-Coupling group rest is 9.00 21: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 21: 21: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_angles1.mdp]: 21: NVE simulation: will use the initial temperature of 238.919 K for 21: determining the Verlet buffer size 21: 21: 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_angles1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_angles1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon5832.mdp]: 21: For a correct single-point energy evaluation with nsteps = 0, use 21: continuation = yes to avoid constraining the input coordinates. 21: 21: Number of degrees of freedom in T-Coupling group rest is 17493.00 21: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 21: 21: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon5832.mdp]: 21: NVE simulation: will use the initial temperature of 67.983 K for 21: determining the Verlet buffer size 21: 21: 21: There were 2 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon5832.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon5832.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon4.mdp]: 21: For a correct single-point energy evaluation with nsteps = 0, use 21: continuation = yes to avoid constraining the input coordinates. 21: 21: Number of degrees of freedom in T-Coupling group rest is 9.00 21: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 21: 21: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon4.mdp]: 21: NVE simulation with an initial temperature of zero: will use a Verlet 21: buffer of 10%. Check your energy drift! 21: 21: 21: There were 2 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_dipoles.mdp]: 21: For a correct single-point energy evaluation with nsteps = 0, use 21: continuation = yes to avoid constraining the input coordinates. 21: 21: Number of degrees of freedom in T-Coupling group rest is 9.00 21: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 21: 21: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_dipoles.mdp]: 21: NVE simulation with an initial temperature of zero: will use a Verlet 21: buffer of 10%. Check your energy drift! 21: 21: 21: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_dipoles.mdp]: 21: You are using a plain Coulomb cut-off, which might produce artifacts. 21: You might want to consider using PME electrostatics. 21: 21: 21: 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_dipoles.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_dipoles.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.mdp]: 21: For a correct single-point energy evaluation with nsteps = 0, use 21: continuation = yes to avoid constraining the input coordinates. 21: 21: Generating 1-4 interactions: fudge = 0.5 21: Number of degrees of freedom in T-Coupling group rest is 18.00 21: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 21: 21: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.mdp]: 21: NVE simulation: will use the initial temperature of 135.187 K for 21: determining the Verlet buffer size 21: 21: 21: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.mdp]: 21: You are using a plain Coulomb cut-off, which might produce artifacts. 21: You might want to consider using PME electrostatics. 21: 21: 21: 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 21: Setting the LD random seed to -609046561 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: 21: Generated 10 of the 10 1-4 parameter combinations 21: 21: Excluding 2 bonded neighbours molecule type 'SOL' 21: 21: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 21: Analysing residue names: 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data 21: Setting the LD random seed to -348488198 21: 21: Generated 3 of the 3 non-bonded parameter combinations 21: 21: Excluding 3 bonded neighbours molecule type 'butane' 21: 21: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/angles1.gro' 21: Analysing residue names: 21: There are: 1 Other residues 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 238.919 K 21: 21: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 21: 21: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 21: 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data 21: Setting the LD random seed to -280046094 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: 21: Excluding 1 bonded neighbours molecule type 'Argon' 21: 21: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon5832.gro' 21: Analysing residue names: 21: There are: 5832 Other residues 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 67.9831 K 21: 21: Calculated rlist for 1x1 atom pair-list as 1.001 nm, buffer size 0.001 nm 21: 21: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 21: 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data 21: Setting the LD random seed to -268457053 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: 21: Excluding 1 bonded neighbours molecule type 'ArgonA' 21: 21: Excluding 1 bonded neighbours molecule type 'ArgonB' 21: 21: Excluding 1 bonded neighbours molecule type 'ArgonC' 21: 21: Excluding 1 bonded neighbours molecule type 'ArgonD' 21: 21: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 21: Analysing residue names: 21: There are: 4 Other residues 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data 21: Setting the LD random seed to 2071920375 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: 21: Excluding 1 bonded neighbours molecule type 'Dipole' 21: 21: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/dipoles.gro', all velocities are zero 21: Analysing residue names: 21: There are: 2 Other residues 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data 21: Setting the LD random seed to -403898497 21: 21: Generated 331705 of the 331705 non-bonded parameter combinations 21: 21: Generated 331705 of the 331705 1-4 parameter combinations 21: 21: Excluding 2 bonded neighbours molecule type 'SOL' 21: 21: Excluding 3 bonded neighbours molecule type 'methane' 21: 21: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 21: Analysing residue names: 21: There are: 1 Water residues 21: There are: 1 Other residues 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 135.187 K 21: 21: Calculated rlist for 1x1 atom pair-list as 1.020 nm, buffer size 0.020 nm 21: 21: Set rlist, assuming 4x4 atom pair-list, to 1.013 nm, buffer size 0.013 nm 21: 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data 21: [ OK ] PlumedOptionsTest.setTopology (330 ms) 21: [----------] 8 tests from PlumedOptionsTest (330 ms total) 21: 21: [----------] Global test environment tear-down 21: [==========] 8 tests from 1 test suite ran. (331 ms total) 21: [ PASSED ] 8 tests. 21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.35 sec test 22 Start 22: PlumedMDTests 22: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/plumed_md-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/PlumedMDTests.xml" 22: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests 22: Test timeout computed to be: 600 22: [==========] Running 2 tests from 1 test suite. 22: [----------] Global test environment set-up. 22: [----------] 2 tests from SimplePlumedMD/PlumedRun 22: [ RUN ] SimplePlumedMD/PlumedRun.PlumedSees/0 22: ./src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp:92: Skipped 22: The GMX_TEST_PLUMED_KERNEL_IS_AVAILABLE environment variable is not set, and the PLUMED kernel was not found. 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 (0 ms) 22: [ RUN ] SimplePlumedMD/PlumedRun.PlumedDoes/0 22: ./src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp:92: Skipped 22: The GMX_TEST_PLUMED_KERNEL_IS_AVAILABLE environment variable is not set, and the PLUMED kernel was not found. 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 (0 ms) 22: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 22: 22: [----------] Global test environment tear-down 22: [==========] 2 tests from 1 test suite ran. (28 ms total) 22: [ PASSED ] 0 tests. 22: [ SKIPPED ] 2 tests, listed below: 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 22/92 Test #22: PlumedMDTests ............................. Passed 0.04 sec test 23 Start 23: NNPotAppliedForcesUnitTest 23: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/nnpot_applied_forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/NNPotAppliedForcesUnitTest.xml" 23: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests 23: Test timeout computed to be: 30 23: [==========] Running 12 tests from 4 test suites. 23: [----------] Global test environment set-up. 23: [----------] 1 test from NNPotTest 23: [ RUN ] NNPotTest.ForceProviderLackingInputThrows 23: [ OK ] NNPotTest.ForceProviderLackingInputThrows (0 ms) 23: [----------] 1 test from NNPotTest (0 ms total) 23: 23: [----------] 5 tests from NNPotOptionsTest 23: [ RUN ] NNPotOptionsTest.DefaultParameters 23: [ OK ] NNPotOptionsTest.DefaultParameters (0 ms) 23: [ RUN ] NNPotOptionsTest.OptionSetsActive 23: [ OK ] NNPotOptionsTest.OptionSetsActive (0 ms) 23: [ RUN ] NNPotOptionsTest.OutputNoDefaultValuesWhenInactive 23: [ OK ] NNPotOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 23: [ RUN ] NNPotOptionsTest.OutputDefaultValuesWhenActive 23: [ OK ] NNPotOptionsTest.OutputDefaultValuesWhenActive (0 ms) 23: [ RUN ] NNPotOptionsTest.InternalsToKvtAndBack 23: [ OK ] NNPotOptionsTest.InternalsToKvtAndBack (0 ms) 23: [----------] 5 tests from NNPotOptionsTest (0 ms total) 23: 23: [----------] 5 tests from NNPotTopologyPreprocessorTest 23: [ RUN ] NNPotTopologyPreprocessorTest.CanConstruct 23: [ OK ] NNPotTopologyPreprocessorTest.CanConstruct (0 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.mdp]: 23: For a correct single-point energy evaluation with nsteps = 0, use 23: continuation = yes to avoid constraining the input coordinates. 23: 23: Generating 1-4 interactions: fudge = 0.5 23: Number of degrees of freedom in T-Coupling group rest is 21.00 23: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 23: 23: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.mdp]: 23: NVE simulation with an initial temperature of zero: will use a Verlet 23: buffer of 10%. Check your energy drift! 23: 23: 23: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.mdp]: 23: You are using a plain Coulomb cut-off, which might produce artifacts. 23: You might want to consider using PME electrostatics. 23: 23: 23: 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 23: Setting the LD random seed to -92283137 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: 23: Generated 10 of the 10 1-4 parameter combinations 23: 23: Excluding 2 bonded neighbours molecule type 'SOL' 23: 23: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 23: Analysing residue names: 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data 23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (3 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: 23: For a correct single-point energy evaluation with nsteps = 0, use 23: continuation = yes to avoid constraining the input coordinates. 23: 23: Generating 1-4 interactions: fudge = 0.5 23: Number of degrees of freedom in T-Coupling group rest is 21.00 23: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 23: 23: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: 23: NVE simulation with an initial temperature of zero: will use a Verlet 23: buffer of 10%. Check your energy drift! 23: 23: 23: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: 23: You are using a plain Coulomb cut-off, which might produce artifacts. 23: You might want to consider using PME electrostatics. 23: 23: 23: 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 23: Setting the LD random seed to 516946930 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: 23: Generated 10 of the 10 1-4 parameter combinations 23: 23: Excluding 2 bonded neighbours molecule type 'SOL' 23: 23: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 23: Analysing residue names: 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data 23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (47 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: 23: For a correct single-point energy evaluation with nsteps = 0, use 23: continuation = yes to avoid constraining the input coordinates. 23: 23: Generating 1-4 interactions: fudge = 0.5 23: Number of degrees of freedom in T-Coupling group rest is 63.00 23: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 23: 23: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: 23: NVE simulation: will use the initial temperature of 129.093 K for 23: determining the Verlet buffer size 23: 23: 23: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: 23: You are using a plain Coulomb cut-off, which might produce artifacts. 23: You might want to consider using PME electrostatics. 23: 23: 23: 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 23: Setting the LD random seed to -1074137089 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: 23: Generated 2145 of the 2145 1-4 parameter combinations 23: 23: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 23: 23: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 23: Analysing residue names: 23: There are: 3 Protein residues 23: Analysing Protein... 23: 23: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 129.093 K 23: 23: Calculated rlist for 1x1 atom pair-list as 1.021 nm, buffer size 0.021 nm 23: 23: Set rlist, assuming 4x4 atom pair-list, to 1.013 nm, buffer size 0.013 nm 23: 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data 23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (11 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: 23: For a correct single-point energy evaluation with nsteps = 0, use 23: continuation = yes to avoid constraining the input coordinates. 23: 23: Generating 1-4 interactions: fudge = 0.5 23: 23: NOTE 2 [file unknown]: 23: You are using constraints on all bonds, whereas the forcefield has been 23: parametrized only with constraints involving hydrogen atoms. We suggest 23: using constraints = h-bonds instead, this will also improve performance. 23: 23: 23: NOTE 3 [file unknown]: 23: For energy conservation with LINCS, lincs_iter should be 2 or larger. 23: 23: 23: Number of degrees of freedom in T-Coupling group rest is 42.00 23: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 23: 23: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: 23: NVE simulation: will use the initial temperature of 193.640 K for 23: determining the Verlet buffer size 23: 23: 23: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: 23: You are using a plain Coulomb cut-off, which might produce artifacts. 23: You might want to consider using PME electrostatics. 23: 23: 23: 23: There were 5 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 23: Setting the LD random seed to -212377381 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: 23: Generated 2145 of the 2145 1-4 parameter combinations 23: 23: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 23: 23: turning all bonds into constraints... 23: 23: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 23: Analysing residue names: 23: There are: 3 Protein residues 23: Analysing Protein... 23: 23: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 193.64 K 23: 23: Calculated rlist for 1x1 atom pair-list as 1.023 nm, buffer size 0.023 nm 23: 23: Set rlist, assuming 4x4 atom pair-list, to 1.015 nm, buffer size 0.015 nm 23: 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data 23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (17 ms) 23: [----------] 5 tests from NNPotTopologyPreprocessorTest (79 ms total) 23: 23: [----------] 1 test from NNPotForceProviderTest 23: [ RUN ] NNPotForceProviderTest.CanConstruct 23: [ OK ] NNPotForceProviderTest.CanConstruct (0 ms) 23: [----------] 1 test from NNPotForceProviderTest (0 ms total) 23: 23: [----------] Global test environment tear-down 23: [==========] 12 tests from 4 test suites ran. (81 ms total) 23: [ PASSED ] 12 tests. 23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.11 sec test 24 Start 24: AppliedForcesUnitTest 24: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/applied_forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/AppliedForcesUnitTest.xml" 24: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/tests 24: Test timeout computed to be: 30 24: [==========] Running 3 tests from 1 test suite. 24: [----------] Global test environment set-up. 24: [----------] 3 tests from ElectricFieldTest 24: [ RUN ] ElectricFieldTest.Static 24: [ OK ] ElectricFieldTest.Static (0 ms) 24: [ RUN ] ElectricFieldTest.Oscillating 24: [ OK ] ElectricFieldTest.Oscillating (0 ms) 24: [ RUN ] ElectricFieldTest.Pulsed 24: [ OK ] ElectricFieldTest.Pulsed (0 ms) 24: [----------] 3 tests from ElectricFieldTest (0 ms total) 24: 24: [----------] Global test environment tear-down 24: [==========] 3 tests from 1 test suite ran. (0 ms total) 24: [ PASSED ] 3 tests. 24/92 Test #24: AppliedForcesUnitTest ..................... Passed 0.01 sec test 25 Start 25: ListedForcesTest 25: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/listed_forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/ListedForcesTest.xml" 25: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests 25: Test timeout computed to be: 30 25: [==========] Running 132 tests from 9 test suites. 25: [----------] Global test environment set-up. 25: [----------] 24 tests from Bond/ListedForcesTest 25: [ RUN ] Bond/ListedForcesTest.Ifunc/0 25: [ OK ] Bond/ListedForcesTest.Ifunc/0 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/1 25: [ OK ] Bond/ListedForcesTest.Ifunc/1 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/2 25: [ OK ] Bond/ListedForcesTest.Ifunc/2 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/3 25: [ OK ] Bond/ListedForcesTest.Ifunc/3 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/4 25: [ OK ] Bond/ListedForcesTest.Ifunc/4 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/5 25: [ OK ] Bond/ListedForcesTest.Ifunc/5 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/6 25: [ OK ] Bond/ListedForcesTest.Ifunc/6 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/7 25: [ OK ] Bond/ListedForcesTest.Ifunc/7 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/8 25: [ OK ] Bond/ListedForcesTest.Ifunc/8 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/9 25: [ OK ] Bond/ListedForcesTest.Ifunc/9 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/10 25: [ OK ] Bond/ListedForcesTest.Ifunc/10 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/11 25: [ OK ] Bond/ListedForcesTest.Ifunc/11 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/12 25: [ OK ] Bond/ListedForcesTest.Ifunc/12 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/13 25: [ OK ] Bond/ListedForcesTest.Ifunc/13 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/14 25: [ OK ] Bond/ListedForcesTest.Ifunc/14 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/15 25: [ OK ] Bond/ListedForcesTest.Ifunc/15 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/16 25: [ OK ] Bond/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/17 25: [ OK ] Bond/ListedForcesTest.Ifunc/17 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/18 25: [ OK ] Bond/ListedForcesTest.Ifunc/18 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/19 25: [ OK ] Bond/ListedForcesTest.Ifunc/19 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/20 25: [ OK ] Bond/ListedForcesTest.Ifunc/20 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/21 25: [ OK ] Bond/ListedForcesTest.Ifunc/21 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/22 25: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/23 25: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) 25: [----------] 24 tests from Bond/ListedForcesTest (4 ms total) 25: 25: [----------] 33 tests from Angle/ListedForcesTest 25: [ RUN ] Angle/ListedForcesTest.Ifunc/0 25: [ OK ] Angle/ListedForcesTest.Ifunc/0 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/1 25: [ OK ] Angle/ListedForcesTest.Ifunc/1 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/2 25: [ OK ] Angle/ListedForcesTest.Ifunc/2 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/3 25: [ OK ] Angle/ListedForcesTest.Ifunc/3 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/4 25: [ OK ] Angle/ListedForcesTest.Ifunc/4 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/5 25: [ OK ] Angle/ListedForcesTest.Ifunc/5 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/6 25: [ OK ] Angle/ListedForcesTest.Ifunc/6 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/7 25: [ OK ] Angle/ListedForcesTest.Ifunc/7 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/8 25: [ OK ] Angle/ListedForcesTest.Ifunc/8 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/9 25: [ OK ] Angle/ListedForcesTest.Ifunc/9 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/10 25: [ OK ] Angle/ListedForcesTest.Ifunc/10 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/11 25: [ OK ] Angle/ListedForcesTest.Ifunc/11 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/12 25: [ OK ] Angle/ListedForcesTest.Ifunc/12 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/13 25: [ OK ] Angle/ListedForcesTest.Ifunc/13 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/14 25: [ OK ] Angle/ListedForcesTest.Ifunc/14 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/15 25: [ OK ] Angle/ListedForcesTest.Ifunc/15 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/16 25: [ OK ] Angle/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/17 25: [ OK ] Angle/ListedForcesTest.Ifunc/17 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/18 25: [ OK ] Angle/ListedForcesTest.Ifunc/18 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/19 25: [ OK ] Angle/ListedForcesTest.Ifunc/19 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/20 25: [ OK ] Angle/ListedForcesTest.Ifunc/20 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/21 25: [ OK ] Angle/ListedForcesTest.Ifunc/21 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/22 25: [ OK ] Angle/ListedForcesTest.Ifunc/22 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/23 25: [ OK ] Angle/ListedForcesTest.Ifunc/23 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/24 25: [ OK ] Angle/ListedForcesTest.Ifunc/24 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/25 25: [ OK ] Angle/ListedForcesTest.Ifunc/25 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/26 25: [ OK ] Angle/ListedForcesTest.Ifunc/26 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/27 25: [ OK ] Angle/ListedForcesTest.Ifunc/27 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/28 25: [ OK ] Angle/ListedForcesTest.Ifunc/28 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/29 25: [ OK ] Angle/ListedForcesTest.Ifunc/29 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/30 25: [ OK ] Angle/ListedForcesTest.Ifunc/30 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/31 25: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/32 25: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) 25: [----------] 33 tests from Angle/ListedForcesTest (6 ms total) 25: 25: [----------] 18 tests from Dihedral/ListedForcesTest 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/0 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/1 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/2 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/2 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/3 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/3 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/4 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/4 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/5 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/5 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/6 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/6 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/7 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/7 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/8 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/9 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/9 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/10 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/10 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/11 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/11 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/12 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/12 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/13 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/13 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/14 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/14 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/15 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/15 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/16 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) 25: [----------] 18 tests from Dihedral/ListedForcesTest (3 ms total) 25: 25: [----------] 12 tests from Polarize/ListedForcesTest 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 25: [ OK ] Polarize/ListedForcesTest.Ifunc/0 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/1 25: [ OK ] Polarize/ListedForcesTest.Ifunc/1 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/2 25: [ OK ] Polarize/ListedForcesTest.Ifunc/2 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/3 25: [ OK ] Polarize/ListedForcesTest.Ifunc/3 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/4 25: [ OK ] Polarize/ListedForcesTest.Ifunc/4 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/5 25: [ OK ] Polarize/ListedForcesTest.Ifunc/5 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/6 25: [ OK ] Polarize/ListedForcesTest.Ifunc/6 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/7 25: [ OK ] Polarize/ListedForcesTest.Ifunc/7 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/8 25: [ OK ] Polarize/ListedForcesTest.Ifunc/8 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/9 25: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/10 25: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 25: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) 25: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total) 25: 25: [----------] 18 tests from Restraints/ListedForcesTest 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 25: [ OK ] Restraints/ListedForcesTest.Ifunc/0 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/1 25: [ OK ] Restraints/ListedForcesTest.Ifunc/1 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/2 25: [ OK ] Restraints/ListedForcesTest.Ifunc/2 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/3 25: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/4 25: [ OK ] Restraints/ListedForcesTest.Ifunc/4 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/5 25: [ OK ] Restraints/ListedForcesTest.Ifunc/5 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/6 25: [ OK ] Restraints/ListedForcesTest.Ifunc/6 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/7 25: [ OK ] Restraints/ListedForcesTest.Ifunc/7 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/8 25: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/9 25: [ OK ] Restraints/ListedForcesTest.Ifunc/9 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/10 25: [ OK ] Restraints/ListedForcesTest.Ifunc/10 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/11 25: [ OK ] Restraints/ListedForcesTest.Ifunc/11 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/12 25: [ OK ] Restraints/ListedForcesTest.Ifunc/12 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/13 25: [ OK ] Restraints/ListedForcesTest.Ifunc/13 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/14 25: [ OK ] Restraints/ListedForcesTest.Ifunc/14 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/15 25: [ OK ] Restraints/ListedForcesTest.Ifunc/15 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/16 25: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 25: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) 25: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) 25: 25: [----------] 3 tests from BondZeroLength/ListedForcesTest 25: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 25: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/0 (0 ms) 25: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/1 25: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/1 (0 ms) 25: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/2 25: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/2 (0 ms) 25: [----------] 3 tests from BondZeroLength/ListedForcesTest (0 ms total) 25: 25: [----------] 3 tests from AngleZero/ListedForcesTest 25: [ RUN ] AngleZero/ListedForcesTest.Ifunc/0 25: [ OK ] AngleZero/ListedForcesTest.Ifunc/0 (0 ms) 25: [ RUN ] AngleZero/ListedForcesTest.Ifunc/1 25: [ OK ] AngleZero/ListedForcesTest.Ifunc/1 (0 ms) 25: [ RUN ] AngleZero/ListedForcesTest.Ifunc/2 25: [ OK ] AngleZero/ListedForcesTest.Ifunc/2 (0 ms) 25: [----------] 3 tests from AngleZero/ListedForcesTest (0 ms total) 25: 25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/0 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/0 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/1 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/1 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/2 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/2 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/3 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/3 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/4 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/4 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/5 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/5 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/6 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/6 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/7 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/7 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/8 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/8 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/9 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/9 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/10 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) 25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total) 25: 25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/1 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/1 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/2 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/2 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/3 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/3 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/4 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/4 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/5 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/5 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/6 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/6 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) 25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) 25: 25: [----------] Global test environment tear-down 25: [==========] 132 tests from 9 test suites ran. (24 ms total) 25: [ PASSED ] 132 tests. 25/92 Test #25: ListedForcesTest .......................... Passed 0.04 sec test 26 Start 26: NbnxmTests 26: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/nbnxm-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/NbnxmTests.xml" 26: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests 26: Test timeout computed to be: 30 26: [==========] Running 383 tests from 4 test suites. 26: [----------] Global test environment set-up. 26: [----------] 18 tests from KernelSetupTest 26: [ RUN ] KernelSetupTest.getCoulombKernelTypeRF 26: [ OK ] KernelSetupTest.getCoulombKernelTypeRF (0 ms) 26: [ RUN ] KernelSetupTest.getCoulombKernelTypeCut 26: [ OK ] KernelSetupTest.getCoulombKernelTypeCut (0 ms) 26: [ RUN ] KernelSetupTest.getCoulombKernelTypeTable 26: [ OK ] KernelSetupTest.getCoulombKernelTypeTable (0 ms) 26: [ RUN ] KernelSetupTest.getCoulombKernelTypeTableTwin 26: [ OK ] KernelSetupTest.getCoulombKernelTypeTableTwin (0 ms) 26: [ RUN ] KernelSetupTest.getCoulombKernelTypeEwald 26: [ OK ] KernelSetupTest.getCoulombKernelTypeEwald (0 ms) 26: [ RUN ] KernelSetupTest.getCoulombKernelTypeEwaldTwin 26: [ OK ] KernelSetupTest.getCoulombKernelTypeEwaldTwin (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutCombGeomNone 26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutCombGeomNone (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutCombGeomPotShift 26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutCombGeomPotShift (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutCombLBNone 26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutCombLBNone (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutCombLBPotShift 26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutCombLBPotShift (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutCombNoneNone 26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutCombNoneNone (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutCombNonePotShift 26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutCombNonePotShift (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutThrows 26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutThrows (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutForceSwitch 26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutForceSwitch (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypePmeGeom 26: [ OK ] KernelSetupTest.getVdwKernelTypePmeGeom (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypePmeNone 26: [ OK ] KernelSetupTest.getVdwKernelTypePmeNone (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutPotSwitch 26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutPotSwitch (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeAllCountThrows 26: [ OK ] KernelSetupTest.getVdwKernelTypeAllCountThrows (0 ms) 26: [----------] 18 tests from KernelSetupTest (0 ms total) 26: 26: [----------] 2 tests from SimdEnergyAccumulatorTest 26: [ RUN ] SimdEnergyAccumulatorTest.SingleEnergyGroupSimd4xM 26: [ OK ] SimdEnergyAccumulatorTest.SingleEnergyGroupSimd4xM (0 ms) 26: [ RUN ] SimdEnergyAccumulatorTest.EnergyGroupsSimd4xM 26: [ OK ] SimdEnergyAccumulatorTest.EnergyGroupsSimd4xM (0 ms) 26: [----------] 2 tests from SimdEnergyAccumulatorTest (0 ms total) 26: 26: [----------] 3 tests from WithParameters/CpuListDiagonalExclusionsTest 26: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0 26: [ OK ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0 (0 ms) 26: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/1 26: [ OK ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/1 (0 ms) 26: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/2 26: [ OK ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/2 (0 ms) 26: [----------] 3 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total) 26: 26: [----------] 360 tests from Combinations/NbnxmKernelTest 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 26: [----------] 360 tests from Combinations/NbnxmKernelTest (414 ms total) 26: 26: [----------] Global test environment tear-down 26: [==========] 383 tests from 4 test suites ran. (415 ms total) 26: [ PASSED ] 185 tests. 26: [ SKIPPED ] 198 tests, listed below: 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26/92 Test #26: NbnxmTests ................................ Passed 0.44 sec test 27 Start 27: NbnxmGpuTests 27: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/nbnxm-gpu-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/NbnxmGpuTests.xml" 27: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests 27: Test timeout computed to be: 30 27: [==========] Running 0 tests from 0 test suites. 27: [==========] 0 tests from 0 test suites ran. (0 ms total) 27: [ PASSED ] 0 tests. 27/92 Test #27: NbnxmGpuTests ............................. Passed 0.04 sec test 28 Start 28: CommandLineUnitTests 28: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/commandline-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/CommandLineUnitTests.xml" 28: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests 28: Test timeout computed to be: 30 28: [==========] Running 60 tests from 7 test suites. 28: [----------] Global test environment set-up. 28: [----------] 3 tests from CommandLineHelpModuleTest 28: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp 28: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (0 ms) 28: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 28: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 28: [ RUN ] CommandLineHelpModuleTest.ExportsHelp 28: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) 28: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) 28: 28: [----------] 7 tests from CommandLineHelpWriterTest 28: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes 28: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables 28: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesLongFileOptions 28: [ OK ] CommandLineHelpWriterTest.HandlesLongFileOptions (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesLongOptions 28: [ OK ] CommandLineHelpWriterTest.HandlesLongOptions (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesOptionGroups 28: [ OK ] CommandLineHelpWriterTest.HandlesOptionGroups (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesHelpText 28: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 28: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) 28: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) 28: 28: [----------] 6 tests from CommandLineModuleManagerTest 28: [ RUN ] CommandLineModuleManagerTest.RunsModule 28: [ OK ] CommandLineModuleManagerTest.RunsModule (0 ms) 28: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelp 28: [ OK ] CommandLineModuleManagerTest.RunsModuleHelp (0 ms) 28: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet 28: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet (0 ms) 28: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpWithDashH 28: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashH (0 ms) 28: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule 28: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule (0 ms) 28: [ RUN ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames 28: [ OK ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames (0 ms) 28: [----------] 6 tests from CommandLineModuleManagerTest (0 ms total) 28: 28: [----------] 13 tests from CommandLineParserTest 28: [ RUN ] CommandLineParserTest.HandlesSingleValues 28: [ OK ] CommandLineParserTest.HandlesSingleValues (0 ms) 28: [ RUN ] CommandLineParserTest.HandlesBooleanWithoutArgument 28: [ OK ] CommandLineParserTest.HandlesBooleanWithoutArgument (0 ms) 28: [ RUN ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument 28: [ OK ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument (0 ms) 28: [ RUN ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument 28: [ OK ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument (0 ms) 28: [ RUN ] CommandLineParserTest.HandlesNegativeNumbers 28: [ OK ] CommandLineParserTest.HandlesNegativeNumbers (0 ms) 28: [ RUN ] CommandLineParserTest.HandlesString 28: [ OK ] CommandLineParserTest.HandlesString (0 ms) 28: [ RUN ] CommandLineParserTest.RejectsStringWithMultipleValues 28: [ OK ] CommandLineParserTest.RejectsStringWithMultipleValues (0 ms) 28: [ RUN ] CommandLineParserTest.HandlesDoubleDashOptionPrefix 28: [ OK ] CommandLineParserTest.HandlesDoubleDashOptionPrefix (0 ms) 28: [ RUN ] CommandLineParserTest.HandlesOptionsStartingWithNumbers 28: [ OK ] CommandLineParserTest.HandlesOptionsStartingWithNumbers (0 ms) 28: [ RUN ] CommandLineParserTest.HandlesSkipUnknown 28: [ OK ] CommandLineParserTest.HandlesSkipUnknown (0 ms) 28: [ RUN ] CommandLineParserTest.RejectsPositionalArgumentsByDefault 28: [ OK ] CommandLineParserTest.RejectsPositionalArgumentsByDefault (0 ms) 28: [ RUN ] CommandLineParserTest.CanAllowPositionalArguments 28: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 28: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions 28: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) 28: [----------] 13 tests from CommandLineParserTest (0 ms total) 28: 28: [----------] 6 tests from CommandLineProgramContextTest 28: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath 28: [ OK ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath (0 ms) 28: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithRelativePath 28: [ OK ] CommandLineProgramContextTest.FindsBinaryWithRelativePath (0 ms) 28: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromPath 28: [ OK ] CommandLineProgramContextTest.FindsBinaryFromPath (0 ms) 28: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory 28: [ OK ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory (0 ms) 28: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink 28: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (0 ms) 28: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink 28: [ OK ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink (0 ms) 28: [----------] 6 tests from CommandLineProgramContextTest (0 ms total) 28: 28: [----------] 3 tests from OutputNamesTest 28: [ RUN ] OutputNamesTest.CanBeSuffixed 28: [ OK ] OutputNamesTest.CanBeSuffixed (0 ms) 28: [ RUN ] OutputNamesTest.HasSuffixFromNoAppend 28: [ OK ] OutputNamesTest.HasSuffixFromNoAppend (0 ms) 28: [ RUN ] OutputNamesTest.CanHavePartNumberAdded 28: [ OK ] OutputNamesTest.CanHavePartNumberAdded (0 ms) 28: [----------] 3 tests from OutputNamesTest (0 ms total) 28: 28: [----------] 22 tests from ParseCommonArgsTest 28: [ RUN ] ParseCommonArgsTest.ParsesIntegerArgs 28: [ OK ] ParseCommonArgsTest.ParsesIntegerArgs (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesInt64Args 28: [ OK ] ParseCommonArgsTest.ParsesInt64Args (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesRealArgs 28: [ OK ] ParseCommonArgsTest.ParsesRealArgs (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesStringArgs 28: [ OK ] ParseCommonArgsTest.ParsesStringArgs (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesBooleanArgs 28: [ OK ] ParseCommonArgsTest.ParsesBooleanArgs (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesBooleanArgsToValuesOfSuitableEnum 28: [ OK ] ParseCommonArgsTest.ParsesBooleanArgsToValuesOfSuitableEnum (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesVectorArgs 28: [ OK ] ParseCommonArgsTest.ParsesVectorArgs (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesTimeArgs 28: [ OK ] ParseCommonArgsTest.ParsesTimeArgs (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesTimeArgsWithTimeUnit 28: [ OK ] ParseCommonArgsTest.ParsesTimeArgsWithTimeUnit (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesEnumArgs 28: [ OK ] ParseCommonArgsTest.ParsesEnumArgs (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesFileArgs 28: [ OK ] ParseCommonArgsTest.ParsesFileArgs (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesFileArgsWithDefaults 28: [ OK ] ParseCommonArgsTest.ParsesFileArgsWithDefaults (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParsesFileArgsWithDefaultFileName 28: [ OK ] ParseCommonArgsTest.ParsesFileArgsWithDefaultFileName (0 ms) 28: [ RUN ] ParseCommonArgsTest.ParseFileArgsWithCustomDefaultExtension 28: [ OK ] ParseCommonArgsTest.ParseFileArgsWithCustomDefaultExtension (0 ms) 28: [ RUN ] ParseCommonArgsTest.HandlesNonExistentInputFiles 28: [ OK ] ParseCommonArgsTest.HandlesNonExistentInputFiles (0 ms) 28: [ RUN ] ParseCommonArgsTest.HandlesNonExistentOptionalInputFiles 28: [ OK ] ParseCommonArgsTest.HandlesNonExistentOptionalInputFiles (0 ms) 28: [ RUN ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified 28: [ OK ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified (0 ms) 28: [ RUN ] ParseCommonArgsTest.HandlesCompressedFiles 28: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (0 ms) 28: [ RUN ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension 28: Value is /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary/ParseCommonArgsTest_AcceptsUnknownTrajectoryExtension.foo 28: [ OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms) 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName 28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (2 ms) 28: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 28: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) 28: [----------] 22 tests from ParseCommonArgsTest (4 ms total) 28: 28: [----------] Global test environment tear-down 28: [==========] 60 tests from 7 test suites ran. (8 ms total) 28: [ PASSED ] 60 tests. 28/92 Test #28: CommandLineUnitTests ...................... Passed 0.02 sec test 29 Start 29: DomDecTests 29: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/domdec-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/DomDecTests.xml" 29: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests 29: Test timeout computed to be: 30 29: [==========] Running 9 tests from 2 test suites. 29: [----------] Global test environment set-up. 29: [----------] 7 tests from HashedMap 29: [ RUN ] HashedMap.InsertsFinds 29: [ OK ] HashedMap.InsertsFinds (0 ms) 29: [ RUN ] HashedMap.NegativeKeysWork 29: [ OK ] HashedMap.NegativeKeysWork (0 ms) 29: [ RUN ] HashedMap.InsertsErases 29: [ OK ] HashedMap.InsertsErases (0 ms) 29: [ RUN ] HashedMap.InsertsOrAssigns 29: [ OK ] HashedMap.InsertsOrAssigns (0 ms) 29: [ RUN ] HashedMap.Clears 29: [ OK ] HashedMap.Clears (0 ms) 29: [ RUN ] HashedMap.LinkedEntries 29: [ OK ] HashedMap.LinkedEntries (0 ms) 29: [ RUN ] HashedMap.ResizesTable 29: [ OK ] HashedMap.ResizesTable (0 ms) 29: [----------] 7 tests from HashedMap (0 ms total) 29: 29: [----------] 2 tests from LocalAtomSetManager 29: [ RUN ] LocalAtomSetManager.CanAddEmptyLocalAtomSet 29: [ OK ] LocalAtomSetManager.CanAddEmptyLocalAtomSet (0 ms) 29: [ RUN ] LocalAtomSetManager.CanAddandReadLocalAtomSetIndices 29: [ OK ] LocalAtomSetManager.CanAddandReadLocalAtomSetIndices (0 ms) 29: [----------] 2 tests from LocalAtomSetManager (0 ms total) 29: 29: [----------] Global test environment tear-down 29: [==========] 9 tests from 2 test suites ran. (0 ms total) 29: [ PASSED ] 9 tests. 29/92 Test #29: DomDecTests ............................... Passed 0.01 sec test 30 Start 30: DomDecMpiTests 30: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/domdec-mpi-test "-ntmpi" "4" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/DomDecMpiTests.xml" 30: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests 30: Test timeout computed to be: 30 30: [==========] Running 4 tests from 1 test suite. 30: [----------] Global test environment set-up. 30: [----------] 4 tests from HaloExchangeTest 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse 30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses 30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim 30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) 30: [----------] 4 tests from HaloExchangeTest (1 ms total) 30: 30: [----------] Global test environment tear-down 30: [==========] 4 tests from 1 test suite ran. (1 ms total) 30: [ PASSED ] 4 tests. 30/92 Test #30: DomDecMpiTests ............................ Passed 0.04 sec test 31 Start 31: EwaldUnitTests 31: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/ewald-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/EwaldUnitTests.xml" 31: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests 31: Test timeout computed to be: 30 31: [==========] Running 407 tests from 9 test suites. 31: [----------] Global test environment set-up. 31: [----------] 6 tests from SeparatePmeRanksPermittedTest 31: [ RUN ] SeparatePmeRanksPermittedTest.ZeroPmeDisableReasons 31: [ OK ] SeparatePmeRanksPermittedTest.ZeroPmeDisableReasons (0 ms) 31: [ RUN ] SeparatePmeRanksPermittedTest.CanBeDisabled 31: [ OK ] SeparatePmeRanksPermittedTest.CanBeDisabled (0 ms) 31: [ RUN ] SeparatePmeRanksPermittedTest.OneDisableReasonFlag 31: [ OK ] SeparatePmeRanksPermittedTest.OneDisableReasonFlag (0 ms) 31: [ RUN ] SeparatePmeRanksPermittedTest.OneDisableReasonText 31: [ OK ] SeparatePmeRanksPermittedTest.OneDisableReasonText (0 ms) 31: [ RUN ] SeparatePmeRanksPermittedTest.TwoDisableReasonText 31: [ OK ] SeparatePmeRanksPermittedTest.TwoDisableReasonText (0 ms) 31: [ RUN ] SeparatePmeRanksPermittedTest.EmptyDisableReasonText 31: [ OK ] SeparatePmeRanksPermittedTest.EmptyDisableReasonText (0 ms) 31: [----------] 6 tests from SeparatePmeRanksPermittedTest (0 ms total) 31: 31: [----------] 108 tests from Pme_SplineAndSpreadTest 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 31: [----------] 108 tests from Pme_SplineAndSpreadTest (95 ms total) 31: 31: [----------] 64 tests from Pme_SolveTest 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [----------] 64 tests from Pme_SolveTest (13 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (4 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (7 ms total) 31: 31: [----------] 64 tests from PmeDiffEps_SolveTest 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [----------] 64 tests from PmeDiffEps_SolveTest (12 ms total) 31: 31: [----------] 72 tests from Pme_GatherTest 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 31: [----------] 72 tests from Pme_GatherTest (16 ms total) 31: 31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 (0 ms) 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/1 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/1 (0 ms) 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (2 ms) 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) 31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (2 ms total) 31: 31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (5 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) 31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (82 ms total) 31: 31: [----------] Global test environment tear-down 31: [==========] 407 tests from 9 test suites ran. (233 ms total) 31: [ PASSED ] 311 tests. 31: [ SKIPPED ] 96 tests, listed below: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 31/92 Test #31: EwaldUnitTests ............................ Passed 0.55 sec test 32 Start 32: FFTUnitTests 32: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/fft-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/FFTUnitTests.xml" 32: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fft/tests 32: Test timeout computed to be: 1920 32: [==========] Running 15 tests from 4 test suites. 32: [----------] Global test environment set-up. 32: [----------] 2 tests from ManyFFTTest 32: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test 32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (6 ms) 32: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test 32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (11 ms) 32: [----------] 2 tests from ManyFFTTest (18 ms total) 32: 32: [----------] 1 test from FFTTest 32: [ RUN ] FFTTest.Real2DLength18_15Test 32: [ OK ] FFTTest.Real2DLength18_15Test (3 ms) 32: [----------] 1 test from FFTTest (3 ms total) 32: 32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (2 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (7 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (9 ms) 32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (25 ms total) 32: 32: [----------] 2 tests from Works/ParameterizedFFTTest3D 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) 32: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) 32: 32: [----------] Global test environment tear-down 32: [==========] 15 tests from 4 test suites ran. (49 ms total) 32: [ PASSED ] 15 tests. 32/92 Test #32: FFTUnitTests .............................. Passed 0.25 sec test 33 Start 33: GpuUtilsUnitTests 33: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/gpu_utils-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/GpuUtilsUnitTests.xml" 33: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests 33: Test timeout computed to be: 30 33: [==========] Running 67 tests from 22 test suites. 33: [----------] Global test environment set-up. 33: [----------] 2 tests from ClfftInitializer 33: [ RUN ] ClfftInitializer.SingleInitializationWorks 33: [ OK ] ClfftInitializer.SingleInitializationWorks (0 ms) 33: [ RUN ] ClfftInitializer.TwoInitializationsWork 33: [ OK ] ClfftInitializer.TwoInitializationsWork (0 ms) 33: [----------] 2 tests from ClfftInitializer (0 ms total) 33: 33: [----------] 1 test from DevicesAvailable 33: [ RUN ] DevicesAvailable.ShouldBeAbleToRunOnDevice 33: [ OK ] DevicesAvailable.ShouldBeAbleToRunOnDevice (0 ms) 33: [----------] 1 test from DevicesAvailable (0 ms total) 33: 33: [----------] 1 test from DeviceStreamManagerTest 33: [ RUN ] DeviceStreamManagerTest.CorrectStreamsAreReturnedOnNonbondedDevice 33: [ OK ] DeviceStreamManagerTest.CorrectStreamsAreReturnedOnNonbondedDevice (0 ms) 33: [----------] 1 test from DeviceStreamManagerTest (0 ms total) 33: 33: [----------] 2 tests from HostAllocatorTest/0, where TypeParam = int 33: [ RUN ] HostAllocatorTest/0.EmptyMemoryAlwaysWorks 33: [ OK ] HostAllocatorTest/0.EmptyMemoryAlwaysWorks (0 ms) 33: [ RUN ] HostAllocatorTest/0.StatefulAllocatorUsesMemory 33: [ OK ] HostAllocatorTest/0.StatefulAllocatorUsesMemory (0 ms) 33: [----------] 2 tests from HostAllocatorTest/0 (0 ms total) 33: 33: [----------] 2 tests from HostAllocatorTest/1, where TypeParam = double 33: [ RUN ] HostAllocatorTest/1.EmptyMemoryAlwaysWorks 33: [ OK ] HostAllocatorTest/1.EmptyMemoryAlwaysWorks (0 ms) 33: [ RUN ] HostAllocatorTest/1.StatefulAllocatorUsesMemory 33: [ OK ] HostAllocatorTest/1.StatefulAllocatorUsesMemory (0 ms) 33: [----------] 2 tests from HostAllocatorTest/1 (0 ms total) 33: 33: [----------] 2 tests from HostAllocatorTest/2, where TypeParam = gmx::BasicVector 33: [ RUN ] HostAllocatorTest/2.EmptyMemoryAlwaysWorks 33: [ OK ] HostAllocatorTest/2.EmptyMemoryAlwaysWorks (0 ms) 33: [ RUN ] HostAllocatorTest/2.StatefulAllocatorUsesMemory 33: [ OK ] HostAllocatorTest/2.StatefulAllocatorUsesMemory (0 ms) 33: [----------] 2 tests from HostAllocatorTest/2 (0 ms total) 33: 33: [----------] 2 tests from HostAllocatorTest/3, where TypeParam = gmx::test::MoveOnly 33: [ RUN ] HostAllocatorTest/3.EmptyMemoryAlwaysWorks 33: [ OK ] HostAllocatorTest/3.EmptyMemoryAlwaysWorks (0 ms) 33: [ RUN ] HostAllocatorTest/3.StatefulAllocatorUsesMemory 33: [ OK ] HostAllocatorTest/3.StatefulAllocatorUsesMemory (0 ms) 33: [----------] 2 tests from HostAllocatorTest/3 (0 ms total) 33: 33: [----------] 3 tests from HostAllocatorTestCopyable/0, where TypeParam = int 33: [ RUN ] HostAllocatorTestCopyable/0.VectorsWithDefaultHostAllocatorAlwaysWorks 33: [ OK ] HostAllocatorTestCopyable/0.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 33: [ RUN ] HostAllocatorTestCopyable/0.TransfersWithoutPinningWork 33: [ OK ] HostAllocatorTestCopyable/0.TransfersWithoutPinningWork (0 ms) 33: [ RUN ] HostAllocatorTestCopyable/0.FillInputAlsoWorksAfterCallingReserve 33: [ OK ] HostAllocatorTestCopyable/0.FillInputAlsoWorksAfterCallingReserve (0 ms) 33: [----------] 3 tests from HostAllocatorTestCopyable/0 (0 ms total) 33: 33: [----------] 3 tests from HostAllocatorTestCopyable/1, where TypeParam = double 33: [ RUN ] HostAllocatorTestCopyable/1.VectorsWithDefaultHostAllocatorAlwaysWorks 33: [ OK ] HostAllocatorTestCopyable/1.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 33: [ RUN ] HostAllocatorTestCopyable/1.TransfersWithoutPinningWork 33: [ OK ] HostAllocatorTestCopyable/1.TransfersWithoutPinningWork (0 ms) 33: [ RUN ] HostAllocatorTestCopyable/1.FillInputAlsoWorksAfterCallingReserve 33: [ OK ] HostAllocatorTestCopyable/1.FillInputAlsoWorksAfterCallingReserve (0 ms) 33: [----------] 3 tests from HostAllocatorTestCopyable/1 (0 ms total) 33: 33: [----------] 3 tests from HostAllocatorTestCopyable/2, where TypeParam = gmx::BasicVector 33: [ RUN ] HostAllocatorTestCopyable/2.VectorsWithDefaultHostAllocatorAlwaysWorks 33: [ OK ] HostAllocatorTestCopyable/2.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 33: [ RUN ] HostAllocatorTestCopyable/2.TransfersWithoutPinningWork 33: [ OK ] HostAllocatorTestCopyable/2.TransfersWithoutPinningWork (0 ms) 33: [ RUN ] HostAllocatorTestCopyable/2.FillInputAlsoWorksAfterCallingReserve 33: [ OK ] HostAllocatorTestCopyable/2.FillInputAlsoWorksAfterCallingReserve (0 ms) 33: [----------] 3 tests from HostAllocatorTestCopyable/2 (0 ms total) 33: 33: [----------] 5 tests from HostAllocatorTestNoMem/0, where TypeParam = int 33: [ RUN ] HostAllocatorTestNoMem/0.CreateVector 33: [ OK ] HostAllocatorTestNoMem/0.CreateVector (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/0.MoveAssignment 33: [ OK ] HostAllocatorTestNoMem/0.MoveAssignment (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/0.MoveConstruction 33: [ OK ] HostAllocatorTestNoMem/0.MoveConstruction (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/0.Swap 33: [ OK ] HostAllocatorTestNoMem/0.Swap (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/0.Comparison 33: [ OK ] HostAllocatorTestNoMem/0.Comparison (0 ms) 33: [----------] 5 tests from HostAllocatorTestNoMem/0 (0 ms total) 33: 33: [----------] 5 tests from HostAllocatorTestNoMem/1, where TypeParam = double 33: [ RUN ] HostAllocatorTestNoMem/1.CreateVector 33: [ OK ] HostAllocatorTestNoMem/1.CreateVector (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/1.MoveAssignment 33: [ OK ] HostAllocatorTestNoMem/1.MoveAssignment (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/1.MoveConstruction 33: [ OK ] HostAllocatorTestNoMem/1.MoveConstruction (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/1.Swap 33: [ OK ] HostAllocatorTestNoMem/1.Swap (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/1.Comparison 33: [ OK ] HostAllocatorTestNoMem/1.Comparison (0 ms) 33: [----------] 5 tests from HostAllocatorTestNoMem/1 (0 ms total) 33: 33: [----------] 5 tests from HostAllocatorTestNoMem/2, where TypeParam = gmx::BasicVector 33: [ RUN ] HostAllocatorTestNoMem/2.CreateVector 33: [ OK ] HostAllocatorTestNoMem/2.CreateVector (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/2.MoveAssignment 33: [ OK ] HostAllocatorTestNoMem/2.MoveAssignment (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/2.MoveConstruction 33: [ OK ] HostAllocatorTestNoMem/2.MoveConstruction (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/2.Swap 33: [ OK ] HostAllocatorTestNoMem/2.Swap (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/2.Comparison 33: [ OK ] HostAllocatorTestNoMem/2.Comparison (0 ms) 33: [----------] 5 tests from HostAllocatorTestNoMem/2 (0 ms total) 33: 33: [----------] 5 tests from HostAllocatorTestNoMem/3, where TypeParam = gmx::test::MoveOnly 33: [ RUN ] HostAllocatorTestNoMem/3.CreateVector 33: [ OK ] HostAllocatorTestNoMem/3.CreateVector (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/3.MoveAssignment 33: [ OK ] HostAllocatorTestNoMem/3.MoveAssignment (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/3.MoveConstruction 33: [ OK ] HostAllocatorTestNoMem/3.MoveConstruction (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/3.Swap 33: [ OK ] HostAllocatorTestNoMem/3.Swap (0 ms) 33: [ RUN ] HostAllocatorTestNoMem/3.Comparison 33: [ OK ] HostAllocatorTestNoMem/3.Comparison (0 ms) 33: [----------] 5 tests from HostAllocatorTestNoMem/3 (0 ms total) 33: 33: [----------] 3 tests from HostAllocatorTestNoMemCopyable/0, where TypeParam = int 33: [ RUN ] HostAllocatorTestNoMemCopyable/0.CopyAssignment 33: [ OK ] HostAllocatorTestNoMemCopyable/0.CopyAssignment (0 ms) 33: [ RUN ] HostAllocatorTestNoMemCopyable/0.CopyConstruction 33: [ OK ] HostAllocatorTestNoMemCopyable/0.CopyConstruction (0 ms) 33: [ RUN ] HostAllocatorTestNoMemCopyable/0.CopyConstructionOfStructHoldingAHostVectorDoesNotCopyTheAllocator 33: [ OK ] HostAllocatorTestNoMemCopyable/0.CopyConstructionOfStructHoldingAHostVectorDoesNotCopyTheAllocator (0 ms) 33: [----------] 3 tests from HostAllocatorTestNoMemCopyable/0 (0 ms total) 33: 33: [----------] 3 tests from HostAllocatorTestNoMemCopyable/1, where TypeParam = double 33: [ RUN ] HostAllocatorTestNoMemCopyable/1.CopyAssignment 33: [ OK ] HostAllocatorTestNoMemCopyable/1.CopyAssignment (0 ms) 33: [ RUN ] HostAllocatorTestNoMemCopyable/1.CopyConstruction 33: [ OK ] HostAllocatorTestNoMemCopyable/1.CopyConstruction (0 ms) 33: [ RUN ] HostAllocatorTestNoMemCopyable/1.CopyConstructionOfStructHoldingAHostVectorDoesNotCopyTheAllocator 33: [ OK ] HostAllocatorTestNoMemCopyable/1.CopyConstructionOfStructHoldingAHostVectorDoesNotCopyTheAllocator (0 ms) 33: [----------] 3 tests from HostAllocatorTestNoMemCopyable/1 (0 ms total) 33: 33: [----------] 3 tests from HostAllocatorTestNoMemCopyable/2, where TypeParam = gmx::BasicVector 33: [ RUN ] HostAllocatorTestNoMemCopyable/2.CopyAssignment 33: [ OK ] HostAllocatorTestNoMemCopyable/2.CopyAssignment (0 ms) 33: [ RUN ] HostAllocatorTestNoMemCopyable/2.CopyConstruction 33: [ OK ] HostAllocatorTestNoMemCopyable/2.CopyConstruction (0 ms) 33: [ RUN ] HostAllocatorTestNoMemCopyable/2.CopyConstructionOfStructHoldingAHostVectorDoesNotCopyTheAllocator 33: [ OK ] HostAllocatorTestNoMemCopyable/2.CopyConstructionOfStructHoldingAHostVectorDoesNotCopyTheAllocator (0 ms) 33: [----------] 3 tests from HostAllocatorTestNoMemCopyable/2 (0 ms total) 33: 33: [----------] 1 test from HostAllocatorUntypedTest 33: [ RUN ] HostAllocatorUntypedTest.Comparison 33: [ OK ] HostAllocatorUntypedTest.Comparison (0 ms) 33: [----------] 1 test from HostAllocatorUntypedTest (0 ms total) 33: 33: [----------] 4 tests from AllocatorTest/0, where TypeParam = gmx::Allocator 33: [ RUN ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment 33: [ OK ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment 33: [ OK ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment 33: [ OK ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/0.Move 33: [ OK ] AllocatorTest/0.Move (0 ms) 33: [----------] 4 tests from AllocatorTest/0 (0 ms total) 33: 33: [----------] 4 tests from AllocatorTest/1, where TypeParam = gmx::Allocator 33: [ RUN ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment 33: [ OK ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment 33: [ OK ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment 33: [ OK ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/1.Move 33: [ OK ] AllocatorTest/1.Move (0 ms) 33: [----------] 4 tests from AllocatorTest/1 (0 ms total) 33: 33: [----------] 4 tests from AllocatorTest/2, where TypeParam = gmx::Allocator, gmx::HostAllocationPolicy> 33: [ RUN ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment 33: [ OK ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment 33: [ OK ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment 33: [ OK ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/2.Move 33: [ OK ] AllocatorTest/2.Move (0 ms) 33: [----------] 4 tests from AllocatorTest/2 (0 ms total) 33: 33: [----------] 4 tests from AllocatorTest/3, where TypeParam = gmx::Allocator 33: [ RUN ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment 33: [ OK ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment 33: [ OK ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment 33: [ OK ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment (0 ms) 33: [ RUN ] AllocatorTest/3.Move 33: [ OK ] AllocatorTest/3.Move (0 ms) 33: [----------] 4 tests from AllocatorTest/3 (0 ms total) 33: 33: [----------] Global test environment tear-down 33: [==========] 67 tests from 22 test suites ran. (1 ms total) 33: [ PASSED ] 67 tests. 33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.22 sec test 34 Start 34: HardwareUnitTests 34: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/hardware-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/HardwareUnitTests.xml" 34: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests 34: Test timeout computed to be: 30 34: [==========] Running 22 tests from 10 test suites. 34: [----------] Global test environment set-up. 34: [----------] 1 test from CpuInfoTest 34: [ RUN ] CpuInfoTest.SupportLevel 34: [ OK ] CpuInfoTest.SupportLevel (5 ms) 34: [----------] 1 test from CpuInfoTest (5 ms total) 34: 34: [----------] 4 tests from HardwareTopologyTest 34: [ RUN ] HardwareTopologyTest.Execute 34: [ OK ] HardwareTopologyTest.Execute (17 ms) 34: [ RUN ] HardwareTopologyTest.HwlocExecute 34: [ OK ] HardwareTopologyTest.HwlocExecute (18 ms) 34: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency 34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (18 ms) 34: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency 34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (17 ms) 34: [----------] 4 tests from HardwareTopologyTest (72 ms total) 34: 34: [----------] 1 test from DevicesManagerTest 34: [ RUN ] DevicesManagerTest.Serialization 34: [ OK ] DevicesManagerTest.Serialization (0 ms) 34: [ DISABLED ] DevicesManagerTest.DISABLED_DetectsUuid 34: [----------] 1 test from DevicesManagerTest (0 ms total) 34: 34: [----------] 1 test from UuidStringTest 34: [ RUN ] UuidStringTest.Works 34: [ OK ] UuidStringTest.Works (0 ms) 34: [----------] 1 test from UuidStringTest (0 ms total) 34: 34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) 34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) 34: 34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) 34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total) 34: 34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 34: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 34: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) 34: 34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) 34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 34: 34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 34: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) 34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) 34: 34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 34: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) 34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) 34: 34: [----------] Global test environment tear-down 34: [==========] 22 tests from 10 test suites ran. (89 ms total) 34: [ PASSED ] 22 tests. 34: 34: YOU HAVE 1 DISABLED TEST 34: 34/92 Test #34: HardwareUnitTests ......................... Passed 0.11 sec test 35 Start 35: MathUnitTests 35: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/math-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MathUnitTests.xml" 35: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests 35: Test timeout computed to be: 30 35: [==========] Running 328 tests from 41 test suites. 35: [----------] Global test environment set-up. 35: [----------] 1 test from EmptyArrayRefWithPaddingTest 35: [ RUN ] EmptyArrayRefWithPaddingTest.IsEmpty 35: [ OK ] EmptyArrayRefWithPaddingTest.IsEmpty (0 ms) 35: [----------] 1 test from EmptyArrayRefWithPaddingTest (0 ms total) 35: 35: [----------] 1 test from EmptyConstArrayRefWithPaddingTest 35: [ RUN ] EmptyConstArrayRefWithPaddingTest.IsEmpty 35: [ OK ] EmptyConstArrayRefWithPaddingTest.IsEmpty (0 ms) 35: [----------] 1 test from EmptyConstArrayRefWithPaddingTest (0 ms total) 35: 35: [----------] 2 tests from ArrayRefWithPaddingTest/0, where TypeParam = gmx::ArrayRefWithPadding 35: [ RUN ] ArrayRefWithPaddingTest/0.AssignFromPaddedVectorWorks 35: [ OK ] ArrayRefWithPaddingTest/0.AssignFromPaddedVectorWorks (0 ms) 35: [ RUN ] ArrayRefWithPaddingTest/0.ConstructFromPointersWorks 35: [ OK ] ArrayRefWithPaddingTest/0.ConstructFromPointersWorks (0 ms) 35: [----------] 2 tests from ArrayRefWithPaddingTest/0 (0 ms total) 35: 35: [----------] 2 tests from ArrayRefWithPaddingTest/1, where TypeParam = gmx::ArrayRefWithPadding 35: [ RUN ] ArrayRefWithPaddingTest/1.AssignFromPaddedVectorWorks 35: [ OK ] ArrayRefWithPaddingTest/1.AssignFromPaddedVectorWorks (0 ms) 35: [ RUN ] ArrayRefWithPaddingTest/1.ConstructFromPointersWorks 35: [ OK ] ArrayRefWithPaddingTest/1.ConstructFromPointersWorks (0 ms) 35: [----------] 2 tests from ArrayRefWithPaddingTest/1 (0 ms total) 35: 35: [----------] 2 tests from ArrayRefWithPaddingTest/2, where TypeParam = gmx::ArrayRefWithPadding 35: [ RUN ] ArrayRefWithPaddingTest/2.AssignFromPaddedVectorWorks 35: [ OK ] ArrayRefWithPaddingTest/2.AssignFromPaddedVectorWorks (0 ms) 35: [ RUN ] ArrayRefWithPaddingTest/2.ConstructFromPointersWorks 35: [ OK ] ArrayRefWithPaddingTest/2.ConstructFromPointersWorks (0 ms) 35: [----------] 2 tests from ArrayRefWithPaddingTest/2 (0 ms total) 35: 35: [----------] 2 tests from InvertBoxMatrixTest 35: [ RUN ] InvertBoxMatrixTest.IdentityIsImpotent 35: [ OK ] InvertBoxMatrixTest.IdentityIsImpotent (0 ms) 35: [ RUN ] InvertBoxMatrixTest.ComputesInverseInPlace 35: [ OK ] InvertBoxMatrixTest.ComputesInverseInPlace (0 ms) 35: [----------] 2 tests from InvertBoxMatrixTest (0 ms total) 35: 35: [----------] 8 tests from ComplexNumberTest 35: [ RUN ] ComplexNumberTest.RealComplexMultiply 35: [ OK ] ComplexNumberTest.RealComplexMultiply (0 ms) 35: [ RUN ] ComplexNumberTest.RealComplexExp 35: [ OK ] ComplexNumberTest.RealComplexExp (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexAdd 35: [ OK ] ComplexNumberTest.ComplexAdd (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexSubtract 35: [ OK ] ComplexNumberTest.ComplexSubtract (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexMultiply 35: [ OK ] ComplexNumberTest.ComplexMultiply (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexDivision 35: [ OK ] ComplexNumberTest.ComplexDivision (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexConjugate 35: [ OK ] ComplexNumberTest.ComplexConjugate (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexAbs2 35: [ OK ] ComplexNumberTest.ComplexAbs2 (0 ms) 35: [----------] 8 tests from ComplexNumberTest (0 ms total) 35: 35: [----------] 11 tests from TranslateAndScaleTest 35: [ RUN ] TranslateAndScaleTest.identityTransformation 35: [ OK ] TranslateAndScaleTest.identityTransformation (0 ms) 35: [ RUN ] TranslateAndScaleTest.translationWithIdentityScaling 35: [ OK ] TranslateAndScaleTest.translationWithIdentityScaling (0 ms) 35: [ RUN ] TranslateAndScaleTest.scalingWithZeroTranslation 35: [ OK ] TranslateAndScaleTest.scalingWithZeroTranslation (0 ms) 35: [ RUN ] TranslateAndScaleTest.translationAndScalingNonTrivial 35: [ OK ] TranslateAndScaleTest.translationAndScalingNonTrivial (0 ms) 35: [ RUN ] TranslateAndScaleTest.translationAndScalingNonTrivialSingeVector 35: [ OK ] TranslateAndScaleTest.translationAndScalingNonTrivialSingeVector (0 ms) 35: [ RUN ] TranslateAndScaleTest.scalingIdentity 35: [ OK ] TranslateAndScaleTest.scalingIdentity (0 ms) 35: [ RUN ] TranslateAndScaleTest.scalingNonTrivial 35: [ OK ] TranslateAndScaleTest.scalingNonTrivial (0 ms) 35: [ RUN ] TranslateAndScaleTest.scalingNonTrivialSingleVector 35: [ OK ] TranslateAndScaleTest.scalingNonTrivialSingleVector (0 ms) 35: [ RUN ] TranslateAndScaleTest.scalingInverseNoZero 35: [ OK ] TranslateAndScaleTest.scalingInverseNoZero (0 ms) 35: [ RUN ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZero 35: [ OK ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZero (0 ms) 35: [ RUN ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZeroSingleVector 35: [ OK ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZeroSingleVector (0 ms) 35: [----------] 11 tests from TranslateAndScaleTest (0 ms total) 35: 35: [----------] 3 tests from AffineTransformationTest 35: [ RUN ] AffineTransformationTest.identityTransformYieldsSameVectors 35: [ OK ] AffineTransformationTest.identityTransformYieldsSameVectors (0 ms) 35: [ RUN ] AffineTransformationTest.applyTransformationToVectors 35: [ OK ] AffineTransformationTest.applyTransformationToVectors (0 ms) 35: [ RUN ] AffineTransformationTest.retrieveGradient 35: [ OK ] AffineTransformationTest.retrieveGradient (0 ms) 35: [----------] 3 tests from AffineTransformationTest (0 ms total) 35: 35: [----------] 14 tests from DensitySimilarityTest 35: [ RUN ] DensitySimilarityTest.InnerProductIsCorrect 35: [ OK ] DensitySimilarityTest.InnerProductIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.InnerProductGradientIsCorrect 35: [ OK ] DensitySimilarityTest.InnerProductGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch 35: [ OK ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch (0 ms) 35: [ RUN ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch 35: [ OK ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch (0 ms) 35: [ RUN ] DensitySimilarityTest.CopiedMeasureInnerProductIsCorrect 35: [ OK ] DensitySimilarityTest.CopiedMeasureInnerProductIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.RelativeEntropyOfSameDensityIsZero 35: [ OK ] DensitySimilarityTest.RelativeEntropyOfSameDensityIsZero (0 ms) 35: [ RUN ] DensitySimilarityTest.RelativeEntropyIsCorrect 35: [ OK ] DensitySimilarityTest.RelativeEntropyIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 35: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne 35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (17 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated 35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (16 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect 35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationCorrect 35: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 35: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) 35: [----------] 14 tests from DensitySimilarityTest (36 ms total) 35: 35: [----------] 6 tests from StructureSimilarityTest 35: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD 35: [ OK ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD (0 ms) 35: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRho 35: [ OK ] StructureSimilarityTest.StructureComparedToSelfHasZeroRho (0 ms) 35: [ RUN ] StructureSimilarityTest.YieldsCorrectRMSD 35: [ OK ] StructureSimilarityTest.YieldsCorrectRMSD (0 ms) 35: [ RUN ] StructureSimilarityTest.YieldsCorrectRho 35: [ OK ] StructureSimilarityTest.YieldsCorrectRho (0 ms) 35: [ RUN ] StructureSimilarityTest.YieldsCorrectRMSDWithIndex 35: [ OK ] StructureSimilarityTest.YieldsCorrectRMSDWithIndex (0 ms) 35: [ RUN ] StructureSimilarityTest.YieldsCorrectRhoWidthIndex 35: [ OK ] StructureSimilarityTest.YieldsCorrectRhoWidthIndex (0 ms) 35: [----------] 6 tests from StructureSimilarityTest (0 ms total) 35: 35: [----------] 8 tests from ExponentialMovingAverage 35: [ RUN ] ExponentialMovingAverage.ThrowsWhenLagTimeIsZero 35: [ OK ] ExponentialMovingAverage.ThrowsWhenLagTimeIsZero (0 ms) 35: [ RUN ] ExponentialMovingAverage.ThrowsWhenLagTimeIsNegative 35: [ OK ] ExponentialMovingAverage.ThrowsWhenLagTimeIsNegative (0 ms) 35: [ RUN ] ExponentialMovingAverage.LagTimeOneYieldsInstantaneousValue 35: [ OK ] ExponentialMovingAverage.LagTimeOneYieldsInstantaneousValue (0 ms) 35: [ RUN ] ExponentialMovingAverage.YieldsCorrectValue 35: [ OK ] ExponentialMovingAverage.YieldsCorrectValue (0 ms) 35: [ RUN ] ExponentialMovingAverage.SetAverageCorrectly 35: [ OK ] ExponentialMovingAverage.SetAverageCorrectly (0 ms) 35: [ RUN ] ExponentialMovingAverage.DeterminesCorrectlyIfIncreasing 35: [ OK ] ExponentialMovingAverage.DeterminesCorrectlyIfIncreasing (0 ms) 35: [ RUN ] ExponentialMovingAverage.InverseLagTimeCorrect 35: [ OK ] ExponentialMovingAverage.InverseLagTimeCorrect (0 ms) 35: [ RUN ] ExponentialMovingAverage.RoundTripAsKeyValueTree 35: [ OK ] ExponentialMovingAverage.RoundTripAsKeyValueTree (0 ms) 35: [----------] 8 tests from ExponentialMovingAverage (0 ms total) 35: 35: [----------] 21 tests from FunctionTest 35: [ RUN ] FunctionTest.StaticLog2 35: [ OK ] FunctionTest.StaticLog2 (0 ms) 35: [ RUN ] FunctionTest.Log2I32Bit 35: [ OK ] FunctionTest.Log2I32Bit (0 ms) 35: [ RUN ] FunctionTest.Log2I64Bit 35: [ OK ] FunctionTest.Log2I64Bit (0 ms) 35: [ RUN ] FunctionTest.GreatestCommonDivisor 35: [ OK ] FunctionTest.GreatestCommonDivisor (0 ms) 35: [ RUN ] FunctionTest.InvsqrtFloat 35: [ OK ] FunctionTest.InvsqrtFloat (0 ms) 35: [ RUN ] FunctionTest.InvsqrtDouble 35: [ OK ] FunctionTest.InvsqrtDouble (0 ms) 35: [ RUN ] FunctionTest.InvsqrtInteger 35: [ OK ] FunctionTest.InvsqrtInteger (0 ms) 35: [ RUN ] FunctionTest.InvcbrtFloat 35: [ OK ] FunctionTest.InvcbrtFloat (0 ms) 35: [ RUN ] FunctionTest.InvcbrtDouble 35: [ OK ] FunctionTest.InvcbrtDouble (0 ms) 35: [ RUN ] FunctionTest.InvcbrtInteger 35: [ OK ] FunctionTest.InvcbrtInteger (0 ms) 35: [ RUN ] FunctionTest.SixthrootFloat 35: [ OK ] FunctionTest.SixthrootFloat (0 ms) 35: [ RUN ] FunctionTest.SixthrootDouble 35: [ OK ] FunctionTest.SixthrootDouble (0 ms) 35: [ RUN ] FunctionTest.SixthrootInteger 35: [ OK ] FunctionTest.SixthrootInteger (0 ms) 35: [ RUN ] FunctionTest.InvsixthrootFloat 35: [ OK ] FunctionTest.InvsixthrootFloat (0 ms) 35: [ RUN ] FunctionTest.InvsixthrootDouble 35: [ OK ] FunctionTest.InvsixthrootDouble (0 ms) 35: [ RUN ] FunctionTest.InvsixthrootInteger 35: [ OK ] FunctionTest.InvsixthrootInteger (0 ms) 35: [ RUN ] FunctionTest.Powers 35: [ OK ] FunctionTest.Powers (0 ms) 35: [ RUN ] FunctionTest.ErfInvFloat 35: [ OK ] FunctionTest.ErfInvFloat (0 ms) 35: [ RUN ] FunctionTest.ErfInvDouble 35: [ OK ] FunctionTest.ErfInvDouble (0 ms) 35: [ RUN ] FunctionTest.ErfAndErfInvAreInversesFloat 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 35: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) 35: [----------] 21 tests from FunctionTest (2 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/0, where TypeParam = signed char 35: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo 35: [ OK ] FunctionTestIntegerTypes/0.IsPowerOfTwo (0 ms) 35: [ RUN ] FunctionTestIntegerTypes/0.DivideRoundUp 35: [ OK ] FunctionTestIntegerTypes/0.DivideRoundUp (0 ms) 35: [----------] 2 tests from FunctionTestIntegerTypes/0 (0 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/1, where TypeParam = unsigned char 35: [ RUN ] FunctionTestIntegerTypes/1.IsPowerOfTwo 35: [ OK ] FunctionTestIntegerTypes/1.IsPowerOfTwo (0 ms) 35: [ RUN ] FunctionTestIntegerTypes/1.DivideRoundUp 35: [ OK ] FunctionTestIntegerTypes/1.DivideRoundUp (0 ms) 35: [----------] 2 tests from FunctionTestIntegerTypes/1 (0 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/2, where TypeParam = short 35: [ RUN ] FunctionTestIntegerTypes/2.IsPowerOfTwo 35: [ OK ] FunctionTestIntegerTypes/2.IsPowerOfTwo (0 ms) 35: [ RUN ] FunctionTestIntegerTypes/2.DivideRoundUp 35: [ OK ] FunctionTestIntegerTypes/2.DivideRoundUp (0 ms) 35: [----------] 2 tests from FunctionTestIntegerTypes/2 (0 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/3, where TypeParam = unsigned short 35: [ RUN ] FunctionTestIntegerTypes/3.IsPowerOfTwo 35: [ OK ] FunctionTestIntegerTypes/3.IsPowerOfTwo (0 ms) 35: [ RUN ] FunctionTestIntegerTypes/3.DivideRoundUp 35: [ OK ] FunctionTestIntegerTypes/3.DivideRoundUp (0 ms) 35: [----------] 2 tests from FunctionTestIntegerTypes/3 (0 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/4, where TypeParam = int 35: [ RUN ] FunctionTestIntegerTypes/4.IsPowerOfTwo 35: [ OK ] FunctionTestIntegerTypes/4.IsPowerOfTwo (0 ms) 35: [ RUN ] FunctionTestIntegerTypes/4.DivideRoundUp 35: [ OK ] FunctionTestIntegerTypes/4.DivideRoundUp (0 ms) 35: [----------] 2 tests from FunctionTestIntegerTypes/4 (0 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/5, where TypeParam = unsigned int 35: [ RUN ] FunctionTestIntegerTypes/5.IsPowerOfTwo 35: [ OK ] FunctionTestIntegerTypes/5.IsPowerOfTwo (0 ms) 35: [ RUN ] FunctionTestIntegerTypes/5.DivideRoundUp 35: [ OK ] FunctionTestIntegerTypes/5.DivideRoundUp (0 ms) 35: [----------] 2 tests from FunctionTestIntegerTypes/5 (0 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/6, where TypeParam = long 35: [ RUN ] FunctionTestIntegerTypes/6.IsPowerOfTwo 35: [ OK ] FunctionTestIntegerTypes/6.IsPowerOfTwo (0 ms) 35: [ RUN ] FunctionTestIntegerTypes/6.DivideRoundUp 35: [ OK ] FunctionTestIntegerTypes/6.DivideRoundUp (0 ms) 35: [----------] 2 tests from FunctionTestIntegerTypes/6 (0 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/7, where TypeParam = unsigned long 35: [ RUN ] FunctionTestIntegerTypes/7.IsPowerOfTwo 35: [ OK ] FunctionTestIntegerTypes/7.IsPowerOfTwo (0 ms) 35: [ RUN ] FunctionTestIntegerTypes/7.DivideRoundUp 35: [ OK ] FunctionTestIntegerTypes/7.DivideRoundUp (0 ms) 35: [----------] 2 tests from FunctionTestIntegerTypes/7 (0 ms total) 35: 35: [----------] 4 tests from GaussianOn1DLattice 35: [ RUN ] GaussianOn1DLattice.sumsCloseToOne 35: [ OK ] GaussianOn1DLattice.sumsCloseToOne (0 ms) 35: [ RUN ] GaussianOn1DLattice.isCorrect 35: [ OK ] GaussianOn1DLattice.isCorrect (0 ms) 35: [ RUN ] GaussianOn1DLattice.complementaryAmplitudesSumToZero 35: [ OK ] GaussianOn1DLattice.complementaryAmplitudesSumToZero (0 ms) 35: [ RUN ] GaussianOn1DLattice.doesNotOverflowForLargeRange 35: [ OK ] GaussianOn1DLattice.doesNotOverflowForLargeRange (0 ms) 35: [----------] 4 tests from GaussianOn1DLattice (0 ms total) 35: 35: [----------] 9 tests from GaussTransformTest 35: [ RUN ] GaussTransformTest.isZeroUponConstruction 35: [ OK ] GaussTransformTest.isZeroUponConstruction (0 ms) 35: [ RUN ] GaussTransformTest.isZeroAddingZeroAmplitudeGauss 35: [ OK ] GaussTransformTest.isZeroAddingZeroAmplitudeGauss (0 ms) 35: [ RUN ] GaussTransformTest.isZeroAfterSettingZero 35: [ OK ] GaussTransformTest.isZeroAfterSettingZero (0 ms) 35: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinX 35: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinX (0 ms) 35: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinY 35: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinY (0 ms) 35: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinZ 35: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinZ (0 ms) 35: [ RUN ] GaussTransformTest.complementaryGaussAddToZero 35: [ OK ] GaussTransformTest.complementaryGaussAddToZero (0 ms) 35: [ RUN ] GaussTransformTest.centerGaussianInCubeHasExpectedValues 35: [ OK ] GaussTransformTest.centerGaussianInCubeHasExpectedValues (0 ms) 35: [ RUN ] GaussTransformTest.view 35: [ OK ] GaussTransformTest.view (0 ms) 35: [----------] 9 tests from GaussTransformTest (0 ms total) 35: 35: [----------] 3 tests from DensityFittingForce 35: [ RUN ] DensityFittingForce.isZeroWhenMatchingDensity 35: [ OK ] DensityFittingForce.isZeroWhenMatchingDensity (0 ms) 35: [ RUN ] DensityFittingForce.isZeroWhenMismatchingSameAllDirections 35: [ OK ] DensityFittingForce.isZeroWhenMismatchingSameAllDirections (0 ms) 35: [ RUN ] DensityFittingForce.pullsTowardsDerivative 35: [ OK ] DensityFittingForce.pullsTowardsDerivative (0 ms) 35: [----------] 3 tests from DensityFittingForce (0 ms total) 35: 35: [----------] 2 tests from InvertMatrixTest 35: [ RUN ] InvertMatrixTest.IdentityIsImpotent 35: [ OK ] InvertMatrixTest.IdentityIsImpotent (0 ms) 35: [ RUN ] InvertMatrixTest.ComputesInverse 35: [ OK ] InvertMatrixTest.ComputesInverse (0 ms) 35: [----------] 2 tests from InvertMatrixTest (0 ms total) 35: 35: [----------] 22 tests from MatrixTest 35: [ RUN ] MatrixTest.canSetFromArray 35: [ OK ] MatrixTest.canSetFromArray (0 ms) 35: [ RUN ] MatrixTest.canSetStaticallyFromList 35: [ OK ] MatrixTest.canSetStaticallyFromList (0 ms) 35: [ RUN ] MatrixTest.canConstructAndFill 35: [ OK ] MatrixTest.canConstructAndFill (0 ms) 35: [ RUN ] MatrixTest.canSetValues 35: [ OK ] MatrixTest.canSetValues (0 ms) 35: [ RUN ] MatrixTest.canCopyAssign 35: [ OK ] MatrixTest.canCopyAssign (0 ms) 35: [ RUN ] MatrixTest.canSwap 35: [ OK ] MatrixTest.canSwap (0 ms) 35: [ RUN ] MatrixTest.staticMultiDimArrayExtent 35: [ OK ] MatrixTest.staticMultiDimArrayExtent (0 ms) 35: [ RUN ] MatrixTest.canAddMatrix 35: [ OK ] MatrixTest.canAddMatrix (0 ms) 35: [ RUN ] MatrixTest.canSubstractMatrix 35: [ OK ] MatrixTest.canSubstractMatrix (0 ms) 35: [ RUN ] MatrixTest.canNegateMatrix 35: [ OK ] MatrixTest.canNegateMatrix (0 ms) 35: [ RUN ] MatrixTest.determinantWorks 35: [ OK ] MatrixTest.determinantWorks (0 ms) 35: [ RUN ] MatrixTest.noninvertableDeterminantIsZero 35: [ OK ] MatrixTest.noninvertableDeterminantIsZero (0 ms) 35: [ RUN ] MatrixTest.determinantOfDiagonalMatrix 35: [ OK ] MatrixTest.determinantOfDiagonalMatrix (0 ms) 35: [ RUN ] MatrixTest.traceWorks 35: [ OK ] MatrixTest.traceWorks (0 ms) 35: [ RUN ] MatrixTest.transposeWorks 35: [ OK ] MatrixTest.transposeWorks (0 ms) 35: [ RUN ] MatrixTest.transposeOfSymmetricMatrix 35: [ OK ] MatrixTest.transposeOfSymmetricMatrix (0 ms) 35: [ RUN ] MatrixTest.canCreateFromLegacyMatrix 35: [ OK ] MatrixTest.canCreateFromLegacyMatrix (0 ms) 35: [ RUN ] MatrixTest.canFillLegacyMatrix 35: [ OK ] MatrixTest.canFillLegacyMatrix (0 ms) 35: [ RUN ] MatrixTest.IdentityMatrix 35: [ OK ] MatrixTest.IdentityMatrix (0 ms) 35: [ RUN ] MatrixTest.MatrixMatrixInnerProduct 35: [ OK ] MatrixTest.MatrixMatrixInnerProduct (0 ms) 35: [ RUN ] MatrixTest.MatrixMatrixMultiplication 35: [ OK ] MatrixTest.MatrixMatrixMultiplication (0 ms) 35: [ RUN ] MatrixTest.MatrixVectorMultiplication 35: [ OK ] MatrixTest.MatrixVectorMultiplication (0 ms) 35: [----------] 22 tests from MatrixTest (0 ms total) 35: 35: [----------] 25 tests from MultiDimArrayTest 35: [ RUN ] MultiDimArrayTest.canConstructAndFillStatic 35: [ OK ] MultiDimArrayTest.canConstructAndFillStatic (0 ms) 35: [ RUN ] MultiDimArrayTest.canConstructAndFillDynamic 35: [ OK ] MultiDimArrayTest.canConstructAndFillDynamic (0 ms) 35: [ RUN ] MultiDimArrayTest.canSetValuesInStatic 35: [ OK ] MultiDimArrayTest.canSetValuesInStatic (0 ms) 35: [ RUN ] MultiDimArrayTest.canSetValuesInDynamic 35: [ OK ] MultiDimArrayTest.canSetValuesInDynamic (0 ms) 35: [ RUN ] MultiDimArrayTest.canMoveConstructStatic 35: [ OK ] MultiDimArrayTest.canMoveConstructStatic (0 ms) 35: [ RUN ] MultiDimArrayTest.canMoveConstructDynamic 35: [ OK ] MultiDimArrayTest.canMoveConstructDynamic (0 ms) 35: [ RUN ] MultiDimArrayTest.canMoveAssignStatic 35: [ OK ] MultiDimArrayTest.canMoveAssignStatic (0 ms) 35: [ RUN ] MultiDimArrayTest.canMoveAssignDynamic 35: [ OK ] MultiDimArrayTest.canMoveAssignDynamic (0 ms) 35: [ RUN ] MultiDimArrayTest.canCopyConstructStatic 35: [ OK ] MultiDimArrayTest.canCopyConstructStatic (0 ms) 35: [ RUN ] MultiDimArrayTest.canCopyConstructDynamic 35: [ OK ] MultiDimArrayTest.canCopyConstructDynamic (0 ms) 35: [ RUN ] MultiDimArrayTest.canCopyAssignStatic 35: [ OK ] MultiDimArrayTest.canCopyAssignStatic (0 ms) 35: [ RUN ] MultiDimArrayTest.canCopyAssignDynamic 35: [ OK ] MultiDimArrayTest.canCopyAssignDynamic (0 ms) 35: [ RUN ] MultiDimArrayTest.canSwapStatic 35: [ OK ] MultiDimArrayTest.canSwapStatic (0 ms) 35: [ RUN ] MultiDimArrayTest.canSwapDynamic 35: [ OK ] MultiDimArrayTest.canSwapDynamic (0 ms) 35: [ RUN ] MultiDimArrayTest.staticMultiDimArrayExtent 35: [ OK ] MultiDimArrayTest.staticMultiDimArrayExtent (0 ms) 35: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayExtent 35: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayExtent (0 ms) 35: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayResizesToCorrectExtent 35: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayResizesToCorrectExtent (0 ms) 35: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayResizeAndSetValue 35: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayResizeAndSetValue (0 ms) 35: [ RUN ] MultiDimArrayTest.staticMultiDimArrayFromArray 35: [ OK ] MultiDimArrayTest.staticMultiDimArrayFromArray (0 ms) 35: [ RUN ] MultiDimArrayTest.conversionToView 35: [ OK ] MultiDimArrayTest.conversionToView (0 ms) 35: [ RUN ] MultiDimArrayTest.conversionToConstView 35: [ OK ] MultiDimArrayTest.conversionToConstView (0 ms) 35: [ RUN ] MultiDimArrayTest.viewBegin 35: [ OK ] MultiDimArrayTest.viewBegin (0 ms) 35: [ RUN ] MultiDimArrayTest.viewEnd 35: [ OK ] MultiDimArrayTest.viewEnd (0 ms) 35: [ RUN ] MultiDimArrayTest.constViewConstBegin 35: [ OK ] MultiDimArrayTest.constViewConstBegin (0 ms) 35: [ RUN ] MultiDimArrayTest.constViewConstEnd 35: [ OK ] MultiDimArrayTest.constViewConstEnd (0 ms) 35: [----------] 25 tests from MultiDimArrayTest (0 ms total) 35: 35: [----------] 4 tests from MultiDimArrayToMdSpanTest 35: [ RUN ] MultiDimArrayToMdSpanTest.convertsToMdSpan 35: [ OK ] MultiDimArrayToMdSpanTest.convertsToMdSpan (0 ms) 35: [ RUN ] MultiDimArrayToMdSpanTest.constArrayToMdSpan 35: [ OK ] MultiDimArrayToMdSpanTest.constArrayToMdSpan (0 ms) 35: [ RUN ] MultiDimArrayToMdSpanTest.nonConstArrayToConstMdSpan 35: [ OK ] MultiDimArrayToMdSpanTest.nonConstArrayToConstMdSpan (0 ms) 35: [ RUN ] MultiDimArrayToMdSpanTest.implicitConversionToMdSpan 35: [ OK ] MultiDimArrayToMdSpanTest.implicitConversionToMdSpan (0 ms) 35: [----------] 4 tests from MultiDimArrayToMdSpanTest (0 ms total) 35: 35: [----------] 9 tests from NelderMeadSimplexTest 35: [ RUN ] NelderMeadSimplexTest.BestVertex 35: [ OK ] NelderMeadSimplexTest.BestVertex (0 ms) 35: [ RUN ] NelderMeadSimplexTest.WorstVertex 35: [ OK ] NelderMeadSimplexTest.WorstVertex (0 ms) 35: [ RUN ] NelderMeadSimplexTest.SecondWorstValue 35: [ OK ] NelderMeadSimplexTest.SecondWorstValue (0 ms) 35: [ RUN ] NelderMeadSimplexTest.ReflectionPoint 35: [ OK ] NelderMeadSimplexTest.ReflectionPoint (0 ms) 35: [ RUN ] NelderMeadSimplexTest.EvaluateExpansionPoint 35: [ OK ] NelderMeadSimplexTest.EvaluateExpansionPoint (0 ms) 35: [ RUN ] NelderMeadSimplexTest.EvaluateContractionPoint 35: [ OK ] NelderMeadSimplexTest.EvaluateContractionPoint (0 ms) 35: [ RUN ] NelderMeadSimplexTest.SwapOutWorst 35: [ OK ] NelderMeadSimplexTest.SwapOutWorst (0 ms) 35: [ RUN ] NelderMeadSimplexTest.ShrinkSimplexPointsExceptBest 35: [ OK ] NelderMeadSimplexTest.ShrinkSimplexPointsExceptBest (0 ms) 35: [ RUN ] NelderMeadSimplexTest.OrientedLength 35: [ OK ] NelderMeadSimplexTest.OrientedLength (0 ms) 35: [----------] 9 tests from NelderMeadSimplexTest (0 ms total) 35: 35: [----------] 2 tests from NelderMead 35: [ RUN ] NelderMead.Optimizes2DFunctionCorrectly 35: [ OK ] NelderMead.Optimizes2DFunctionCorrectly (0 ms) 35: [ RUN ] NelderMead.Optimizes3DFunctorCorrectly 35: [ OK ] NelderMead.Optimizes3DFunctorCorrectly (0 ms) 35: [----------] 2 tests from NelderMead (0 ms total) 35: 35: [----------] 11 tests from PaddedVectorTest/0, where TypeParam = std::allocator 35: [ RUN ] PaddedVectorTest/0.DefaultConstructorWorks 35: [ OK ] PaddedVectorTest/0.DefaultConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/0.ResizeWorks 35: [ OK ] PaddedVectorTest/0.ResizeWorks (0 ms) 35: [ RUN ] PaddedVectorTest/0.ReserveWorks 35: [ OK ] PaddedVectorTest/0.ReserveWorks (0 ms) 35: [ RUN ] PaddedVectorTest/0.ReserveWorksTheSameAsNoReserve 35: [ OK ] PaddedVectorTest/0.ReserveWorksTheSameAsNoReserve (0 ms) 35: [ RUN ] PaddedVectorTest/0.MoveConstructorWorks 35: [ OK ] PaddedVectorTest/0.MoveConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/0.MoveConstructorWithAllocatorWorks 35: [ OK ] PaddedVectorTest/0.MoveConstructorWithAllocatorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/0.MoveAssignmentWorks 35: [ OK ] PaddedVectorTest/0.MoveAssignmentWorks (0 ms) 35: [ RUN ] PaddedVectorTest/0.ArrayRefConversionsAreIdentical 35: [ OK ] PaddedVectorTest/0.ArrayRefConversionsAreIdentical (0 ms) 35: [ RUN ] PaddedVectorTest/0.CanCopyAssign 35: [ OK ] PaddedVectorTest/0.CanCopyAssign (0 ms) 35: [ RUN ] PaddedVectorTest/0.CanMoveAssign 35: [ OK ] PaddedVectorTest/0.CanMoveAssign (0 ms) 35: [ RUN ] PaddedVectorTest/0.CanSwap 35: [ OK ] PaddedVectorTest/0.CanSwap (0 ms) 35: [----------] 11 tests from PaddedVectorTest/0 (0 ms total) 35: 35: [----------] 11 tests from PaddedVectorTest/1, where TypeParam = std::allocator 35: [ RUN ] PaddedVectorTest/1.DefaultConstructorWorks 35: [ OK ] PaddedVectorTest/1.DefaultConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/1.ResizeWorks 35: [ OK ] PaddedVectorTest/1.ResizeWorks (0 ms) 35: [ RUN ] PaddedVectorTest/1.ReserveWorks 35: [ OK ] PaddedVectorTest/1.ReserveWorks (0 ms) 35: [ RUN ] PaddedVectorTest/1.ReserveWorksTheSameAsNoReserve 35: [ OK ] PaddedVectorTest/1.ReserveWorksTheSameAsNoReserve (0 ms) 35: [ RUN ] PaddedVectorTest/1.MoveConstructorWorks 35: [ OK ] PaddedVectorTest/1.MoveConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/1.MoveConstructorWithAllocatorWorks 35: [ OK ] PaddedVectorTest/1.MoveConstructorWithAllocatorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/1.MoveAssignmentWorks 35: [ OK ] PaddedVectorTest/1.MoveAssignmentWorks (0 ms) 35: [ RUN ] PaddedVectorTest/1.ArrayRefConversionsAreIdentical 35: [ OK ] PaddedVectorTest/1.ArrayRefConversionsAreIdentical (0 ms) 35: [ RUN ] PaddedVectorTest/1.CanCopyAssign 35: [ OK ] PaddedVectorTest/1.CanCopyAssign (0 ms) 35: [ RUN ] PaddedVectorTest/1.CanMoveAssign 35: [ OK ] PaddedVectorTest/1.CanMoveAssign (0 ms) 35: [ RUN ] PaddedVectorTest/1.CanSwap 35: [ OK ] PaddedVectorTest/1.CanSwap (0 ms) 35: [----------] 11 tests from PaddedVectorTest/1 (0 ms total) 35: 35: [----------] 11 tests from PaddedVectorTest/2, where TypeParam = std::allocator 35: [ RUN ] PaddedVectorTest/2.DefaultConstructorWorks 35: [ OK ] PaddedVectorTest/2.DefaultConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/2.ResizeWorks 35: [ OK ] PaddedVectorTest/2.ResizeWorks (0 ms) 35: [ RUN ] PaddedVectorTest/2.ReserveWorks 35: [ OK ] PaddedVectorTest/2.ReserveWorks (0 ms) 35: [ RUN ] PaddedVectorTest/2.ReserveWorksTheSameAsNoReserve 35: [ OK ] PaddedVectorTest/2.ReserveWorksTheSameAsNoReserve (0 ms) 35: [ RUN ] PaddedVectorTest/2.MoveConstructorWorks 35: [ OK ] PaddedVectorTest/2.MoveConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/2.MoveConstructorWithAllocatorWorks 35: [ OK ] PaddedVectorTest/2.MoveConstructorWithAllocatorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/2.MoveAssignmentWorks 35: [ OK ] PaddedVectorTest/2.MoveAssignmentWorks (0 ms) 35: [ RUN ] PaddedVectorTest/2.ArrayRefConversionsAreIdentical 35: [ OK ] PaddedVectorTest/2.ArrayRefConversionsAreIdentical (0 ms) 35: [ RUN ] PaddedVectorTest/2.CanCopyAssign 35: [ OK ] PaddedVectorTest/2.CanCopyAssign (0 ms) 35: [ RUN ] PaddedVectorTest/2.CanMoveAssign 35: [ OK ] PaddedVectorTest/2.CanMoveAssign (0 ms) 35: [ RUN ] PaddedVectorTest/2.CanSwap 35: [ OK ] PaddedVectorTest/2.CanSwap (0 ms) 35: [----------] 11 tests from PaddedVectorTest/2 (0 ms total) 35: 35: [----------] 11 tests from PaddedVectorTest/3, where TypeParam = std::allocator > 35: [ RUN ] PaddedVectorTest/3.DefaultConstructorWorks 35: [ OK ] PaddedVectorTest/3.DefaultConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/3.ResizeWorks 35: [ OK ] PaddedVectorTest/3.ResizeWorks (0 ms) 35: [ RUN ] PaddedVectorTest/3.ReserveWorks 35: [ OK ] PaddedVectorTest/3.ReserveWorks (0 ms) 35: [ RUN ] PaddedVectorTest/3.ReserveWorksTheSameAsNoReserve 35: [ OK ] PaddedVectorTest/3.ReserveWorksTheSameAsNoReserve (0 ms) 35: [ RUN ] PaddedVectorTest/3.MoveConstructorWorks 35: [ OK ] PaddedVectorTest/3.MoveConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/3.MoveConstructorWithAllocatorWorks 35: [ OK ] PaddedVectorTest/3.MoveConstructorWithAllocatorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/3.MoveAssignmentWorks 35: [ OK ] PaddedVectorTest/3.MoveAssignmentWorks (0 ms) 35: [ RUN ] PaddedVectorTest/3.ArrayRefConversionsAreIdentical 35: [ OK ] PaddedVectorTest/3.ArrayRefConversionsAreIdentical (0 ms) 35: [ RUN ] PaddedVectorTest/3.CanCopyAssign 35: [ OK ] PaddedVectorTest/3.CanCopyAssign (0 ms) 35: [ RUN ] PaddedVectorTest/3.CanMoveAssign 35: [ OK ] PaddedVectorTest/3.CanMoveAssign (0 ms) 35: [ RUN ] PaddedVectorTest/3.CanSwap 35: [ OK ] PaddedVectorTest/3.CanSwap (0 ms) 35: [----------] 11 tests from PaddedVectorTest/3 (0 ms total) 35: 35: [----------] 11 tests from PaddedVectorTest/4, where TypeParam = std::allocator > 35: [ RUN ] PaddedVectorTest/4.DefaultConstructorWorks 35: [ OK ] PaddedVectorTest/4.DefaultConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/4.ResizeWorks 35: [ OK ] PaddedVectorTest/4.ResizeWorks (0 ms) 35: [ RUN ] PaddedVectorTest/4.ReserveWorks 35: [ OK ] PaddedVectorTest/4.ReserveWorks (0 ms) 35: [ RUN ] PaddedVectorTest/4.ReserveWorksTheSameAsNoReserve 35: [ OK ] PaddedVectorTest/4.ReserveWorksTheSameAsNoReserve (0 ms) 35: [ RUN ] PaddedVectorTest/4.MoveConstructorWorks 35: [ OK ] PaddedVectorTest/4.MoveConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/4.MoveConstructorWithAllocatorWorks 35: [ OK ] PaddedVectorTest/4.MoveConstructorWithAllocatorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/4.MoveAssignmentWorks 35: [ OK ] PaddedVectorTest/4.MoveAssignmentWorks (0 ms) 35: [ RUN ] PaddedVectorTest/4.ArrayRefConversionsAreIdentical 35: [ OK ] PaddedVectorTest/4.ArrayRefConversionsAreIdentical (0 ms) 35: [ RUN ] PaddedVectorTest/4.CanCopyAssign 35: [ OK ] PaddedVectorTest/4.CanCopyAssign (0 ms) 35: [ RUN ] PaddedVectorTest/4.CanMoveAssign 35: [ OK ] PaddedVectorTest/4.CanMoveAssign (0 ms) 35: [ RUN ] PaddedVectorTest/4.CanSwap 35: [ OK ] PaddedVectorTest/4.CanSwap (0 ms) 35: [----------] 11 tests from PaddedVectorTest/4 (0 ms total) 35: 35: [----------] 11 tests from PaddedVectorTest/5, where TypeParam = gmx::Allocator 35: [ RUN ] PaddedVectorTest/5.DefaultConstructorWorks 35: [ OK ] PaddedVectorTest/5.DefaultConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/5.ResizeWorks 35: [ OK ] PaddedVectorTest/5.ResizeWorks (0 ms) 35: [ RUN ] PaddedVectorTest/5.ReserveWorks 35: [ OK ] PaddedVectorTest/5.ReserveWorks (0 ms) 35: [ RUN ] PaddedVectorTest/5.ReserveWorksTheSameAsNoReserve 35: [ OK ] PaddedVectorTest/5.ReserveWorksTheSameAsNoReserve (0 ms) 35: [ RUN ] PaddedVectorTest/5.MoveConstructorWorks 35: [ OK ] PaddedVectorTest/5.MoveConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/5.MoveConstructorWithAllocatorWorks 35: [ OK ] PaddedVectorTest/5.MoveConstructorWithAllocatorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/5.MoveAssignmentWorks 35: [ OK ] PaddedVectorTest/5.MoveAssignmentWorks (0 ms) 35: [ RUN ] PaddedVectorTest/5.ArrayRefConversionsAreIdentical 35: [ OK ] PaddedVectorTest/5.ArrayRefConversionsAreIdentical (0 ms) 35: [ RUN ] PaddedVectorTest/5.CanCopyAssign 35: [ OK ] PaddedVectorTest/5.CanCopyAssign (0 ms) 35: [ RUN ] PaddedVectorTest/5.CanMoveAssign 35: [ OK ] PaddedVectorTest/5.CanMoveAssign (0 ms) 35: [ RUN ] PaddedVectorTest/5.CanSwap 35: [ OK ] PaddedVectorTest/5.CanSwap (0 ms) 35: [----------] 11 tests from PaddedVectorTest/5 (0 ms total) 35: 35: [----------] 11 tests from PaddedVectorTest/6, where TypeParam = gmx::Allocator 35: [ RUN ] PaddedVectorTest/6.DefaultConstructorWorks 35: [ OK ] PaddedVectorTest/6.DefaultConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/6.ResizeWorks 35: [ OK ] PaddedVectorTest/6.ResizeWorks (0 ms) 35: [ RUN ] PaddedVectorTest/6.ReserveWorks 35: [ OK ] PaddedVectorTest/6.ReserveWorks (0 ms) 35: [ RUN ] PaddedVectorTest/6.ReserveWorksTheSameAsNoReserve 35: [ OK ] PaddedVectorTest/6.ReserveWorksTheSameAsNoReserve (0 ms) 35: [ RUN ] PaddedVectorTest/6.MoveConstructorWorks 35: [ OK ] PaddedVectorTest/6.MoveConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/6.MoveConstructorWithAllocatorWorks 35: [ OK ] PaddedVectorTest/6.MoveConstructorWithAllocatorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/6.MoveAssignmentWorks 35: [ OK ] PaddedVectorTest/6.MoveAssignmentWorks (0 ms) 35: [ RUN ] PaddedVectorTest/6.ArrayRefConversionsAreIdentical 35: [ OK ] PaddedVectorTest/6.ArrayRefConversionsAreIdentical (0 ms) 35: [ RUN ] PaddedVectorTest/6.CanCopyAssign 35: [ OK ] PaddedVectorTest/6.CanCopyAssign (0 ms) 35: [ RUN ] PaddedVectorTest/6.CanMoveAssign 35: [ OK ] PaddedVectorTest/6.CanMoveAssign (0 ms) 35: [ RUN ] PaddedVectorTest/6.CanSwap 35: [ OK ] PaddedVectorTest/6.CanSwap (0 ms) 35: [----------] 11 tests from PaddedVectorTest/6 (0 ms total) 35: 35: [----------] 11 tests from PaddedVectorTest/7, where TypeParam = gmx::Allocator 35: [ RUN ] PaddedVectorTest/7.DefaultConstructorWorks 35: [ OK ] PaddedVectorTest/7.DefaultConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/7.ResizeWorks 35: [ OK ] PaddedVectorTest/7.ResizeWorks (0 ms) 35: [ RUN ] PaddedVectorTest/7.ReserveWorks 35: [ OK ] PaddedVectorTest/7.ReserveWorks (0 ms) 35: [ RUN ] PaddedVectorTest/7.ReserveWorksTheSameAsNoReserve 35: [ OK ] PaddedVectorTest/7.ReserveWorksTheSameAsNoReserve (0 ms) 35: [ RUN ] PaddedVectorTest/7.MoveConstructorWorks 35: [ OK ] PaddedVectorTest/7.MoveConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/7.MoveConstructorWithAllocatorWorks 35: [ OK ] PaddedVectorTest/7.MoveConstructorWithAllocatorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/7.MoveAssignmentWorks 35: [ OK ] PaddedVectorTest/7.MoveAssignmentWorks (0 ms) 35: [ RUN ] PaddedVectorTest/7.ArrayRefConversionsAreIdentical 35: [ OK ] PaddedVectorTest/7.ArrayRefConversionsAreIdentical (0 ms) 35: [ RUN ] PaddedVectorTest/7.CanCopyAssign 35: [ OK ] PaddedVectorTest/7.CanCopyAssign (0 ms) 35: [ RUN ] PaddedVectorTest/7.CanMoveAssign 35: [ OK ] PaddedVectorTest/7.CanMoveAssign (0 ms) 35: [ RUN ] PaddedVectorTest/7.CanSwap 35: [ OK ] PaddedVectorTest/7.CanSwap (0 ms) 35: [----------] 11 tests from PaddedVectorTest/7 (0 ms total) 35: 35: [----------] 11 tests from PaddedVectorTest/8, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 35: [ RUN ] PaddedVectorTest/8.DefaultConstructorWorks 35: [ OK ] PaddedVectorTest/8.DefaultConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/8.ResizeWorks 35: [ OK ] PaddedVectorTest/8.ResizeWorks (0 ms) 35: [ RUN ] PaddedVectorTest/8.ReserveWorks 35: [ OK ] PaddedVectorTest/8.ReserveWorks (0 ms) 35: [ RUN ] PaddedVectorTest/8.ReserveWorksTheSameAsNoReserve 35: [ OK ] PaddedVectorTest/8.ReserveWorksTheSameAsNoReserve (0 ms) 35: [ RUN ] PaddedVectorTest/8.MoveConstructorWorks 35: [ OK ] PaddedVectorTest/8.MoveConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/8.MoveConstructorWithAllocatorWorks 35: [ OK ] PaddedVectorTest/8.MoveConstructorWithAllocatorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/8.MoveAssignmentWorks 35: [ OK ] PaddedVectorTest/8.MoveAssignmentWorks (0 ms) 35: [ RUN ] PaddedVectorTest/8.ArrayRefConversionsAreIdentical 35: [ OK ] PaddedVectorTest/8.ArrayRefConversionsAreIdentical (0 ms) 35: [ RUN ] PaddedVectorTest/8.CanCopyAssign 35: [ OK ] PaddedVectorTest/8.CanCopyAssign (0 ms) 35: [ RUN ] PaddedVectorTest/8.CanMoveAssign 35: [ OK ] PaddedVectorTest/8.CanMoveAssign (0 ms) 35: [ RUN ] PaddedVectorTest/8.CanSwap 35: [ OK ] PaddedVectorTest/8.CanSwap (0 ms) 35: [----------] 11 tests from PaddedVectorTest/8 (0 ms total) 35: 35: [----------] 11 tests from PaddedVectorTest/9, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 35: [ RUN ] PaddedVectorTest/9.DefaultConstructorWorks 35: [ OK ] PaddedVectorTest/9.DefaultConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/9.ResizeWorks 35: [ OK ] PaddedVectorTest/9.ResizeWorks (0 ms) 35: [ RUN ] PaddedVectorTest/9.ReserveWorks 35: [ OK ] PaddedVectorTest/9.ReserveWorks (0 ms) 35: [ RUN ] PaddedVectorTest/9.ReserveWorksTheSameAsNoReserve 35: [ OK ] PaddedVectorTest/9.ReserveWorksTheSameAsNoReserve (0 ms) 35: [ RUN ] PaddedVectorTest/9.MoveConstructorWorks 35: [ OK ] PaddedVectorTest/9.MoveConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/9.MoveConstructorWithAllocatorWorks 35: [ OK ] PaddedVectorTest/9.MoveConstructorWithAllocatorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/9.MoveAssignmentWorks 35: [ OK ] PaddedVectorTest/9.MoveAssignmentWorks (0 ms) 35: [ RUN ] PaddedVectorTest/9.ArrayRefConversionsAreIdentical 35: [ OK ] PaddedVectorTest/9.ArrayRefConversionsAreIdentical (0 ms) 35: [ RUN ] PaddedVectorTest/9.CanCopyAssign 35: [ OK ] PaddedVectorTest/9.CanCopyAssign (0 ms) 35: [ RUN ] PaddedVectorTest/9.CanMoveAssign 35: [ OK ] PaddedVectorTest/9.CanMoveAssign (0 ms) 35: [ RUN ] PaddedVectorTest/9.CanSwap 35: [ OK ] PaddedVectorTest/9.CanSwap (0 ms) 35: [----------] 11 tests from PaddedVectorTest/9 (0 ms total) 35: 35: [----------] 41 tests from RVecTest 35: [ RUN ] RVecTest.CanBeStoredInVector 35: [ OK ] RVecTest.CanBeStoredInVector (0 ms) 35: [ RUN ] RVecTest.ConvertsImplicitlyFrom_rvec 35: [ OK ] RVecTest.ConvertsImplicitlyFrom_rvec (0 ms) 35: [ RUN ] RVecTest.ConvertsImplicitlyTo_rvec 35: [ OK ] RVecTest.ConvertsImplicitlyTo_rvec (0 ms) 35: [ RUN ] RVecTest.WorksAsMutable_rvec 35: [ OK ] RVecTest.WorksAsMutable_rvec (0 ms) 35: [ RUN ] RVecTest.WorksAs_rvec_Array 35: [ OK ] RVecTest.WorksAs_rvec_Array (0 ms) 35: [ RUN ] RVecTest.ComparesEqual 35: [ OK ] RVecTest.ComparesEqual (0 ms) 35: [ RUN ] RVecTest.ComparesUnequal 35: [ OK ] RVecTest.ComparesUnequal (0 ms) 35: [ RUN ] RVecTest.CanAddRVecToRvec 35: [ OK ] RVecTest.CanAddRVecToRvec (0 ms) 35: [ RUN ] RVecTest.CanAddAssignRVecToRvec 35: [ OK ] RVecTest.CanAddAssignRVecToRvec (0 ms) 35: [ RUN ] RVecTest.CanSubtractRVecFromRvec 35: [ OK ] RVecTest.CanSubtractRVecFromRvec (0 ms) 35: [ RUN ] RVecTest.CanSubtractAssignRVecFromRvec 35: [ OK ] RVecTest.CanSubtractAssignRVecFromRvec (0 ms) 35: [ RUN ] RVecTest.CanDotProductRVecByRvec 35: [ OK ] RVecTest.CanDotProductRVecByRvec (0 ms) 35: [ RUN ] RVecTest.CanCrossProductRVecByRvec 35: [ OK ] RVecTest.CanCrossProductRVecByRvec (0 ms) 35: [ RUN ] RVecTest.CanDivideRVecInplace 35: [ OK ] RVecTest.CanDivideRVecInplace (0 ms) 35: [ RUN ] RVecTest.CanScaleRVec 35: [ OK ] RVecTest.CanScaleRVec (0 ms) 35: [ RUN ] RVecTest.CanDivideRVec 35: [ OK ] RVecTest.CanDivideRVec (0 ms) 35: [ RUN ] RVecTest.CanDoUnitvFromRVec 35: [ OK ] RVecTest.CanDoUnitvFromRVec (0 ms) 35: [ RUN ] RVecTest.CanSqLengthOfRVec 35: [ OK ] RVecTest.CanSqLengthOfRVec (0 ms) 35: [ RUN ] RVecTest.CanLengthOfRVec 35: [ OK ] RVecTest.CanLengthOfRVec (0 ms) 35: [ RUN ] RVecTest.CanCastToRVec 35: [ OK ] RVecTest.CanCastToRVec (0 ms) 35: [ RUN ] RVecTest.CanCastToDVec 35: [ OK ] RVecTest.CanCastToDVec (0 ms) 35: [ RUN ] RVecTest.CanLeftScalarMultiply 35: [ OK ] RVecTest.CanLeftScalarMultiply (0 ms) 35: [ RUN ] RVecTest.CanRightScalarMultiply 35: [ OK ] RVecTest.CanRightScalarMultiply (0 ms) 35: [ RUN ] RVecTest.CanGetUnitvFromRVec 35: [ OK ] RVecTest.CanGetUnitvFromRVec (0 ms) 35: [ RUN ] RVecTest.CanGetSqLengthOfRVec 35: [ OK ] RVecTest.CanGetSqLengthOfRVec (0 ms) 35: [ RUN ] RVecTest.CanGetLengthOfRVec 35: [ OK ] RVecTest.CanGetLengthOfRVec (0 ms) 35: [ RUN ] RVecTest.CanDoCrossProductOfRVec 35: [ OK ] RVecTest.CanDoCrossProductOfRVec (0 ms) 35: [ RUN ] RVecTest.CanDoDotProductOfRVec 35: [ OK ] RVecTest.CanDoDotProductOfRVec (0 ms) 35: [ RUN ] RVecTest.CanScaleByVector 35: [ OK ] RVecTest.CanScaleByVector (0 ms) 35: [ RUN ] RVecTest.CanNegate 35: [ OK ] RVecTest.CanNegate (0 ms) 35: [ RUN ] RVecTest.asIVec 35: [ OK ] RVecTest.asIVec (0 ms) 35: [ RUN ] RVecTest.elementWiseMin 35: [ OK ] RVecTest.elementWiseMin (0 ms) 35: [ RUN ] RVecTest.elementWiseMax 35: [ OK ] RVecTest.elementWiseMax (0 ms) 35: [ RUN ] RVecTest.WorksAs_dvec_Reference 35: [ OK ] RVecTest.WorksAs_dvec_Reference (0 ms) 35: [ RUN ] RVecTest.WorksAs_ivec_Reference 35: [ OK ] RVecTest.WorksAs_ivec_Reference (0 ms) 35: [ RUN ] RVecTest.WorksAs_rvec_Reference 35: [ OK ] RVecTest.WorksAs_rvec_Reference (0 ms) 35: [ RUN ] RVecTest.CopyConstructorWorks 35: [ OK ] RVecTest.CopyConstructorWorks (0 ms) 35: [ RUN ] RVecTest.CopyAssignmentWorks 35: [ OK ] RVecTest.CopyAssignmentWorks (0 ms) 35: [ RUN ] RVecTest.MoveConstructorWorks 35: [ OK ] RVecTest.MoveConstructorWorks (0 ms) 35: [ RUN ] RVecTest.MoveAssignmentWorks 35: [ OK ] RVecTest.MoveAssignmentWorks (0 ms) 35: [ RUN ] RVecTest.UsableInConstexpr 35: [ OK ] RVecTest.UsableInConstexpr (0 ms) 35: [----------] 41 tests from RVecTest (0 ms total) 35: 35: [----------] Global test environment tear-down 35: [==========] 328 tests from 41 test suites ran. (43 ms total) 35: [ PASSED ] 328 tests. 35/92 Test #35: MathUnitTests ............................. Passed 0.20 sec test 36 Start 36: MdrunUtilityUnitTests 36: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrunutility-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunUtilityUnitTests.xml" 36: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests 36: Test timeout computed to be: 30 36: [==========] Running 21 tests from 2 test suites. 36: [----------] Global test environment set-up. 36: [----------] 4 tests from MDModulesNotifierTest 36: [ RUN ] MDModulesNotifierTest.AddConsumer 36: [ OK ] MDModulesNotifierTest.AddConsumer (0 ms) 36: [ RUN ] MDModulesNotifierTest.AddConsumerWithPointerParameter 36: [ OK ] MDModulesNotifierTest.AddConsumerWithPointerParameter (0 ms) 36: [ RUN ] MDModulesNotifierTest.AddTwoDifferentConsumers 36: [ OK ] MDModulesNotifierTest.AddTwoDifferentConsumers (0 ms) 36: [ RUN ] MDModulesNotifierTest.AddConsumerOfTwoResources 36: [ OK ] MDModulesNotifierTest.AddConsumerOfTwoResources (0 ms) 36: [----------] 4 tests from MDModulesNotifierTest (0 ms total) 36: 36: [----------] 17 tests from ThreadAffinityTest 36: [ RUN ] ThreadAffinityTest.DoesNothingWhenDisabled 36: [ OK ] ThreadAffinityTest.DoesNothingWhenDisabled (0 ms) 36: [ RUN ] ThreadAffinityTest.DoesNothingWhenNotSupported 36: [ OK ] ThreadAffinityTest.DoesNothingWhenNotSupported (0 ms) 36: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads 36: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads (0 ms) 36: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyUserSetThreads 36: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyUserSetThreads (0 ms) 36: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyAutoSetThreads 36: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyAutoSetThreads (0 ms) 36: [ RUN ] ThreadAffinityTest.DoesNothingWithUnknownHardware 36: [ OK ] ThreadAffinityTest.DoesNothingWithUnknownHardware (0 ms) 36: [ RUN ] ThreadAffinityTest.DoesNothingWithTooManyThreads 36: [ OK ] ThreadAffinityTest.DoesNothingWithTooManyThreads (0 ms) 36: [ RUN ] ThreadAffinityTest.DoesNothingWithTooLargeOffset 36: [ OK ] ThreadAffinityTest.DoesNothingWithTooLargeOffset (0 ms) 36: [ RUN ] ThreadAffinityTest.DoesNothingWithTooLargeStride 36: [ OK ] ThreadAffinityTest.DoesNothingWithTooLargeStride (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsSingleThreadWithAuto 36: [ OK ] ThreadAffinityTest.PinsSingleThreadWithAuto (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsSingleThreadWhenForced 36: [ OK ] ThreadAffinityTest.PinsSingleThreadWhenForced (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced 36: [ OK ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced (0 ms) 36: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread 36: NOTE: Affinity setting failed. 36: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto 36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced 36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads 36: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) 36: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 36: NOTE: Affinity setting for 1/2 threads failed. 36: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) 36: [----------] 17 tests from ThreadAffinityTest (3 ms total) 36: 36: [----------] Global test environment tear-down 36: [==========] 21 tests from 2 test suites ran. (3 ms total) 36: [ PASSED ] 21 tests. 36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.19 sec test 37 Start 37: MdrunUtilityMpiUnitTests 37: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrunutility-mpi-test "-ntmpi" "4" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunUtilityMpiUnitTests.xml" 37: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests 37: Test timeout computed to be: 30 37: [==========] Running 13 tests from 2 test suites. 37: [----------] Global test environment set-up. 37: [----------] 6 tests from ThreadAffinityMultiRankTest 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode 37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (1 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride 37: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (1 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes 37: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (0 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled 37: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto 37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce 37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) 37: [----------] 6 tests from ThreadAffinityMultiRankTest (5 ms total) 37: 37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) 37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (6 ms total) 37: 37: [----------] Global test environment tear-down 37: [==========] 13 tests from 2 test suites ran. (12 ms total) 37: [ PASSED ] 13 tests. 37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.02 sec test 38 Start 38: MDSpanTests 38: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdspan-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MDSpanTests.xml" 38: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests 38: Test timeout computed to be: 30 38: [==========] Running 32 tests from 7 test suites. 38: [----------] Global test environment set-up. 38: [----------] 4 tests from BasicAccessorPolicy 38: [ RUN ] BasicAccessorPolicy.Decay 38: [ OK ] BasicAccessorPolicy.Decay (0 ms) 38: [ RUN ] BasicAccessorPolicy.Access 38: [ OK ] BasicAccessorPolicy.Access (0 ms) 38: [ RUN ] BasicAccessorPolicy.Offset 38: [ OK ] BasicAccessorPolicy.Offset (0 ms) 38: [ RUN ] BasicAccessorPolicy.CopyAccessor 38: [ OK ] BasicAccessorPolicy.CopyAccessor (0 ms) 38: [----------] 4 tests from BasicAccessorPolicy (0 ms total) 38: 38: [----------] 4 tests from ExtentsTest 38: [ RUN ] ExtentsTest.Construction 38: [ OK ] ExtentsTest.Construction (0 ms) 38: [ RUN ] ExtentsTest.PurelyStatic 38: [ OK ] ExtentsTest.PurelyStatic (0 ms) 38: [ RUN ] ExtentsTest.RankNought 38: [ OK ] ExtentsTest.RankNought (0 ms) 38: [ RUN ] ExtentsTest.Assignment 38: [ OK ] ExtentsTest.Assignment (0 ms) 38: [----------] 4 tests from ExtentsTest (0 ms total) 38: 38: [----------] 8 tests from MdSpanExtension 38: [ RUN ] MdSpanExtension.SlicingAllStatic 38: [ OK ] MdSpanExtension.SlicingAllStatic (0 ms) 38: [ RUN ] MdSpanExtension.SlicingDynamic 38: [ OK ] MdSpanExtension.SlicingDynamic (0 ms) 38: [ RUN ] MdSpanExtension.SlicingAllStatic3D 38: [ OK ] MdSpanExtension.SlicingAllStatic3D (0 ms) 38: [ RUN ] MdSpanExtension.SlicingEqualsView3D 38: [ OK ] MdSpanExtension.SlicingEqualsView3D (0 ms) 38: [ RUN ] MdSpanExtension.additionWorks 38: [ OK ] MdSpanExtension.additionWorks (0 ms) 38: [ RUN ] MdSpanExtension.subtractionWorks 38: [ OK ] MdSpanExtension.subtractionWorks (0 ms) 38: [ RUN ] MdSpanExtension.multiplicationWorks 38: [ OK ] MdSpanExtension.multiplicationWorks (0 ms) 38: [ RUN ] MdSpanExtension.divisionWorks 38: [ OK ] MdSpanExtension.divisionWorks (0 ms) 38: [----------] 8 tests from MdSpanExtension (0 ms total) 38: 38: [----------] 3 tests from LayoutTests 38: [ RUN ] LayoutTests.LayoutRightConstruction 38: [ OK ] LayoutTests.LayoutRightConstruction (0 ms) 38: [ RUN ] LayoutTests.LayoutRightProperties 38: [ OK ] LayoutTests.LayoutRightProperties (0 ms) 38: [ RUN ] LayoutTests.LayoutRightOperator 38: [ OK ] LayoutTests.LayoutRightOperator (0 ms) 38: [----------] 3 tests from LayoutTests (0 ms total) 38: 38: [----------] 1 test from MdSpanTest 38: [ RUN ] MdSpanTest.MdSpanWrapsBasicMdSpanCorrectly 38: [ OK ] MdSpanTest.MdSpanWrapsBasicMdSpanCorrectly (0 ms) 38: [----------] 1 test from MdSpanTest (0 ms total) 38: 38: [----------] 6 tests from MdSpanTest/0, where TypeParam = gmx::basic_mdspan, gmx::layout_right, gmx::accessor_basic > 38: [ RUN ] MdSpanTest/0.Rank 38: [ OK ] MdSpanTest/0.Rank (0 ms) 38: [ RUN ] MdSpanTest/0.DynamicRank 38: [ OK ] MdSpanTest/0.DynamicRank (0 ms) 38: [ RUN ] MdSpanTest/0.Extents 38: [ OK ] MdSpanTest/0.Extents (0 ms) 38: [ RUN ] MdSpanTest/0.Strides 38: [ OK ] MdSpanTest/0.Strides (0 ms) 38: [ RUN ] MdSpanTest/0.Properties 38: [ OK ] MdSpanTest/0.Properties (0 ms) 38: [ RUN ] MdSpanTest/0.Operator 38: [ OK ] MdSpanTest/0.Operator (0 ms) 38: [----------] 6 tests from MdSpanTest/0 (0 ms total) 38: 38: [----------] 6 tests from MdSpanTest/1, where TypeParam = gmx::basic_mdspan, gmx::layout_right, gmx::accessor_basic > 38: [ RUN ] MdSpanTest/1.Rank 38: [ OK ] MdSpanTest/1.Rank (0 ms) 38: [ RUN ] MdSpanTest/1.DynamicRank 38: [ OK ] MdSpanTest/1.DynamicRank (0 ms) 38: [ RUN ] MdSpanTest/1.Extents 38: [ OK ] MdSpanTest/1.Extents (0 ms) 38: [ RUN ] MdSpanTest/1.Strides 38: [ OK ] MdSpanTest/1.Strides (0 ms) 38: [ RUN ] MdSpanTest/1.Properties 38: [ OK ] MdSpanTest/1.Properties (0 ms) 38: [ RUN ] MdSpanTest/1.Operator 38: [ OK ] MdSpanTest/1.Operator (0 ms) 38: [----------] 6 tests from MdSpanTest/1 (0 ms total) 38: 38: [----------] Global test environment tear-down 38: [==========] 32 tests from 7 test suites ran. (0 ms total) 38: [ PASSED ] 32 tests. 38/92 Test #38: MDSpanTests ............................... Passed 0.01 sec test 39 Start 39: MdtypesUnitTest 39: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdtypes-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdtypesUnitTest.xml" 39: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests 39: Test timeout computed to be: 30 39: [==========] Running 97 tests from 7 test suites. 39: [----------] Global test environment set-up. 39: [----------] 4 tests from ForeingLambdaTermsDhdl 39: [ RUN ] ForeingLambdaTermsDhdl.RateCheckWorks 39: [ OK ] ForeingLambdaTermsDhdl.RateCheckWorks (0 ms) 39: [ RUN ] ForeingLambdaTermsDhdl.AllLinear 39: [ OK ] ForeingLambdaTermsDhdl.AllLinear (0 ms) 39: [ RUN ] ForeingLambdaTermsDhdl.AllLinearNegative 39: [ OK ] ForeingLambdaTermsDhdl.AllLinearNegative (0 ms) 39: [ RUN ] ForeingLambdaTermsDhdl.SeparateVdwCoul 39: [ OK ] ForeingLambdaTermsDhdl.SeparateVdwCoul (0 ms) 39: [----------] 4 tests from ForeingLambdaTermsDhdl (0 ms total) 39: 39: [----------] 4 tests from ObservablesReducerTest 39: [ RUN ] ObservablesReducerTest.CanMoveAssign 39: [ OK ] ObservablesReducerTest.CanMoveAssign (0 ms) 39: [ RUN ] ObservablesReducerTest.CanMoveConstruct 39: [ OK ] ObservablesReducerTest.CanMoveConstruct (0 ms) 39: [ RUN ] ObservablesReducerTest.CanBuildAndUseWithNoSubscribers 39: [ OK ] ObservablesReducerTest.CanBuildAndUseWithNoSubscribers (0 ms) 39: [ RUN ] ObservablesReducerTest.CanBuildAndUseWithOneSubscriber 39: [ OK ] ObservablesReducerTest.CanBuildAndUseWithOneSubscriber (0 ms) 39: [----------] 4 tests from ObservablesReducerTest (0 ms total) 39: 39: [----------] 2 tests from CheckpointDataTest 39: [ RUN ] CheckpointDataTest.SingleDataTest 39: [ OK ] CheckpointDataTest.SingleDataTest (1433 ms) 39: [ RUN ] CheckpointDataTest.MultiDataTest 39: [ OK ] CheckpointDataTest.MultiDataTest (784 ms) 39: [----------] 2 tests from CheckpointDataTest (2218 ms total) 39: 39: [----------] 7 tests from ForceBuffers 39: [ RUN ] ForceBuffers.ConstructsUnpinned 39: [ OK ] ForceBuffers.ConstructsUnpinned (0 ms) 39: [ RUN ] ForceBuffers.ConstructsPinned 39: [ OK ] ForceBuffers.ConstructsPinned (0 ms) 39: [ RUN ] ForceBuffers.ConstructsEmpty 39: [ OK ] ForceBuffers.ConstructsEmpty (0 ms) 39: [ RUN ] ForceBuffers.ResizeWorks 39: [ OK ] ForceBuffers.ResizeWorks (0 ms) 39: [ RUN ] ForceBuffers.PaddingWorks 39: [ OK ] ForceBuffers.PaddingWorks (0 ms) 39: [ RUN ] ForceBuffers.CopyWorks 39: [ OK ] ForceBuffers.CopyWorks (0 ms) 39: [ RUN ] ForceBuffers.CopyDoesNotPin 39: [ OK ] ForceBuffers.CopyDoesNotPin (0 ms) 39: [----------] 7 tests from ForceBuffers (0 ms total) 39: 39: [----------] 5 tests from MultipleTimeStepping 39: [ RUN ] MultipleTimeStepping.ChecksNumLevels 39: [ OK ] MultipleTimeStepping.ChecksNumLevels (0 ms) 39: [ RUN ] MultipleTimeStepping.SelectsForceGroups 39: [ OK ] MultipleTimeStepping.SelectsForceGroups (0 ms) 39: [ RUN ] MultipleTimeStepping.ChecksStepFactor 39: [ OK ] MultipleTimeStepping.ChecksStepFactor (0 ms) 39: [ RUN ] MultipleTimeStepping.ChecksPmeIsAtLastLevel 39: [ OK ] MultipleTimeStepping.ChecksPmeIsAtLastLevel (0 ms) 39: [ RUN ] MultipleTimeStepping.ChecksIntegrator 39: [ OK ] MultipleTimeStepping.ChecksIntegrator (0 ms) 39: [----------] 5 tests from MultipleTimeStepping (0 ms total) 39: 39: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers1numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers1numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers1numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers1numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers1numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers1numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers2numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers2numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers2numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers2numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers2numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers2numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers3numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers3numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers3numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers3numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers3numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers3numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers0numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers0numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers0numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers0numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers0numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers0numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers1numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers1numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers1numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers1numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers1numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers1numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers2numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers2numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers2numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers2numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers2numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers2numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers3numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers3numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers3numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers3numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers3numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers3numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers0numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers0numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers0numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers0numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers0numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers0numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers1numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers1numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers1numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers1numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers1numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers1numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers2numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers2numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers2numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers2numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers2numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers2numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers0numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers0numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers0numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers0numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers0numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers0numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers1numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers1numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers1numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers1numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers1numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers1numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers3numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers3numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers3numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers3numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers3numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers3numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers0numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers0numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers0numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers0numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers0numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers0numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers1numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers1numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers1numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers1numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers1numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers1numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers2numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers2numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers2numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers2numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers2numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers2numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) 39: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (1 ms total) 39: 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/0 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/1 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/1 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/2 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/2 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/3 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/3 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/4 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/4 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/5 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/5 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/6 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/6 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/7 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/7 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/8 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/8 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/9 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/9 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/10 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/10 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/11 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/11 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/12 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/12 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/13 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/13 (0 ms) 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/14 39: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/14 (0 ms) 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 39: 39: [----------] Global test environment tear-down 39: [==========] 97 tests from 7 test suites ran. (2220 ms total) 39: [ PASSED ] 97 tests. 39/92 Test #39: MdtypesUnitTest ........................... Passed 2.23 sec test 40 Start 40: OnlineHelpUnitTests 40: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/onlinehelp-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/OnlineHelpUnitTests.xml" 40: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests 40: Test timeout computed to be: 30 40: [==========] Running 22 tests from 4 test suites. 40: [----------] Global test environment set-up. 40: [----------] 6 tests from TextTableFormatterTest 40: [ RUN ] TextTableFormatterTest.HandlesBasicCase 40: [ OK ] TextTableFormatterTest.HandlesBasicCase (0 ms) 40: [ RUN ] TextTableFormatterTest.HandlesEmptyColumnTitles 40: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (0 ms) 40: [ RUN ] TextTableFormatterTest.HandlesIndentation 40: [ OK ] TextTableFormatterTest.HandlesIndentation (0 ms) 40: [ RUN ] TextTableFormatterTest.HandlesOverflowingLines 40: [ OK ] TextTableFormatterTest.HandlesOverflowingLines (0 ms) 40: [ RUN ] TextTableFormatterTest.HandlesLastColumnFolding 40: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 40: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns 40: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) 40: [----------] 6 tests from TextTableFormatterTest (0 ms total) 40: 40: [----------] 3 tests from HelpManagerTest 40: [ RUN ] HelpManagerTest.HandlesRootTopic 40: [ OK ] HelpManagerTest.HandlesRootTopic (0 ms) 40: [ RUN ] HelpManagerTest.HandlesSubTopics 40: [ OK ] HelpManagerTest.HandlesSubTopics (0 ms) 40: [ RUN ] HelpManagerTest.HandlesInvalidTopics 40: [ OK ] HelpManagerTest.HandlesInvalidTopics (0 ms) 40: [----------] 3 tests from HelpManagerTest (0 ms total) 40: 40: [----------] 2 tests from HelpTopicFormattingTest 40: [ RUN ] HelpTopicFormattingTest.FormatsSimpleTopic 40: [ OK ] HelpTopicFormattingTest.FormatsSimpleTopic (0 ms) 40: [ RUN ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics 40: [ OK ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics (0 ms) 40: [----------] 2 tests from HelpTopicFormattingTest (0 ms total) 40: 40: [----------] 11 tests from HelpWriterContextTest 40: [ RUN ] HelpWriterContextTest.FormatsParagraphs 40: [ OK ] HelpWriterContextTest.FormatsParagraphs (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsRstStyleParagraphs 40: [ OK ] HelpWriterContextTest.FormatsRstStyleParagraphs (0 ms) 40: [ RUN ] HelpWriterContextTest.CleansUpExtraWhitespace 40: [ OK ] HelpWriterContextTest.CleansUpExtraWhitespace (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsLiteralText 40: [ OK ] HelpWriterContextTest.FormatsLiteralText (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsLiteralTextAtBeginning 40: [ OK ] HelpWriterContextTest.FormatsLiteralTextAtBeginning (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsLiteralTextWithIndentation 40: [ OK ] HelpWriterContextTest.FormatsLiteralTextWithIndentation (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsBulletList 40: [ OK ] HelpWriterContextTest.FormatsBulletList (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsEnumeratedList 40: [ OK ] HelpWriterContextTest.FormatsEnumeratedList (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsSimpleTable 40: [ OK ] HelpWriterContextTest.FormatsSimpleTable (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsGridTable 40: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsTitles 40: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) 40: [----------] 11 tests from HelpWriterContextTest (1 ms total) 40: 40: [----------] Global test environment tear-down 40: [==========] 22 tests from 4 test suites ran. (2 ms total) 40: [ PASSED ] 22 tests. 40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.01 sec test 41 Start 41: OptionsUnitTests 41: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/options-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/OptionsUnitTests.xml" 41: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests 41: Test timeout computed to be: 30 41: [==========] Running 112 tests from 18 test suites. 41: [----------] Global test environment set-up. 41: [----------] 5 tests from AbstractOptionStorageTest 41: [ RUN ] AbstractOptionStorageTest.HandlesSetInFinish 41: [ OK ] AbstractOptionStorageTest.HandlesSetInFinish (0 ms) 41: [ RUN ] AbstractOptionStorageTest.HandlesValueRemoval 41: [ OK ] AbstractOptionStorageTest.HandlesValueRemoval (0 ms) 41: [ RUN ] AbstractOptionStorageTest.HandlesValueAddition 41: [ OK ] AbstractOptionStorageTest.HandlesValueAddition (0 ms) 41: [ RUN ] AbstractOptionStorageTest.HandlesTooManyValueAddition 41: [ OK ] AbstractOptionStorageTest.HandlesTooManyValueAddition (0 ms) 41: [ RUN ] AbstractOptionStorageTest.AllowsEmptyValues 41: [ OK ] AbstractOptionStorageTest.AllowsEmptyValues (0 ms) 41: [----------] 5 tests from AbstractOptionStorageTest (0 ms total) 41: 41: [----------] 10 tests from FileNameOptionTest 41: [ RUN ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension 41: [ OK ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension (0 ms) 41: [ RUN ] FileNameOptionTest.HandlesRequiredOptionWithoutValue 41: [ OK ] FileNameOptionTest.HandlesRequiredOptionWithoutValue (0 ms) 41: [ RUN ] FileNameOptionTest.HandlesOptionalUnsetOption 41: [ OK ] FileNameOptionTest.HandlesOptionalUnsetOption (0 ms) 41: [ RUN ] FileNameOptionTest.HandlesOptionalDefaultValueWithoutExtension 41: [ OK ] FileNameOptionTest.HandlesOptionalDefaultValueWithoutExtension (0 ms) 41: [ RUN ] FileNameOptionTest.HandlesRequiredCustomDefaultExtension 41: [ OK ] FileNameOptionTest.HandlesRequiredCustomDefaultExtension (0 ms) 41: [ RUN ] FileNameOptionTest.HandlesOptionalCustomDefaultExtension 41: [ OK ] FileNameOptionTest.HandlesOptionalCustomDefaultExtension (0 ms) 41: [ RUN ] FileNameOptionTest.GivesErrorOnUnknownFileSuffix 41: [ OK ] FileNameOptionTest.GivesErrorOnUnknownFileSuffix (0 ms) 41: [ RUN ] FileNameOptionTest.GivesErrorOnInvalidFileSuffix 41: [ OK ] FileNameOptionTest.GivesErrorOnInvalidFileSuffix (0 ms) 41: [ RUN ] FileNameOptionTest.HandlesRequiredCsvValueWithoutExtension 41: [ OK ] FileNameOptionTest.HandlesRequiredCsvValueWithoutExtension (0 ms) 41: [ RUN ] FileNameOptionTest.HandlesRequiredCsvOptionWithoutValue 41: [ OK ] FileNameOptionTest.HandlesRequiredCsvOptionWithoutValue (0 ms) 41: [----------] 10 tests from FileNameOptionTest (0 ms total) 41: 41: [----------] 16 tests from FileNameOptionManagerTest 41: [ RUN ] FileNameOptionManagerTest.AddsMissingExtension 41: [ OK ] FileNameOptionManagerTest.AddsMissingExtension (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AddsMissingCustomDefaultExtension 41: [ OK ] FileNameOptionManagerTest.AddsMissingCustomDefaultExtension (0 ms) 41: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingInputFile 41: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingInputFile (0 ms) 41: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingGenericInputFile 41: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingGenericInputFile (0 ms) 41: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingDefaultInputFile 41: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingDefaultInputFile (0 ms) 41: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingRequiredInputFile 41: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingRequiredInputFile (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AcceptsMissingInputFileIfSpecified 41: [ OK ] FileNameOptionManagerTest.AcceptsMissingInputFileIfSpecified (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AcceptsMissingDefaultInputFileIfSpecified 41: [ OK ] FileNameOptionManagerTest.AcceptsMissingDefaultInputFileIfSpecified (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AcceptsMissingRequiredInputFileIfSpecified 41: [ OK ] FileNameOptionManagerTest.AcceptsMissingRequiredInputFileIfSpecified (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionBasedOnExistingFile 41: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionBasedOnExistingFile (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredDefaultNameBasedOnExistingFile 41: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredDefaultNameBasedOnExistingFile (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalDefaultNameBasedOnExistingFile 41: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalDefaultNameBasedOnExistingFile (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredFromDefaultNameOptionBasedOnExistingFile 41: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredFromDefaultNameOptionBasedOnExistingFile (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalFromDefaultNameOptionBasedOnExistingFile 41: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalFromDefaultNameOptionBasedOnExistingFile (0 ms) 41: [ RUN ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking 41: [ OK ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AcceptsCompressedInputFile 41: [ OK ] FileNameOptionManagerTest.AcceptsCompressedInputFile (0 ms) 41: [----------] 16 tests from FileNameOptionManagerTest (0 ms total) 41: 41: [----------] 1 test from OptionsTest 41: [ RUN ] OptionsTest.FailsOnNonsafeStorage 41: [ OK ] OptionsTest.FailsOnNonsafeStorage (0 ms) 41: [----------] 1 test from OptionsTest (0 ms total) 41: 41: [----------] 9 tests from OptionsAssignerTest 41: [ RUN ] OptionsAssignerTest.HandlesMissingRequiredParameter 41: [ OK ] OptionsAssignerTest.HandlesMissingRequiredParameter (0 ms) 41: [ RUN ] OptionsAssignerTest.HandlesRequiredParameterWithDefaultValue 41: [ OK ] OptionsAssignerTest.HandlesRequiredParameterWithDefaultValue (0 ms) 41: [ RUN ] OptionsAssignerTest.HandlesInvalidMultipleParameter 41: [ OK ] OptionsAssignerTest.HandlesInvalidMultipleParameter (0 ms) 41: [ RUN ] OptionsAssignerTest.HandlesMultipleParameter 41: [ OK ] OptionsAssignerTest.HandlesMultipleParameter (0 ms) 41: [ RUN ] OptionsAssignerTest.HandlesMissingValue 41: [ OK ] OptionsAssignerTest.HandlesMissingValue (0 ms) 41: [ RUN ] OptionsAssignerTest.HandlesExtraValue 41: [ OK ] OptionsAssignerTest.HandlesExtraValue (0 ms) 41: [ RUN ] OptionsAssignerTest.HandlesGroups 41: [ OK ] OptionsAssignerTest.HandlesGroups (0 ms) 41: [ RUN ] OptionsAssignerTest.HandlesSections 41: [ OK ] OptionsAssignerTest.HandlesSections (0 ms) 41: [ RUN ] OptionsAssignerTest.HandlesMultipleSources 41: [ OK ] OptionsAssignerTest.HandlesMultipleSources (0 ms) 41: [----------] 9 tests from OptionsAssignerTest (0 ms total) 41: 41: [----------] 4 tests from OptionsAssignerBooleanTest 41: [ RUN ] OptionsAssignerBooleanTest.StoresYesValue 41: [ OK ] OptionsAssignerBooleanTest.StoresYesValue (0 ms) 41: [ RUN ] OptionsAssignerBooleanTest.SetsBooleanWithoutExplicitValue 41: [ OK ] OptionsAssignerBooleanTest.SetsBooleanWithoutExplicitValue (0 ms) 41: [ RUN ] OptionsAssignerBooleanTest.ClearsBooleanWithPrefixNo 41: [ OK ] OptionsAssignerBooleanTest.ClearsBooleanWithPrefixNo (0 ms) 41: [ RUN ] OptionsAssignerBooleanTest.HandlesBooleanWithPrefixAndValue 41: [ OK ] OptionsAssignerBooleanTest.HandlesBooleanWithPrefixAndValue (0 ms) 41: [----------] 4 tests from OptionsAssignerBooleanTest (0 ms total) 41: 41: [----------] 13 tests from OptionsAssignerIntegerTest 41: [ RUN ] OptionsAssignerIntegerTest.StoresSingleValue 41: [ OK ] OptionsAssignerIntegerTest.StoresSingleValue (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.HandlesEmptyValue 41: [ OK ] OptionsAssignerIntegerTest.HandlesEmptyValue (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.HandlesInvalidValue 41: [ OK ] OptionsAssignerIntegerTest.HandlesInvalidValue (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.HandlesOverflow 41: [ OK ] OptionsAssignerIntegerTest.HandlesOverflow (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.StoresDefaultValue 41: [ OK ] OptionsAssignerIntegerTest.StoresDefaultValue (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.StoresDefaultValueIfSet 41: [ OK ] OptionsAssignerIntegerTest.StoresDefaultValueIfSet (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.HandlesDefaultValueIfSetWhenNotSet 41: [ OK ] OptionsAssignerIntegerTest.HandlesDefaultValueIfSetWhenNotSet (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.HandlesBothDefaultValues 41: [ OK ] OptionsAssignerIntegerTest.HandlesBothDefaultValues (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.StoresToVector 41: [ OK ] OptionsAssignerIntegerTest.StoresToVector (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.HandlesVectors 41: [ OK ] OptionsAssignerIntegerTest.HandlesVectors (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorFromSingleValue 41: [ OK ] OptionsAssignerIntegerTest.HandlesVectorFromSingleValue (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValue 41: [ OK ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValue (0 ms) 41: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValueWithInvalidAssignment 41: [ OK ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValueWithInvalidAssignment (0 ms) 41: [----------] 13 tests from OptionsAssignerIntegerTest (0 ms total) 41: 41: [----------] 5 tests from OptionsAssignerDoubleTest 41: [ RUN ] OptionsAssignerDoubleTest.StoresSingleValue 41: [ OK ] OptionsAssignerDoubleTest.StoresSingleValue (0 ms) 41: [ RUN ] OptionsAssignerDoubleTest.StoresValueFromFloat 41: [ OK ] OptionsAssignerDoubleTest.StoresValueFromFloat (0 ms) 41: [ RUN ] OptionsAssignerDoubleTest.HandlesEmptyValue 41: [ OK ] OptionsAssignerDoubleTest.HandlesEmptyValue (0 ms) 41: [ RUN ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue 41: [ OK ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue (0 ms) 41: [ RUN ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue 41: [ OK ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue (0 ms) 41: [----------] 5 tests from OptionsAssignerDoubleTest (0 ms total) 41: 41: [----------] 9 tests from OptionsAssignerStringTest 41: [ RUN ] OptionsAssignerStringTest.StoresSingleValue 41: [ OK ] OptionsAssignerStringTest.StoresSingleValue (0 ms) 41: [ RUN ] OptionsAssignerStringTest.HandlesEnumValue 41: [ OK ] OptionsAssignerStringTest.HandlesEnumValue (0 ms) 41: [ RUN ] OptionsAssignerStringTest.HandlesEnumValueFromNullTerminatedArray 41: [ OK ] OptionsAssignerStringTest.HandlesEnumValueFromNullTerminatedArray (0 ms) 41: [ RUN ] OptionsAssignerStringTest.HandlesIncorrectEnumValue 41: [ OK ] OptionsAssignerStringTest.HandlesIncorrectEnumValue (0 ms) 41: [ RUN ] OptionsAssignerStringTest.CompletesEnumValue 41: [ OK ] OptionsAssignerStringTest.CompletesEnumValue (0 ms) 41: [ RUN ] OptionsAssignerStringTest.HandlesEnumWithNoValue 41: [ OK ] OptionsAssignerStringTest.HandlesEnumWithNoValue (0 ms) 41: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValue 41: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValue (0 ms) 41: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVariable 41: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVariable (0 ms) 41: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVector 41: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVector (0 ms) 41: [----------] 9 tests from OptionsAssignerStringTest (0 ms total) 41: 41: [----------] 6 tests from OptionsAssignerEnumTest 41: [ RUN ] OptionsAssignerEnumTest.StoresSingleValue 41: [ OK ] OptionsAssignerEnumTest.StoresSingleValue (0 ms) 41: [ RUN ] OptionsAssignerEnumTest.StoresVectorValues 41: [ OK ] OptionsAssignerEnumTest.StoresVectorValues (0 ms) 41: [ RUN ] OptionsAssignerEnumTest.HandlesInitialValueOutOfRange 41: [ OK ] OptionsAssignerEnumTest.HandlesInitialValueOutOfRange (0 ms) 41: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValue 41: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValue (0 ms) 41: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVariable 41: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVariable (0 ms) 41: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVector 41: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVector (0 ms) 41: [----------] 6 tests from OptionsAssignerEnumTest (0 ms total) 41: 41: [----------] 8 tests from RepeatingOptionSectionTest 41: [ RUN ] RepeatingOptionSectionTest.HandlesNoInstance 41: [ OK ] RepeatingOptionSectionTest.HandlesNoInstance (0 ms) 41: [ RUN ] RepeatingOptionSectionTest.HandlesNoInstanceWithRequiredOption 41: [ OK ] RepeatingOptionSectionTest.HandlesNoInstanceWithRequiredOption (0 ms) 41: [ RUN ] RepeatingOptionSectionTest.HandlesSingleInstance 41: [ OK ] RepeatingOptionSectionTest.HandlesSingleInstance (0 ms) 41: [ RUN ] RepeatingOptionSectionTest.HandlesDefaultValue 41: [ OK ] RepeatingOptionSectionTest.HandlesDefaultValue (0 ms) 41: [ RUN ] RepeatingOptionSectionTest.HandlesTwoInstances 41: [ OK ] RepeatingOptionSectionTest.HandlesTwoInstances (0 ms) 41: [ RUN ] RepeatingOptionSectionTest.HandlesUnsetOptionWithImplicitDefault 41: [ OK ] RepeatingOptionSectionTest.HandlesUnsetOptionWithImplicitDefault (0 ms) 41: [ RUN ] RepeatingOptionSectionTest.HandlesUnsetOptionWithExplicitDefault 41: [ OK ] RepeatingOptionSectionTest.HandlesUnsetOptionWithExplicitDefault (0 ms) 41: [ RUN ] RepeatingOptionSectionTest.HandlesNestedSections 41: [ OK ] RepeatingOptionSectionTest.HandlesNestedSections (0 ms) 41: [----------] 8 tests from RepeatingOptionSectionTest (0 ms total) 41: 41: [----------] 1 test from TimeUnitManagerTest 41: [ RUN ] TimeUnitManagerTest.BasicOperations 41: [ OK ] TimeUnitManagerTest.BasicOperations (0 ms) 41: [----------] 1 test from TimeUnitManagerTest (0 ms total) 41: 41: [----------] 4 tests from TimeUnitBehaviorTest 41: [ RUN ] TimeUnitBehaviorTest.ScalesAssignedOptionValue 41: [ OK ] TimeUnitBehaviorTest.ScalesAssignedOptionValue (0 ms) 41: [ RUN ] TimeUnitBehaviorTest.DoesNotScaleDefaultValues 41: [ OK ] TimeUnitBehaviorTest.DoesNotScaleDefaultValues (0 ms) 41: [ RUN ] TimeUnitBehaviorTest.ScalesUserInputWithMultipleSources 41: [ OK ] TimeUnitBehaviorTest.ScalesUserInputWithMultipleSources (0 ms) 41: [ RUN ] TimeUnitBehaviorTest.TimeUnitOptionWorks 41: [ OK ] TimeUnitBehaviorTest.TimeUnitOptionWorks (0 ms) 41: [----------] 4 tests from TimeUnitBehaviorTest (0 ms total) 41: 41: [----------] 2 tests from TreeValueSupportAssignTest 41: [ RUN ] TreeValueSupportAssignTest.AssignsFromTree 41: [ OK ] TreeValueSupportAssignTest.AssignsFromTree (0 ms) 41: [ RUN ] TreeValueSupportAssignTest.AssignsFromTreeWithArrays 41: [ OK ] TreeValueSupportAssignTest.AssignsFromTreeWithArrays (0 ms) 41: [----------] 2 tests from TreeValueSupportAssignTest (0 ms total) 41: 41: [----------] 1 test from TreeValueSupportAssignErrorTest 41: [ RUN ] TreeValueSupportAssignErrorTest.HandlesInvalidValue 41: [ OK ] TreeValueSupportAssignErrorTest.HandlesInvalidValue (0 ms) 41: [----------] 1 test from TreeValueSupportAssignErrorTest (0 ms total) 41: 41: [----------] 5 tests from TreeValueSupportCheckTest 41: [ RUN ] TreeValueSupportCheckTest.HandlesEmpty 41: [ OK ] TreeValueSupportCheckTest.HandlesEmpty (0 ms) 41: [ RUN ] TreeValueSupportCheckTest.HandlesMatchingTree 41: [ OK ] TreeValueSupportCheckTest.HandlesMatchingTree (0 ms) 41: [ RUN ] TreeValueSupportCheckTest.HandlesSmallerTree1 41: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree1 (0 ms) 41: [ RUN ] TreeValueSupportCheckTest.HandlesSmallerTree2 41: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree2 (0 ms) 41: [ RUN ] TreeValueSupportCheckTest.DetectsExtraValue 41: [ OK ] TreeValueSupportCheckTest.DetectsExtraValue (0 ms) 41: [----------] 5 tests from TreeValueSupportCheckTest (0 ms total) 41: 41: [----------] 6 tests from TreeValueSupportAdjustTest 41: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultValues 41: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (0 ms) 41: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultVectorValues 41: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (0 ms) 41: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultObjectValues 41: [ OK ] TreeValueSupportAdjustTest.FillsDefaultObjectValues (0 ms) 41: [ RUN ] TreeValueSupportAdjustTest.NormalizesValues 41: [ OK ] TreeValueSupportAdjustTest.NormalizesValues (0 ms) 41: [ RUN ] TreeValueSupportAdjustTest.MergesDefaultValues 41: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms) 41: [ RUN ] TreeValueSupportAdjustTest.OrdersValues 41: [ OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms) 41: [----------] 6 tests from TreeValueSupportAdjustTest (0 ms total) 41: 41: [----------] 7 tests from TreeValueSupportTest 41: [ RUN ] TreeValueSupportTest.SupportsBooleanOption 41: [ OK ] TreeValueSupportTest.SupportsBooleanOption (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsIntegerOption 41: [ OK ] TreeValueSupportTest.SupportsIntegerOption (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsInt64Option 41: [ OK ] TreeValueSupportTest.SupportsInt64Option (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsStringOption 41: [ OK ] TreeValueSupportTest.SupportsStringOption (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsFloatOption 41: [ OK ] TreeValueSupportTest.SupportsFloatOption (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsDoubleOption 41: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsEnumOption 41: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) 41: [----------] 7 tests from TreeValueSupportTest (0 ms total) 41: 41: [----------] Global test environment tear-down 41: [==========] 112 tests from 18 test suites ran. (4 ms total) 41: [ PASSED ] 112 tests. 41/92 Test #41: OptionsUnitTests .......................... Passed 0.02 sec test 42 Start 42: PbcutilUnitTest 42: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/pbcutil-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/PbcutilUnitTest.xml" 42: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests 42: Test timeout computed to be: 30 42: [==========] Running 37 tests from 5 test suites. 42: [----------] Global test environment set-up. 42: [----------] 1 test from ShiftTest 42: [ RUN ] ShiftTest.CoordinateShiftWorks 42: [ OK ] ShiftTest.CoordinateShiftWorks (0 ms) 42: [----------] 1 test from ShiftTest (0 ms total) 42: 42: [----------] 2 tests from MShift 42: [ RUN ] MShift.shiftsAndUnshifts 42: [ OK ] MShift.shiftsAndUnshifts (0 ms) 42: [ RUN ] MShift.shiftsAndUnshiftsSelf 42: [ OK ] MShift.shiftsAndUnshiftsSelf (0 ms) 42: [----------] 2 tests from MShift (0 ms total) 42: 42: [----------] 5 tests from PbcTest 42: [ RUN ] PbcTest.CalcShiftsWorks 42: [ OK ] PbcTest.CalcShiftsWorks (0 ms) 42: [ RUN ] PbcTest.PutAtomsInCubicBoxAlreadyInBox 42: [ OK ] PbcTest.PutAtomsInCubicBoxAlreadyInBox (0 ms) 42: [ RUN ] PbcTest.PutAtomsInCubicBoxFromOutsideBox 42: [ OK ] PbcTest.PutAtomsInCubicBoxFromOutsideBox (0 ms) 42: [ RUN ] PbcTest.PutAtomsInTriclinicBoxFromOutsideBox 42: [ OK ] PbcTest.PutAtomsInTriclinicBoxFromOutsideBox (0 ms) 42: [ RUN ] PbcTest.PutAtomsInBoxHandlesInf 42: [ OK ] PbcTest.PutAtomsInBoxHandlesInf (0 ms) 42: [----------] 5 tests from PbcTest (0 ms total) 42: 42: [----------] 2 tests from PbcEnumsTest 42: [ RUN ] PbcEnumsTest.CenteringTypeNamesAreCorrect 42: [ OK ] PbcEnumsTest.CenteringTypeNamesAreCorrect (0 ms) 42: [ RUN ] PbcEnumsTest.UnitCellTypeNamesAreCorrect 42: [ OK ] PbcEnumsTest.UnitCellTypeNamesAreCorrect (0 ms) 42: [----------] 2 tests from PbcEnumsTest (0 ms total) 42: 42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/4 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/4 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/10 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/10 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/11 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/11 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/15 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/15 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/23 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/23 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/24 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/24 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) 42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (5 ms total) 42: 42: [----------] Global test environment tear-down 42: [==========] 37 tests from 5 test suites ran. (6 ms total) 42: [ PASSED ] 37 tests. 42/92 Test #42: PbcutilUnitTest ........................... Passed 0.02 sec test 43 Start 43: RandomUnitTests 43: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/random-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/RandomUnitTests.xml" 43: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests 43: Test timeout computed to be: 30 43: [==========] Running 44 tests from 10 test suites. 43: [----------] Global test environment set-up. 43: [----------] 4 tests from ExponentialDistributionTest 43: [ RUN ] ExponentialDistributionTest.Output 43: [ OK ] ExponentialDistributionTest.Output (0 ms) 43: [ RUN ] ExponentialDistributionTest.Logical 43: [ OK ] ExponentialDistributionTest.Logical (0 ms) 43: [ RUN ] ExponentialDistributionTest.Reset 43: [ OK ] ExponentialDistributionTest.Reset (0 ms) 43: [ RUN ] ExponentialDistributionTest.AltParam 43: [ OK ] ExponentialDistributionTest.AltParam (0 ms) 43: [----------] 4 tests from ExponentialDistributionTest (0 ms total) 43: 43: [----------] 4 tests from GammaDistributionTest 43: [ RUN ] GammaDistributionTest.Output 43: [ OK ] GammaDistributionTest.Output (0 ms) 43: [ RUN ] GammaDistributionTest.Logical 43: [ OK ] GammaDistributionTest.Logical (0 ms) 43: [ RUN ] GammaDistributionTest.Reset 43: [ OK ] GammaDistributionTest.Reset (0 ms) 43: [ RUN ] GammaDistributionTest.AltParam 43: [ OK ] GammaDistributionTest.AltParam (0 ms) 43: [----------] 4 tests from GammaDistributionTest (0 ms total) 43: 43: [----------] 4 tests from NormalDistributionTest 43: [ RUN ] NormalDistributionTest.Output 43: [ OK ] NormalDistributionTest.Output (0 ms) 43: [ RUN ] NormalDistributionTest.Logical 43: [ OK ] NormalDistributionTest.Logical (0 ms) 43: [ RUN ] NormalDistributionTest.Reset 43: [ OK ] NormalDistributionTest.Reset (0 ms) 43: [ RUN ] NormalDistributionTest.AltParam 43: [ OK ] NormalDistributionTest.AltParam (0 ms) 43: [----------] 4 tests from NormalDistributionTest (0 ms total) 43: 43: [----------] 1 test from SeedTest 43: [ RUN ] SeedTest.makeRandomSeed 43: [ OK ] SeedTest.makeRandomSeed (0 ms) 43: [----------] 1 test from SeedTest (0 ms total) 43: 43: [----------] 6 tests from TabulatedNormalDistributionTest 43: [ RUN ] TabulatedNormalDistributionTest.Output14 43: [ OK ] TabulatedNormalDistributionTest.Output14 (0 ms) 43: [ RUN ] TabulatedNormalDistributionTest.Output16 43: [ OK ] TabulatedNormalDistributionTest.Output16 (0 ms) 43: [ RUN ] TabulatedNormalDistributionTest.OutputDouble14 43: [ OK ] TabulatedNormalDistributionTest.OutputDouble14 (0 ms) 43: [ RUN ] TabulatedNormalDistributionTest.Logical 43: [ OK ] TabulatedNormalDistributionTest.Logical (0 ms) 43: [ RUN ] TabulatedNormalDistributionTest.Reset 43: [ OK ] TabulatedNormalDistributionTest.Reset (0 ms) 43: [ RUN ] TabulatedNormalDistributionTest.AltParam 43: [ OK ] TabulatedNormalDistributionTest.AltParam (0 ms) 43: [----------] 6 tests from TabulatedNormalDistributionTest (0 ms total) 43: 43: [----------] 1 test from TabulatedNormalDistributionTableTest 43: [ RUN ] TabulatedNormalDistributionTableTest.HasValidProperties 43: [ OK ] TabulatedNormalDistributionTableTest.HasValidProperties (0 ms) 43: [----------] 1 test from TabulatedNormalDistributionTableTest (0 ms total) 43: 43: [----------] 6 tests from ThreeFry2x64Test 43: [ RUN ] ThreeFry2x64Test.Logical 43: [ OK ] ThreeFry2x64Test.Logical (0 ms) 43: [ RUN ] ThreeFry2x64Test.InternalCounterSequence 43: [ OK ] ThreeFry2x64Test.InternalCounterSequence (0 ms) 43: [ RUN ] ThreeFry2x64Test.Reseed 43: [ OK ] ThreeFry2x64Test.Reseed (0 ms) 43: [ RUN ] ThreeFry2x64Test.Discard 43: [ OK ] ThreeFry2x64Test.Discard (0 ms) 43: [ RUN ] ThreeFry2x64Test.InvalidCounter 43: [ OK ] ThreeFry2x64Test.InvalidCounter (0 ms) 43: [ RUN ] ThreeFry2x64Test.ExhaustInternalCounter 43: [ OK ] ThreeFry2x64Test.ExhaustInternalCounter (0 ms) 43: [----------] 6 tests from ThreeFry2x64Test (0 ms total) 43: 43: [----------] 4 tests from UniformIntDistributionTest 43: [ RUN ] UniformIntDistributionTest.Output 43: [ OK ] UniformIntDistributionTest.Output (0 ms) 43: [ RUN ] UniformIntDistributionTest.Logical 43: [ OK ] UniformIntDistributionTest.Logical (0 ms) 43: [ RUN ] UniformIntDistributionTest.Reset 43: [ OK ] UniformIntDistributionTest.Reset (0 ms) 43: [ RUN ] UniformIntDistributionTest.AltParam 43: [ OK ] UniformIntDistributionTest.AltParam (0 ms) 43: [----------] 4 tests from UniformIntDistributionTest (0 ms total) 43: 43: [----------] 5 tests from UniformRealDistributionTest 43: [ RUN ] UniformRealDistributionTest.GenerateCanonical 43: [ OK ] UniformRealDistributionTest.GenerateCanonical (0 ms) 43: [ RUN ] UniformRealDistributionTest.Output 43: [ OK ] UniformRealDistributionTest.Output (0 ms) 43: [ RUN ] UniformRealDistributionTest.Logical 43: [ OK ] UniformRealDistributionTest.Logical (0 ms) 43: [ RUN ] UniformRealDistributionTest.Reset 43: [ OK ] UniformRealDistributionTest.Reset (0 ms) 43: [ RUN ] UniformRealDistributionTest.AltParam 43: [ OK ] UniformRealDistributionTest.AltParam (0 ms) 43: [----------] 5 tests from UniformRealDistributionTest (0 ms total) 43: 43: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/0 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/0 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/1 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/1 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/2 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/2 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 (0 ms) 43: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 43: 43: [----------] Global test environment tear-down 43: [==========] 44 tests from 10 test suites ran. (2 ms total) 43: [ PASSED ] 44 tests. 43/92 Test #43: RandomUnitTests ........................... Passed 0.02 sec test 44 Start 44: RestraintTests 44: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/restraintpotential-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/RestraintTests.xml" 44: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/restraint/tests 44: Test timeout computed to be: 30 44: [==========] Running 1 test from 1 test suite. 44: [----------] Global test environment set-up. 44: [----------] 1 test from RestraintManager 44: [ RUN ] RestraintManager.restraintList 44: [ OK ] RestraintManager.restraintList (0 ms) 44: [----------] 1 test from RestraintManager (0 ms total) 44: 44: [----------] Global test environment tear-down 44: [==========] 1 test from 1 test suite ran. (0 ms total) 44: [ PASSED ] 1 test. 44/92 Test #44: RestraintTests ............................ Passed 0.01 sec test 45 Start 45: TableUnitTests 45: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/table-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/TableUnitTests.xml" 45: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tables/tests 45: Test timeout computed to be: 30 45: [==========] Running 20 tests from 2 test suites. 45: [----------] Global test environment set-up. 45: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 45: [ RUN ] SplineTableTest/0.HandlesIncorrectInput 45: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) 45: [ RUN ] SplineTableTest/0.Sinc 45: [ OK ] SplineTableTest/0.Sinc (0 ms) 45: [ RUN ] SplineTableTest/0.LJ12 45: [ OK ] SplineTableTest/0.LJ12 (9 ms) 45: [ RUN ] SplineTableTest/0.PmeCorrection 45: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 45: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 45: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 45: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/0.TwoFunctions 45: [ OK ] SplineTableTest/0.TwoFunctions (13 ms) 45: [ RUN ] SplineTableTest/0.ThreeFunctions 45: [ OK ] SplineTableTest/0.ThreeFunctions (14 ms) 45: [ RUN ] SplineTableTest/0.Simd 45: [ OK ] SplineTableTest/0.Simd (3 ms) 45: [ RUN ] SplineTableTest/0.SimdTwoFunctions 45: [ OK ] SplineTableTest/0.SimdTwoFunctions (13 ms) 45: [----------] 10 tests from SplineTableTest/0 (58 ms total) 45: 45: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 45: [ RUN ] SplineTableTest/1.HandlesIncorrectInput 45: [ OK ] SplineTableTest/1.HandlesIncorrectInput (0 ms) 45: [ RUN ] SplineTableTest/1.Sinc 45: [ OK ] SplineTableTest/1.Sinc (0 ms) 45: [ RUN ] SplineTableTest/1.LJ12 45: [ OK ] SplineTableTest/1.LJ12 (19 ms) 45: [ RUN ] SplineTableTest/1.PmeCorrection 45: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) 45: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput 45: [ OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (0 ms) 45: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/1.TwoFunctions 45: [ OK ] SplineTableTest/1.TwoFunctions (37 ms) 45: [ RUN ] SplineTableTest/1.ThreeFunctions 45: [ OK ] SplineTableTest/1.ThreeFunctions (39 ms) 45: [ RUN ] SplineTableTest/1.Simd 45: [ OK ] SplineTableTest/1.Simd (7 ms) 45: [ RUN ] SplineTableTest/1.SimdTwoFunctions 45: [ OK ] SplineTableTest/1.SimdTwoFunctions (33 ms) 45: [----------] 10 tests from SplineTableTest/1 (139 ms total) 45: 45: [----------] Global test environment tear-down 45: [==========] 20 tests from 2 test suites ran. (197 ms total) 45: [ PASSED ] 20 tests. 45/92 Test #45: TableUnitTests ............................ Passed 0.21 sec test 46 Start 46: TaskAssignmentUnitTests 46: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/taskassignment-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/TaskAssignmentUnitTests.xml" 46: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment/tests 46: Test timeout computed to be: 30 46: [==========] Running 3 tests from 2 test suites. 46: [----------] Global test environment set-up. 46: [----------] 2 tests from UserTaskAssignmentStringHandlingTest 46: [ RUN ] UserTaskAssignmentStringHandlingTest.ParsingAndReconstructionWork 46: [ OK ] UserTaskAssignmentStringHandlingTest.ParsingAndReconstructionWork (0 ms) 46: [ RUN ] UserTaskAssignmentStringHandlingTest.EmptyStringCanBeValid 46: [ OK ] UserTaskAssignmentStringHandlingTest.EmptyStringCanBeValid (0 ms) 46: [----------] 2 tests from UserTaskAssignmentStringHandlingTest (0 ms total) 46: 46: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest 46: [ RUN ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow 46: [ OK ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow (0 ms) 46: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest (0 ms total) 46: 46: [----------] Global test environment tear-down 46: [==========] 3 tests from 2 test suites ran. (0 ms total) 46: [ PASSED ] 3 tests. 46/92 Test #46: TaskAssignmentUnitTests ................... Passed 0.01 sec test 47 Start 47: GmxTimingTests 47: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/timing-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/GmxTimingTests.xml" 47: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/timing/tests 47: Test timeout computed to be: 30 47: [==========] Running 6 tests from 1 test suite. 47: [----------] Global test environment set-up. 47: [----------] 6 tests from TimingTest 47: [ RUN ] TimingTest.ElementCountingWorks 47: [ OK ] TimingTest.ElementCountingWorks (0 ms) 47: [ RUN ] TimingTest.ElementNoCountingWorks 47: [ OK ] TimingTest.ElementNoCountingWorks (0 ms) 47: [ RUN ] TimingTest.SubElementCountingWorks 47: [ OK ] TimingTest.SubElementCountingWorks (0 ms) 47: [ RUN ] TimingTest.SubElementNoCountingWorks 47: [ OK ] TimingTest.SubElementNoCountingWorks (0 ms) 47: [ RUN ] TimingTest.RunWallCycle 47: [ OK ] TimingTest.RunWallCycle (1 ms) 47: [ RUN ] TimingTest.RunWallCycleSub 47: [ OK ] TimingTest.RunWallCycleSub (0 ms) 47: [----------] 6 tests from TimingTest (1 ms total) 47: 47: [----------] Global test environment tear-down 47: [==========] 6 tests from 1 test suite ran. (1 ms total) 47: [ PASSED ] 6 tests. 47/92 Test #47: GmxTimingTests ............................ Passed 0.01 sec test 48 Start 48: TopologyTest 48: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/topology-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/TopologyTest.xml" 48: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests 48: Test timeout computed to be: 30 48: [==========] Running 153 tests from 10 test suites. 48: [----------] Global test environment set-up. 48: [----------] 3 tests from PdbAtomEntryTest 48: [ RUN ] PdbAtomEntryTest.CanCreateBasicEntry 48: [ OK ] PdbAtomEntryTest.CanCreateBasicEntry (0 ms) 48: [ RUN ] PdbAtomEntryTest.CanCreateEntryWithOccupAndBfac 48: [ OK ] PdbAtomEntryTest.CanCreateEntryWithOccupAndBfac (0 ms) 48: [ RUN ] PdbAtomEntryTest.CanCreateFullEntry 48: [ OK ] PdbAtomEntryTest.CanCreateFullEntry (0 ms) 48: [----------] 3 tests from PdbAtomEntryTest (0 ms total) 48: 48: [----------] 3 tests from ExclusionBlockTest 48: [ RUN ] ExclusionBlockTest.ConvertBlockAToExclusionBlocks 48: [ OK ] ExclusionBlockTest.ConvertBlockAToExclusionBlocks (0 ms) 48: [ RUN ] ExclusionBlockTest.ConvertExclusionBlockToBlocka 48: [ OK ] ExclusionBlockTest.ConvertExclusionBlockToBlocka (0 ms) 48: [ RUN ] ExclusionBlockTest.MergeExclusions 48: [ OK ] ExclusionBlockTest.MergeExclusions (0 ms) 48: [----------] 3 tests from ExclusionBlockTest (0 ms total) 48: 48: [----------] 6 tests from InteractionListTest 48: [ RUN ] InteractionListTest.EmptyWorks 48: [ OK ] InteractionListTest.EmptyWorks (0 ms) 48: [ RUN ] InteractionListTest.CanAddInteractionArray 48: [ OK ] InteractionListTest.CanAddInteractionArray (0 ms) 48: [ RUN ] InteractionListTest.CanAddInteractionArrayMultipleAtoms 48: [ OK ] InteractionListTest.CanAddInteractionArrayMultipleAtoms (0 ms) 48: [ RUN ] InteractionListTest.CanAddInteractionPointer 48: [ OK ] InteractionListTest.CanAddInteractionPointer (0 ms) 48: [ RUN ] InteractionListTest.CanAddListToOtherList 48: [ OK ] InteractionListTest.CanAddListToOtherList (0 ms) 48: [ RUN ] InteractionListTest.ClearingWorks 48: [ OK ] InteractionListTest.ClearingWorks (0 ms) 48: [----------] 6 tests from InteractionListTest (0 ms total) 48: 48: [----------] 3 tests from IndexTest 48: [ RUN ] IndexTest.AnalyseWorksDefaultGroups 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed 48: based on residue and atom names, since they could not be 48: definitively assigned from the information in your input 48: files. These guessed numbers might deviate from the mass 48: and radius of the atom type. Please check the output 48: files if necessary. Note, that this functionality may 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: 48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (2 ms) 48: [ RUN ] IndexTest.WriteIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed 48: based on residue and atom names, since they could not be 48: definitively assigned from the information in your input 48: files. These guessed numbers might deviate from the mass 48: and radius of the atom type. Please check the output 48: files if necessary. Note, that this functionality may 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: 48: [ OK ] IndexTest.WriteIndexWorks (1 ms) 48: [ RUN ] IndexTest.WriteAndReadIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed 48: based on residue and atom names, since they could not be 48: definitively assigned from the information in your input 48: files. These guessed numbers might deviate from the mass 48: and radius of the atom type. Please check the output 48: files if necessary. Note, that this functionality may 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: 48: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) 48: [----------] 3 tests from IndexTest (6 ms total) 48: 48: [----------] 4 tests from MtopTest 48: [ RUN ] MtopTest.RangeBasedLoop 48: [ OK ] MtopTest.RangeBasedLoop (0 ms) 48: [ RUN ] MtopTest.Operators 48: [ OK ] MtopTest.Operators (0 ms) 48: [ RUN ] MtopTest.CanFindResidueStartAndEndAtoms 48: [ OK ] MtopTest.CanFindResidueStartAndEndAtoms (0 ms) 48: [ RUN ] MtopTest.CanSortPerturbedInteractionsCorrectly 48: [ OK ] MtopTest.CanSortPerturbedInteractionsCorrectly (0 ms) 48: [----------] 4 tests from MtopTest (0 ms total) 48: 48: [----------] 2 tests from IListRangeTest 48: [ RUN ] IListRangeTest.RangeBasedLoopWorks 48: [ OK ] IListRangeTest.RangeBasedLoopWorks (0 ms) 48: [ RUN ] IListRangeTest.RangeBasedLoopWithIntermolecularInteraction 48: [ OK ] IListRangeTest.RangeBasedLoopWithIntermolecularInteraction (0 ms) 48: [----------] 2 tests from IListRangeTest (0 ms total) 48: 48: [----------] 13 tests from StringTableTest 48: [ RUN ] StringTableTest.AddSingleEntry 48: [ OK ] StringTableTest.AddSingleEntry (0 ms) 48: [ RUN ] StringTableTest.CanAccessWithAt 48: [ OK ] StringTableTest.CanAccessWithAt (0 ms) 48: [ RUN ] StringTableTest.CanAccessWithBracket 48: [ OK ] StringTableTest.CanAccessWithBracket (0 ms) 48: [ RUN ] StringTableTest.ThrowsOutOfRange 48: [ OK ] StringTableTest.ThrowsOutOfRange (0 ms) 48: [ RUN ] StringTableTest.StringCompareIsCorrect 48: [ OK ] StringTableTest.StringCompareIsCorrect (0 ms) 48: [ RUN ] StringTableTest.AddTwoDistinctEntries 48: [ OK ] StringTableTest.AddTwoDistinctEntries (0 ms) 48: [ RUN ] StringTableTest.TryToAddDuplicates 48: [ OK ] StringTableTest.TryToAddDuplicates (0 ms) 48: [ RUN ] StringTableTest.AddLargeNumberOfEntries 48: [ OK ] StringTableTest.AddLargeNumberOfEntries (0 ms) 48: [ RUN ] StringTableTest.NoDuplicatesInLargeTable 48: [ OK ] StringTableTest.NoDuplicatesInLargeTable (0 ms) 48: [ RUN ] StringTableTest.CanWriteToBuffer 48: [ OK ] StringTableTest.CanWriteToBuffer (0 ms) 48: [ RUN ] StringTableTest.Roundtrip 48: [ OK ] StringTableTest.Roundtrip (0 ms) 48: [ RUN ] StringTableTest.RoundtripWithCorrectStringIndices 48: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 48: [ RUN ] StringTableTest.CanCopyToLegacyTable 48: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) 48: [----------] 13 tests from StringTableTest (4 ms total) 48: 48: [----------] 6 tests from LegacySymtabTest 48: [ RUN ] LegacySymtabTest.EmptyOnOpen 48: [ OK ] LegacySymtabTest.EmptyOnOpen (0 ms) 48: [ RUN ] LegacySymtabTest.AddSingleEntry 48: [ OK ] LegacySymtabTest.AddSingleEntry (0 ms) 48: [ RUN ] LegacySymtabTest.AddTwoDistinctEntries 48: [ OK ] LegacySymtabTest.AddTwoDistinctEntries (0 ms) 48: [ RUN ] LegacySymtabTest.TryToAddDuplicates 48: [ OK ] LegacySymtabTest.TryToAddDuplicates (0 ms) 48: [ RUN ] LegacySymtabTest.AddLargeNumberOfEntries 48: [ OK ] LegacySymtabTest.AddLargeNumberOfEntries (0 ms) 48: [ RUN ] LegacySymtabTest.NoDuplicatesInLargeTable 48: [ OK ] LegacySymtabTest.NoDuplicatesInLargeTable (0 ms) 48: [----------] 6 tests from LegacySymtabTest (0 ms total) 48: 48: [----------] 5 tests from TopSortTest 48: [ RUN ] TopSortTest.WorksOnEmptyIdef 48: [ OK ] TopSortTest.WorksOnEmptyIdef (0 ms) 48: [ RUN ] TopSortTest.WorksOnIdefWithNoPerturbedInteraction 48: [ OK ] TopSortTest.WorksOnIdefWithNoPerturbedInteraction (0 ms) 48: [ RUN ] TopSortTest.WorksOnIdefWithPerturbedInteractions 48: [ OK ] TopSortTest.WorksOnIdefWithPerturbedInteractions (0 ms) 48: [ RUN ] TopSortTest.SortsIdefWithPerturbedInteractions 48: [ OK ] TopSortTest.SortsIdefWithPerturbedInteractions (0 ms) 48: [ RUN ] TopSortTest.SortsMoreComplexIdefWithPerturbedInteractions 48: [ OK ] TopSortTest.SortsMoreComplexIdefWithPerturbedInteractions (0 ms) 48: [----------] 5 tests from TopSortTest (0 ms total) 48: 48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/2 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/2 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/3 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/3 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/4 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/4 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/5 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/5 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/6 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/6 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/7 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/7 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/12 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/12 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/13 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/13 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/14 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/14 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/15 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/15 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/20 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/20 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/21 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/21 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/22 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/22 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/23 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/23 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/24 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/24 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/25 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/25 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/26 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/26 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/27 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/27 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/28 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/28 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/29 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/29 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/30 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/30 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/31 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/31 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/32 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/32 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/33 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/33 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/34 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/34 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/38 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/38 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/39 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/39 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/40 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/40 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/41 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/41 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/42 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/42 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/43 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/43 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/44 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/44 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/45 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/45 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/46 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/46 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/47 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/47 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/48 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/48 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/49 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/49 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/50 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/50 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/51 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/51 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/52 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/52 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/53 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/53 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/0 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/0 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/1 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/1 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/2 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/2 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/3 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/3 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/4 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/4 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/5 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/5 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/6 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/6 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/7 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/7 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/8 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/8 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/9 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/9 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/10 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/10 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/11 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/11 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/15 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/15 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/16 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/16 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/17 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/17 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/18 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/18 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/19 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/19 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/20 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/20 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/21 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/21 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/22 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/22 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/23 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/23 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/24 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/24 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/25 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/25 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/26 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/26 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/27 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/27 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/28 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/28 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/29 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/29 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/30 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/30 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/31 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/31 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/32 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/32 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/33 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/33 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/34 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/34 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/35 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/35 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/36 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/36 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/37 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/37 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/38 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/38 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/39 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/39 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/40 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/40 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/41 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/41 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/42 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/42 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/43 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/43 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/44 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/44 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/45 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/45 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/46 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/46 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/47 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/47 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/48 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/48 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/49 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/49 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/50 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/50 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) 48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (11 ms total) 48: 48: [----------] Global test environment tear-down 48: [==========] 153 tests from 10 test suites ran. (23 ms total) 48: [ PASSED ] 153 tests. 48: 48: YOU HAVE 1 DISABLED TEST 48: 48/92 Test #48: TopologyTest .............................. Passed 0.04 sec test 49 Start 49: PullTest 49: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/pull-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/PullTest.xml" 49: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/tests 49: Test timeout computed to be: 30 49: [==========] Running 10 tests from 1 test suite. 49: [----------] Global test environment set-up. 49: [----------] 10 tests from PullTest 49: [ RUN ] PullTest.MaxPullDistanceXyzScrewBox 49: [ OK ] PullTest.MaxPullDistanceXyzScrewBox (0 ms) 49: [ RUN ] PullTest.MaxPullDistanceXyzCubicBox 49: [ OK ] PullTest.MaxPullDistanceXyzCubicBox (0 ms) 49: [ RUN ] PullTest.MaxPullDistanceXyzTricBox 49: [ OK ] PullTest.MaxPullDistanceXyzTricBox (0 ms) 49: [ RUN ] PullTest.MaxPullDistanceXyzLongBox 49: [ OK ] PullTest.MaxPullDistanceXyzLongBox (0 ms) 49: [ RUN ] PullTest.MaxPullDistanceXySkewedBox 49: [ OK ] PullTest.MaxPullDistanceXySkewedBox (0 ms) 49: [ RUN ] PullTest.TransformationCoordSimple 49: [ OK ] PullTest.TransformationCoordSimple (0 ms) 49: [ RUN ] PullTest.TransformationCoordAdvanced 49: [ OK ] PullTest.TransformationCoordAdvanced (0 ms) 49: [ RUN ] PullTest.TransformationCoordTime 49: [ OK ] PullTest.TransformationCoordTime (0 ms) 49: [ RUN ] PullTest.TransformationCoordTimeNotAllowed 49: [ OK ] PullTest.TransformationCoordTimeNotAllowed (0 ms) 49: [ RUN ] PullTest.TransformationCoordDummyExpression 49: [ OK ] PullTest.TransformationCoordDummyExpression (0 ms) 49: [----------] 10 tests from PullTest (0 ms total) 49: 49: [----------] Global test environment tear-down 49: [==========] 10 tests from 1 test suite ran. (0 ms total) 49: [ PASSED ] 10 tests. 49/92 Test #49: PullTest .................................. Passed 0.01 sec test 50 Start 50: SimdUnitTests 50: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/simd-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/SimdUnitTests.xml" 50: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests 50: Test timeout computed to be: 30 50: [==========] Running 247 tests from 19 test suites. 50: [----------] Global test environment set-up. 50: [----------] 6 tests from SimdBootstrapTest 50: [ RUN ] SimdBootstrapTest.loadStore 50: [ OK ] SimdBootstrapTest.loadStore (0 ms) 50: [ RUN ] SimdBootstrapTest.loadU 50: [ OK ] SimdBootstrapTest.loadU (0 ms) 50: [ RUN ] SimdBootstrapTest.storeU 50: [ OK ] SimdBootstrapTest.storeU (0 ms) 50: [ RUN ] SimdBootstrapTest.loadStoreI 50: [ OK ] SimdBootstrapTest.loadStoreI (0 ms) 50: [ RUN ] SimdBootstrapTest.loadUI 50: [ OK ] SimdBootstrapTest.loadUI (0 ms) 50: [ RUN ] SimdBootstrapTest.storeUI 50: [ OK ] SimdBootstrapTest.storeUI (0 ms) 50: [----------] 6 tests from SimdBootstrapTest (0 ms total) 50: 50: [----------] 41 tests from SimdScalarTest 50: [ RUN ] SimdScalarTest.load 50: [ OK ] SimdScalarTest.load (0 ms) 50: [ RUN ] SimdScalarTest.loadU 50: [ OK ] SimdScalarTest.loadU (0 ms) 50: [ RUN ] SimdScalarTest.store 50: [ OK ] SimdScalarTest.store (0 ms) 50: [ RUN ] SimdScalarTest.storeU 50: [ OK ] SimdScalarTest.storeU (0 ms) 50: [ RUN ] SimdScalarTest.setZero 50: [ OK ] SimdScalarTest.setZero (0 ms) 50: [ RUN ] SimdScalarTest.andNot 50: [ OK ] SimdScalarTest.andNot (0 ms) 50: [ RUN ] SimdScalarTest.fma 50: [ OK ] SimdScalarTest.fma (0 ms) 50: [ RUN ] SimdScalarTest.fms 50: [ OK ] SimdScalarTest.fms (0 ms) 50: [ RUN ] SimdScalarTest.fnma 50: [ OK ] SimdScalarTest.fnma (0 ms) 50: [ RUN ] SimdScalarTest.fnms 50: [ OK ] SimdScalarTest.fnms (0 ms) 50: [ RUN ] SimdScalarTest.maskAdd 50: [ OK ] SimdScalarTest.maskAdd (0 ms) 50: [ RUN ] SimdScalarTest.maskzMul 50: [ OK ] SimdScalarTest.maskzMul (0 ms) 50: [ RUN ] SimdScalarTest.maskzFma 50: [ OK ] SimdScalarTest.maskzFma (0 ms) 50: [ RUN ] SimdScalarTest.abs 50: [ OK ] SimdScalarTest.abs (0 ms) 50: [ RUN ] SimdScalarTest.max 50: [ OK ] SimdScalarTest.max (0 ms) 50: [ RUN ] SimdScalarTest.min 50: [ OK ] SimdScalarTest.min (0 ms) 50: [ RUN ] SimdScalarTest.round 50: [ OK ] SimdScalarTest.round (0 ms) 50: [ RUN ] SimdScalarTest.trunc 50: [ OK ] SimdScalarTest.trunc (0 ms) 50: [ RUN ] SimdScalarTest.reduce 50: [ OK ] SimdScalarTest.reduce (0 ms) 50: [ RUN ] SimdScalarTest.testBits 50: [ OK ] SimdScalarTest.testBits (0 ms) 50: [ RUN ] SimdScalarTest.anyTrue 50: [ OK ] SimdScalarTest.anyTrue (0 ms) 50: [ RUN ] SimdScalarTest.selectByMask 50: [ OK ] SimdScalarTest.selectByMask (0 ms) 50: [ RUN ] SimdScalarTest.selectByNotMask 50: [ OK ] SimdScalarTest.selectByNotMask (0 ms) 50: [ RUN ] SimdScalarTest.blend 50: [ OK ] SimdScalarTest.blend (0 ms) 50: [ RUN ] SimdScalarTest.cvtR2I 50: [ OK ] SimdScalarTest.cvtR2I (0 ms) 50: [ RUN ] SimdScalarTest.cvttR2I 50: [ OK ] SimdScalarTest.cvttR2I (0 ms) 50: [ RUN ] SimdScalarTest.cvtI2R 50: [ OK ] SimdScalarTest.cvtI2R (0 ms) 50: [ RUN ] SimdScalarTest.cvtF2D 50: [ OK ] SimdScalarTest.cvtF2D (0 ms) 50: [ RUN ] SimdScalarTest.cvtD2D 50: [ OK ] SimdScalarTest.cvtD2D (0 ms) 50: [ RUN ] SimdScalarTest.loadI 50: [ OK ] SimdScalarTest.loadI (0 ms) 50: [ RUN ] SimdScalarTest.loadUI 50: [ OK ] SimdScalarTest.loadUI (0 ms) 50: [ RUN ] SimdScalarTest.storeI 50: [ OK ] SimdScalarTest.storeI (0 ms) 50: [ RUN ] SimdScalarTest.storeUI 50: [ OK ] SimdScalarTest.storeUI (0 ms) 50: [ RUN ] SimdScalarTest.andNotI 50: [ OK ] SimdScalarTest.andNotI (0 ms) 50: [ RUN ] SimdScalarTest.testBitsI 50: [ OK ] SimdScalarTest.testBitsI (0 ms) 50: [ RUN ] SimdScalarTest.selectByMaskI 50: [ OK ] SimdScalarTest.selectByMaskI (0 ms) 50: [ RUN ] SimdScalarTest.selectByNotMaskI 50: [ OK ] SimdScalarTest.selectByNotMaskI (0 ms) 50: [ RUN ] SimdScalarTest.blendI 50: [ OK ] SimdScalarTest.blendI (0 ms) 50: [ RUN ] SimdScalarTest.cvtB2IB 50: [ OK ] SimdScalarTest.cvtB2IB (0 ms) 50: [ RUN ] SimdScalarTest.cvtIB2B 50: [ OK ] SimdScalarTest.cvtIB2B (0 ms) 50: [ RUN ] SimdScalarTest.expandScalarsToTriplets 50: [ OK ] SimdScalarTest.expandScalarsToTriplets (0 ms) 50: [----------] 41 tests from SimdScalarTest (0 ms total) 50: 50: [----------] 8 tests from SimdScalarUtilTest 50: [ RUN ] SimdScalarUtilTest.gatherLoadTranspose 50: [ OK ] SimdScalarUtilTest.gatherLoadTranspose (0 ms) 50: [ RUN ] SimdScalarUtilTest.gatherLoadUTranspose 50: [ OK ] SimdScalarUtilTest.gatherLoadUTranspose (0 ms) 50: [ RUN ] SimdScalarUtilTest.transposeScatterStoreU 50: [ OK ] SimdScalarUtilTest.transposeScatterStoreU (0 ms) 50: [ RUN ] SimdScalarUtilTest.transposeScatterIncrU 50: [ OK ] SimdScalarUtilTest.transposeScatterIncrU (0 ms) 50: [ RUN ] SimdScalarUtilTest.transposeScatterDecrU 50: [ OK ] SimdScalarUtilTest.transposeScatterDecrU (0 ms) 50: [ RUN ] SimdScalarUtilTest.gatherLoadBySimdIntTranspose 50: [ OK ] SimdScalarUtilTest.gatherLoadBySimdIntTranspose (0 ms) 50: [ RUN ] SimdScalarUtilTest.gatherLoadUBySimdIntTranspose 50: [ OK ] SimdScalarUtilTest.gatherLoadUBySimdIntTranspose (0 ms) 50: [ RUN ] SimdScalarUtilTest.reduceIncr4ReturnSum 50: [ OK ] SimdScalarUtilTest.reduceIncr4ReturnSum (0 ms) 50: [----------] 8 tests from SimdScalarUtilTest (0 ms total) 50: 50: [----------] 37 tests from SimdScalarMathTest 50: [ RUN ] SimdScalarMathTest.copysign 50: [ OK ] SimdScalarMathTest.copysign (0 ms) 50: [ RUN ] SimdScalarMathTest.invsqrtPair 50: [ OK ] SimdScalarMathTest.invsqrtPair (0 ms) 50: [ RUN ] SimdScalarMathTest.inv 50: [ OK ] SimdScalarMathTest.inv (0 ms) 50: [ RUN ] SimdScalarMathTest.maskzInvsqrt 50: [ OK ] SimdScalarMathTest.maskzInvsqrt (0 ms) 50: [ RUN ] SimdScalarMathTest.log 50: [ OK ] SimdScalarMathTest.log (0 ms) 50: [ RUN ] SimdScalarMathTest.exp2 50: [ OK ] SimdScalarMathTest.exp2 (0 ms) 50: [ RUN ] SimdScalarMathTest.exp 50: [ OK ] SimdScalarMathTest.exp (0 ms) 50: [ RUN ] SimdScalarMathTest.erf 50: [ OK ] SimdScalarMathTest.erf (0 ms) 50: [ RUN ] SimdScalarMathTest.erfc 50: [ OK ] SimdScalarMathTest.erfc (0 ms) 50: [ RUN ] SimdScalarMathTest.sincos 50: [ OK ] SimdScalarMathTest.sincos (0 ms) 50: [ RUN ] SimdScalarMathTest.sin 50: [ OK ] SimdScalarMathTest.sin (0 ms) 50: [ RUN ] SimdScalarMathTest.cos 50: [ OK ] SimdScalarMathTest.cos (0 ms) 50: [ RUN ] SimdScalarMathTest.tan 50: [ OK ] SimdScalarMathTest.tan (0 ms) 50: [ RUN ] SimdScalarMathTest.asin 50: [ OK ] SimdScalarMathTest.asin (0 ms) 50: [ RUN ] SimdScalarMathTest.acos 50: [ OK ] SimdScalarMathTest.acos (0 ms) 50: [ RUN ] SimdScalarMathTest.atan 50: [ OK ] SimdScalarMathTest.atan (0 ms) 50: [ RUN ] SimdScalarMathTest.atan2 50: [ OK ] SimdScalarMathTest.atan2 (0 ms) 50: [ RUN ] SimdScalarMathTest.pmeForceCorrection 50: [ OK ] SimdScalarMathTest.pmeForceCorrection (0 ms) 50: [ RUN ] SimdScalarMathTest.pmePotentialCorrection 50: [ OK ] SimdScalarMathTest.pmePotentialCorrection (0 ms) 50: [ RUN ] SimdScalarMathTest.invsqrtPairSingleAccuracy 50: [ OK ] SimdScalarMathTest.invsqrtPairSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.invSingleAccuracy 50: [ OK ] SimdScalarMathTest.invSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.maskzInvsqrtSingleAccuracy 50: [ OK ] SimdScalarMathTest.maskzInvsqrtSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.logSingleAccuracy 50: [ OK ] SimdScalarMathTest.logSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.exp2SingleAccuracy 50: [ OK ] SimdScalarMathTest.exp2SingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.expSingleAccuracy 50: [ OK ] SimdScalarMathTest.expSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.erfSingleAccuracy 50: [ OK ] SimdScalarMathTest.erfSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.erfcSingleAccuracy 50: [ OK ] SimdScalarMathTest.erfcSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.sincosSingleAccuracy 50: [ OK ] SimdScalarMathTest.sincosSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.sinSingleAccuracy 50: [ OK ] SimdScalarMathTest.sinSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.cosSingleAccuracy 50: [ OK ] SimdScalarMathTest.cosSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.tanSingleAccuracy 50: [ OK ] SimdScalarMathTest.tanSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.asinSingleAccuracy 50: [ OK ] SimdScalarMathTest.asinSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.acosSingleAccuracy 50: [ OK ] SimdScalarMathTest.acosSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.atanSingleAccuracy 50: [ OK ] SimdScalarMathTest.atanSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.atan2SingleAccuracy 50: [ OK ] SimdScalarMathTest.atan2SingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.pmeForceCorrectionSingleAccuracy 50: [ OK ] SimdScalarMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.pmePotentialCorrectionSingleAccuracy 50: [ OK ] SimdScalarMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) 50: [----------] 37 tests from SimdScalarMathTest (0 ms total) 50: 50: [----------] 1 test from SimdTest 50: [ RUN ] SimdTest.GmxAligned 50: [ OK ] SimdTest.GmxAligned (0 ms) 50: [----------] 1 test from SimdTest (0 ms total) 50: 50: [----------] 42 tests from SimdFloatingpointTest 50: [ RUN ] SimdFloatingpointTest.setZero 50: [ OK ] SimdFloatingpointTest.setZero (0 ms) 50: [ RUN ] SimdFloatingpointTest.set 50: [ OK ] SimdFloatingpointTest.set (0 ms) 50: [ RUN ] SimdFloatingpointTest.add 50: [ OK ] SimdFloatingpointTest.add (0 ms) 50: [ RUN ] SimdFloatingpointTest.maskAdd 50: [ OK ] SimdFloatingpointTest.maskAdd (0 ms) 50: [ RUN ] SimdFloatingpointTest.sub 50: [ OK ] SimdFloatingpointTest.sub (0 ms) 50: [ RUN ] SimdFloatingpointTest.mul 50: [ OK ] SimdFloatingpointTest.mul (0 ms) 50: [ RUN ] SimdFloatingpointTest.maskzMul 50: [ OK ] SimdFloatingpointTest.maskzMul (0 ms) 50: [ RUN ] SimdFloatingpointTest.fma 50: [ OK ] SimdFloatingpointTest.fma (0 ms) 50: [ RUN ] SimdFloatingpointTest.maskzFma 50: [ OK ] SimdFloatingpointTest.maskzFma (0 ms) 50: [ RUN ] SimdFloatingpointTest.fms 50: [ OK ] SimdFloatingpointTest.fms (0 ms) 50: [ RUN ] SimdFloatingpointTest.fnma 50: [ OK ] SimdFloatingpointTest.fnma (0 ms) 50: [ RUN ] SimdFloatingpointTest.fnms 50: [ OK ] SimdFloatingpointTest.fnms (0 ms) 50: [ RUN ] SimdFloatingpointTest.abs 50: [ OK ] SimdFloatingpointTest.abs (0 ms) 50: [ RUN ] SimdFloatingpointTest.neg 50: [ OK ] SimdFloatingpointTest.neg (0 ms) 50: [ RUN ] SimdFloatingpointTest.and 50: [ OK ] SimdFloatingpointTest.and (0 ms) 50: [ RUN ] SimdFloatingpointTest.or 50: [ OK ] SimdFloatingpointTest.or (0 ms) 50: [ RUN ] SimdFloatingpointTest.xor 50: [ OK ] SimdFloatingpointTest.xor (0 ms) 50: [ RUN ] SimdFloatingpointTest.andNot 50: [ OK ] SimdFloatingpointTest.andNot (0 ms) 50: [ RUN ] SimdFloatingpointTest.max 50: [ OK ] SimdFloatingpointTest.max (0 ms) 50: [ RUN ] SimdFloatingpointTest.min 50: [ OK ] SimdFloatingpointTest.min (0 ms) 50: [ RUN ] SimdFloatingpointTest.round 50: [ OK ] SimdFloatingpointTest.round (0 ms) 50: [ RUN ] SimdFloatingpointTest.roundMode 50: [ OK ] SimdFloatingpointTest.roundMode (0 ms) 50: [ RUN ] SimdFloatingpointTest.trunc 50: [ OK ] SimdFloatingpointTest.trunc (0 ms) 50: [ RUN ] SimdFloatingpointTest.frexp 50: [ OK ] SimdFloatingpointTest.frexp (0 ms) 50: [ RUN ] SimdFloatingpointTest.ldexp 50: [ OK ] SimdFloatingpointTest.ldexp (0 ms) 50: [ RUN ] SimdFloatingpointTest.rsqrt 50: [ OK ] SimdFloatingpointTest.rsqrt (0 ms) 50: [ RUN ] SimdFloatingpointTest.maskzRsqrt 50: [ OK ] SimdFloatingpointTest.maskzRsqrt (0 ms) 50: [ RUN ] SimdFloatingpointTest.rcp 50: [ OK ] SimdFloatingpointTest.rcp (0 ms) 50: [ RUN ] SimdFloatingpointTest.maskzRcp 50: [ OK ] SimdFloatingpointTest.maskzRcp (0 ms) 50: [ RUN ] SimdFloatingpointTest.cmpEqAndSelectByMask 50: [ OK ] SimdFloatingpointTest.cmpEqAndSelectByMask (0 ms) 50: [ RUN ] SimdFloatingpointTest.selectByNotMask 50: [ OK ] SimdFloatingpointTest.selectByNotMask (0 ms) 50: [ RUN ] SimdFloatingpointTest.cmpNe 50: [ OK ] SimdFloatingpointTest.cmpNe (0 ms) 50: [ RUN ] SimdFloatingpointTest.cmpLe 50: [ OK ] SimdFloatingpointTest.cmpLe (0 ms) 50: [ RUN ] SimdFloatingpointTest.cmpLt 50: [ OK ] SimdFloatingpointTest.cmpLt (0 ms) 50: [ RUN ] SimdFloatingpointTest.testBits 50: [ OK ] SimdFloatingpointTest.testBits (0 ms) 50: [ RUN ] SimdFloatingpointTest.andB 50: [ OK ] SimdFloatingpointTest.andB (0 ms) 50: [ RUN ] SimdFloatingpointTest.orB 50: [ OK ] SimdFloatingpointTest.orB (0 ms) 50: [ RUN ] SimdFloatingpointTest.anyTrueB 50: [ OK ] SimdFloatingpointTest.anyTrueB (0 ms) 50: [ RUN ] SimdFloatingpointTest.blend 50: [ OK ] SimdFloatingpointTest.blend (0 ms) 50: [ RUN ] SimdFloatingpointTest.reduce 50: [ OK ] SimdFloatingpointTest.reduce (0 ms) 50: [ RUN ] SimdFloatingpointTest.cvtFloat2Double 50: [ OK ] SimdFloatingpointTest.cvtFloat2Double (0 ms) 50: [ RUN ] SimdFloatingpointTest.cvtDouble2Float 50: [ OK ] SimdFloatingpointTest.cvtDouble2Float (0 ms) 50: [----------] 42 tests from SimdFloatingpointTest (0 ms total) 50: 50: [----------] 13 tests from SimdFloatingpointUtilTest 50: [ RUN ] SimdFloatingpointUtilTest.gatherLoadTranspose4 50: [ OK ] SimdFloatingpointUtilTest.gatherLoadTranspose4 (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.gatherLoadTranspose2 50: [ OK ] SimdFloatingpointUtilTest.gatherLoadTranspose2 (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.gatherLoadUTranspose3 50: [ OK ] SimdFloatingpointUtilTest.gatherLoadUTranspose3 (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.transposeScatterStoreU3 50: [ OK ] SimdFloatingpointUtilTest.transposeScatterStoreU3 (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.transposeScatterIncrU3 50: [ OK ] SimdFloatingpointUtilTest.transposeScatterIncrU3 (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.transposeScatterIncrU3Overlapping 50: [ OK ] SimdFloatingpointUtilTest.transposeScatterIncrU3Overlapping (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.transposeScatterDecrU3 50: [ OK ] SimdFloatingpointUtilTest.transposeScatterDecrU3 (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.transposeScatterDecrU3Overlapping 50: [ OK ] SimdFloatingpointUtilTest.transposeScatterDecrU3Overlapping (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.expandScalarsToTriplets 50: [ OK ] SimdFloatingpointUtilTest.expandScalarsToTriplets (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose4 50: [ OK ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose4 (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose2 50: [ OK ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose2 (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.gatherLoadUBySimdIntTranspose2 50: [ OK ] SimdFloatingpointUtilTest.gatherLoadUBySimdIntTranspose2 (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.reduceIncr4Sum 50: [ OK ] SimdFloatingpointUtilTest.reduceIncr4Sum (0 ms) 50: [----------] 13 tests from SimdFloatingpointUtilTest (0 ms total) 50: 50: [----------] 23 tests from SimdIntegerTest 50: [ RUN ] SimdIntegerTest.setZero 50: [ OK ] SimdIntegerTest.setZero (0 ms) 50: [ RUN ] SimdIntegerTest.set 50: [ OK ] SimdIntegerTest.set (0 ms) 50: [ RUN ] SimdIntegerTest.add 50: [ OK ] SimdIntegerTest.add (0 ms) 50: [ RUN ] SimdIntegerTest.sub 50: [ OK ] SimdIntegerTest.sub (0 ms) 50: [ RUN ] SimdIntegerTest.mul 50: [ OK ] SimdIntegerTest.mul (0 ms) 50: [ RUN ] SimdIntegerTest.and 50: [ OK ] SimdIntegerTest.and (0 ms) 50: [ RUN ] SimdIntegerTest.andNot 50: [ OK ] SimdIntegerTest.andNot (0 ms) 50: [ RUN ] SimdIntegerTest.or 50: [ OK ] SimdIntegerTest.or (0 ms) 50: [ RUN ] SimdIntegerTest.xor 50: [ OK ] SimdIntegerTest.xor (0 ms) 50: [ RUN ] SimdIntegerTest.extract 50: [ OK ] SimdIntegerTest.extract (0 ms) 50: [ RUN ] SimdIntegerTest.cvtR2I 50: [ OK ] SimdIntegerTest.cvtR2I (0 ms) 50: [ RUN ] SimdIntegerTest.cvttR2I 50: [ OK ] SimdIntegerTest.cvttR2I (0 ms) 50: [ RUN ] SimdIntegerTest.cvtI2R 50: [ OK ] SimdIntegerTest.cvtI2R (0 ms) 50: [ RUN ] SimdIntegerTest.cmpEqAndSelectMask 50: [ OK ] SimdIntegerTest.cmpEqAndSelectMask (0 ms) 50: [ RUN ] SimdIntegerTest.cmpEqAndSelectNotMask 50: [ OK ] SimdIntegerTest.cmpEqAndSelectNotMask (0 ms) 50: [ RUN ] SimdIntegerTest.cmpLt 50: [ OK ] SimdIntegerTest.cmpLt (0 ms) 50: [ RUN ] SimdIntegerTest.testBits 50: [ OK ] SimdIntegerTest.testBits (0 ms) 50: [ RUN ] SimdIntegerTest.andB 50: [ OK ] SimdIntegerTest.andB (0 ms) 50: [ RUN ] SimdIntegerTest.orB 50: [ OK ] SimdIntegerTest.orB (0 ms) 50: [ RUN ] SimdIntegerTest.anyTrue 50: [ OK ] SimdIntegerTest.anyTrue (0 ms) 50: [ RUN ] SimdIntegerTest.blend 50: [ OK ] SimdIntegerTest.blend (0 ms) 50: [ RUN ] SimdIntegerTest.cvtB2IB 50: [ OK ] SimdIntegerTest.cvtB2IB (0 ms) 50: [ RUN ] SimdIntegerTest.cvtIB2B 50: [ OK ] SimdIntegerTest.cvtIB2B (0 ms) 50: [----------] 23 tests from SimdIntegerTest (0 ms total) 50: 50: [----------] 56 tests from SimdMathTest 50: [ RUN ] SimdMathTest.generateTestPointsDouble 50: [ OK ] SimdMathTest.generateTestPointsDouble (0 ms) 50: [ RUN ] SimdMathTest.copysign 50: [ OK ] SimdMathTest.copysign (0 ms) 50: [ RUN ] SimdMathTest.invsqrt 50: [ OK ] SimdMathTest.invsqrt (0 ms) 50: [ RUN ] SimdMathTest.maskzInvsqrt 50: [ OK ] SimdMathTest.maskzInvsqrt (0 ms) 50: [ RUN ] SimdMathTest.invsqrtPair 50: [ OK ] SimdMathTest.invsqrtPair (0 ms) 50: [ RUN ] SimdMathTest.sqrt 50: [ OK ] SimdMathTest.sqrt (0 ms) 50: [ RUN ] SimdMathTest.sqrtUnsafe 50: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 50: [ RUN ] SimdMathTest.inv 50: [ OK ] SimdMathTest.inv (0 ms) 50: [ RUN ] SimdMathTest.maskzInv 50: [ OK ] SimdMathTest.maskzInv (0 ms) 50: [ RUN ] SimdMathTest.cbrt 50: [ OK ] SimdMathTest.cbrt (0 ms) 50: [ RUN ] SimdMathTest.invcbrt 50: [ OK ] SimdMathTest.invcbrt (1 ms) 50: [ RUN ] SimdMathTest.log2 50: [ OK ] SimdMathTest.log2 (0 ms) 50: [ RUN ] SimdMathTest.log 50: [ OK ] SimdMathTest.log (0 ms) 50: [ RUN ] SimdMathTest.exp2 50: [ OK ] SimdMathTest.exp2 (1 ms) 50: [ RUN ] SimdMathTest.exp2Unsafe 50: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 50: [ RUN ] SimdMathTest.exp 50: [ OK ] SimdMathTest.exp (1 ms) 50: [ RUN ] SimdMathTest.expUnsafe 50: [ OK ] SimdMathTest.expUnsafe (0 ms) 50: [ RUN ] SimdMathTest.pow 50: [ OK ] SimdMathTest.pow (0 ms) 50: [ RUN ] SimdMathTest.powUnsafe 50: [ OK ] SimdMathTest.powUnsafe (0 ms) 50: [ RUN ] SimdMathTest.erf 50: [ OK ] SimdMathTest.erf (0 ms) 50: [ RUN ] SimdMathTest.erfc 50: [ OK ] SimdMathTest.erfc (0 ms) 50: [ RUN ] SimdMathTest.sin 50: [ OK ] SimdMathTest.sin (0 ms) 50: [ RUN ] SimdMathTest.cos 50: [ OK ] SimdMathTest.cos (0 ms) 50: [ RUN ] SimdMathTest.tan 50: [ OK ] SimdMathTest.tan (1 ms) 50: [ RUN ] SimdMathTest.asin 50: [ OK ] SimdMathTest.asin (0 ms) 50: [ RUN ] SimdMathTest.acos 50: [ OK ] SimdMathTest.acos (0 ms) 50: [ RUN ] SimdMathTest.atan 50: [ OK ] SimdMathTest.atan (0 ms) 50: [ RUN ] SimdMathTest.atan2 50: [ OK ] SimdMathTest.atan2 (0 ms) 50: [ RUN ] SimdMathTest.pmeForceCorrection 50: [ OK ] SimdMathTest.pmeForceCorrection (0 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrection 50: [ OK ] SimdMathTest.pmePotentialCorrection (0 ms) 50: [ RUN ] SimdMathTest.invsqrtSingleAccuracy 50: [ OK ] SimdMathTest.invsqrtSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.invsqrtPairSingleAccuracy 50: [ OK ] SimdMathTest.invsqrtPairSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.sqrtSingleAccuracy 50: [ OK ] SimdMathTest.sqrtSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 50: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.invSingleAccuracy 50: [ OK ] SimdMathTest.invSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.cbrtSingleAccuracy 50: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.invcbrtSingleAccuracy 50: [ OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.log2SingleAccuracy 50: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.logSingleAccuracy 50: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.exp2SingleAccuracy 50: [ OK ] SimdMathTest.exp2SingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 50: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.expSingleAccuracy 50: [ OK ] SimdMathTest.expSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 50: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.powSingleAccuracy 50: [ OK ] SimdMathTest.powSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe 50: [ OK ] SimdMathTest.powSingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.erfSingleAccuracy 50: [ OK ] SimdMathTest.erfSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.erfcSingleAccuracy 50: [ OK ] SimdMathTest.erfcSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.sinSingleAccuracy 50: [ OK ] SimdMathTest.sinSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.cosSingleAccuracy 50: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.tanSingleAccuracy 50: [ OK ] SimdMathTest.tanSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.asinSingleAccuracy 50: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.acosSingleAccuracy 50: [ OK ] SimdMathTest.acosSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.atanSingleAccuracy 50: [ OK ] SimdMathTest.atanSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.atan2SingleAccuracy 50: [ OK ] SimdMathTest.atan2SingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.pmeForceCorrectionSingleAccuracy 50: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 50: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) 50: [----------] 56 tests from SimdMathTest (31 ms total) 50: 50: [----------] 1 test from EmptyArrayRefTest 50: [ RUN ] EmptyArrayRefTest.IsEmpty 50: [ OK ] EmptyArrayRefTest.IsEmpty (0 ms) 50: [----------] 1 test from EmptyArrayRefTest (0 ms total) 50: 50: [----------] 3 tests from ArrayRefTest/0, where TypeParam = gmx::ArrayRef 50: [ RUN ] ArrayRefTest/0.ConstructFromPointersWorks 50: [ OK ] ArrayRefTest/0.ConstructFromPointersWorks (0 ms) 50: [ RUN ] ArrayRefTest/0.ConstructFromArrayRefWorks 50: [ OK ] ArrayRefTest/0.ConstructFromArrayRefWorks (0 ms) 50: [ RUN ] ArrayRefTest/0.ConstructFromArrayWorks 50: [ OK ] ArrayRefTest/0.ConstructFromArrayWorks (0 ms) 50: [----------] 3 tests from ArrayRefTest/0 (0 ms total) 50: 50: [----------] 3 tests from ArrayRefTest/1, where TypeParam = gmx::ArrayRef 50: [ RUN ] ArrayRefTest/1.ConstructFromPointersWorks 50: [ OK ] ArrayRefTest/1.ConstructFromPointersWorks (0 ms) 50: [ RUN ] ArrayRefTest/1.ConstructFromArrayRefWorks 50: [ OK ] ArrayRefTest/1.ConstructFromArrayRefWorks (0 ms) 50: [ RUN ] ArrayRefTest/1.ConstructFromArrayWorks 50: [ OK ] ArrayRefTest/1.ConstructFromArrayWorks (0 ms) 50: [----------] 3 tests from ArrayRefTest/1 (0 ms total) 50: 50: [----------] 3 tests from ArrayRefTest/2, where TypeParam = gmx::ArrayRef 50: [ RUN ] ArrayRefTest/2.ConstructFromPointersWorks 50: [ OK ] ArrayRefTest/2.ConstructFromPointersWorks (0 ms) 50: [ RUN ] ArrayRefTest/2.ConstructFromArrayRefWorks 50: [ OK ] ArrayRefTest/2.ConstructFromArrayRefWorks (0 ms) 50: [ RUN ] ArrayRefTest/2.ConstructFromArrayWorks 50: [ OK ] ArrayRefTest/2.ConstructFromArrayWorks (0 ms) 50: [----------] 3 tests from ArrayRefTest/2 (0 ms total) 50: 50: [----------] 3 tests from ArrayRefTest/3, where TypeParam = gmx::ArrayRef 50: [ RUN ] ArrayRefTest/3.ConstructFromPointersWorks 50: [ OK ] ArrayRefTest/3.ConstructFromPointersWorks (0 ms) 50: [ RUN ] ArrayRefTest/3.ConstructFromArrayRefWorks 50: [ OK ] ArrayRefTest/3.ConstructFromArrayRefWorks (0 ms) 50: [ RUN ] ArrayRefTest/3.ConstructFromArrayWorks 50: [ OK ] ArrayRefTest/3.ConstructFromArrayWorks (0 ms) 50: [----------] 3 tests from ArrayRefTest/3 (0 ms total) 50: 50: [----------] 1 test from ArrayRefReadWriteTest/0, where TypeParam = gmx::ArrayRef 50: [ RUN ] ArrayRefReadWriteTest/0.Assignment 50: [ OK ] ArrayRefReadWriteTest/0.Assignment (0 ms) 50: [----------] 1 test from ArrayRefReadWriteTest/0 (0 ms total) 50: 50: [----------] 1 test from ArrayRefReadWriteTest/1, where TypeParam = gmx::ArrayRef 50: [ RUN ] ArrayRefReadWriteTest/1.Assignment 50: [ OK ] ArrayRefReadWriteTest/1.Assignment (0 ms) 50: [----------] 1 test from ArrayRefReadWriteTest/1 (0 ms total) 50: 50: [----------] 1 test from ArrayRefArithmeticTest/0, where TypeParam = gmx::ArrayRef 50: [ RUN ] ArrayRefArithmeticTest/0.Basic 50: [ OK ] ArrayRefArithmeticTest/0.Basic (0 ms) 50: [----------] 1 test from ArrayRefArithmeticTest/0 (0 ms total) 50: 50: [----------] 1 test from ArrayRefArithmeticTest/1, where TypeParam = gmx::ArrayRef 50: [ RUN ] ArrayRefArithmeticTest/1.Basic 50: [ OK ] ArrayRefArithmeticTest/1.Basic (0 ms) 50: [----------] 1 test from ArrayRefArithmeticTest/1 (0 ms total) 50: 50: [----------] 3 tests from SimdVectorOperationsTest 50: [ RUN ] SimdVectorOperationsTest.iprod 50: [ OK ] SimdVectorOperationsTest.iprod (0 ms) 50: [ RUN ] SimdVectorOperationsTest.norm2 50: [ OK ] SimdVectorOperationsTest.norm2 (0 ms) 50: [ RUN ] SimdVectorOperationsTest.cprod 50: [ OK ] SimdVectorOperationsTest.cprod (0 ms) 50: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 50: 50: [----------] Global test environment tear-down 50: [==========] 247 tests from 19 test suites ran. (33 ms total) 50: [ PASSED ] 247 tests. 50/92 Test #50: SimdUnitTests ............................. Passed 0.05 sec test 51 Start 51: CompatibilityHelpersTests 51: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/compat-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/CompatibilityHelpersTests.xml" 51: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/compat/tests 51: Test timeout computed to be: 30 51: [==========] Running 9 tests from 6 test suites. 51: [----------] Global test environment set-up. 51: [----------] 4 tests from TemplateMPTest 51: [ RUN ] TemplateMPTest.MpWithIndexInt 51: [ OK ] TemplateMPTest.MpWithIndexInt (0 ms) 51: [ RUN ] TemplateMPTest.MpWithIndexIntBad 51: [ OK ] TemplateMPTest.MpWithIndexIntBad (0 ms) 51: [ RUN ] TemplateMPTest.MpWithIndexBool 51: [ OK ] TemplateMPTest.MpWithIndexBool (0 ms) 51: [ RUN ] TemplateMPTest.MpWithIndexEnum 51: [ OK ] TemplateMPTest.MpWithIndexEnum (0 ms) 51: [----------] 4 tests from TemplateMPTest (0 ms total) 51: 51: [----------] 1 test from NotNullConstruction 51: [ RUN ] NotNullConstruction.Works 51: [ OK ] NotNullConstruction.Works (0 ms) 51: [----------] 1 test from NotNullConstruction (0 ms total) 51: 51: [----------] 1 test from NotNullCasting 51: [ RUN ] NotNullCasting.Works 51: [ OK ] NotNullCasting.Works (0 ms) 51: [----------] 1 test from NotNullCasting (0 ms total) 51: 51: [----------] 1 test from NotNullAssignment 51: [ RUN ] NotNullAssignment.Works 51: [ OK ] NotNullAssignment.Works (0 ms) 51: [----------] 1 test from NotNullAssignment (0 ms total) 51: 51: [----------] 1 test from MakeNotNull 51: [ RUN ] MakeNotNull.Works 51: [ OK ] MakeNotNull.Works (0 ms) 51: [----------] 1 test from MakeNotNull (0 ms total) 51: 51: [----------] 1 test from NotNull 51: [ RUN ] NotNull.WorksInContainers 51: [ OK ] NotNull.WorksInContainers (0 ms) 51: [----------] 1 test from NotNull (0 ms total) 51: 51: [----------] Global test environment tear-down 51: [==========] 9 tests from 6 test suites ran. (0 ms total) 51: [ PASSED ] 9 tests. 51/92 Test #51: CompatibilityHelpersTests ................. Passed 0.01 sec test 52 Start 52: GmxAnaTest 52: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/gmxana-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/GmxAnaTest.xml" 52: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests 52: Test timeout computed to be: 600 52: [==========] Running 31 tests from 4 test suites. 52: [----------] Global test environment set-up. 52: [----------] 7 tests from Entropy 52: [ RUN ] Entropy.Schlitter_300_NoLinear 52: [ OK ] Entropy.Schlitter_300_NoLinear (0 ms) 52: [ RUN ] Entropy.Schlitter_300_Linear 52: [ OK ] Entropy.Schlitter_300_Linear (0 ms) 52: [ RUN ] Entropy.QuasiHarmonic_300_NoLinear 52: [ OK ] Entropy.QuasiHarmonic_300_NoLinear (0 ms) 52: [ RUN ] Entropy.QuasiHarmonic_200_NoLinear 52: [ OK ] Entropy.QuasiHarmonic_200_NoLinear (0 ms) 52: [ RUN ] Entropy.QuasiHarmonic_200_Linear 52: [ OK ] Entropy.QuasiHarmonic_200_Linear (0 ms) 52: [ RUN ] Entropy.EntropyCompare_200_Linear 52: [ OK ] Entropy.EntropyCompare_200_Linear (0 ms) 52: [ RUN ] Entropy.EntropyCompare_300_Linear 52: [ OK ] Entropy.EntropyCompare_300_Linear (0 ms) 52: [----------] 7 tests from Entropy (0 ms total) 52: 52: [----------] 2 tests from GmxChiTest 52: [ RUN ] GmxChiTest.gmxchiWorksWithAll 52: Analyzing from residue 1 to residue 11 52: 10 residues with dihedrals found 52: 46 dihedrals found 52: Reading frames from gro file 'First 10 residues from 1AKI t= 0.00000 step= 0', 156 atoms. 52: Reading frame 0 time 0.000 Reading frame 1 time 0.020 Reading frame 2 time 0.040 Last frame 2 time 0.040 52: j after resetting (nr. active dihedrals) = 46 52: Printing phiLYS1.xvg Printing phiVAL2.xvg Printing phiPHE3.xvg Printing phiGLY4.xvg Printing phiARG5.xvg Printing phiCYS6.xvg Printing phiGLU7.xvg Printing phiLEU8.xvg Printing phiALA9.xvg Printing phiALA10.xvg Printing psiLYS1.xvg Printing psiVAL2.xvg Printing psiPHE3.xvg Printing psiGLY4.xvg Printing psiARG5.xvg Printing psiCYS6.xvg Printing psiGLU7.xvg Printing psiLEU8.xvg Printing psiALA9.xvg Printing psiALA10.xvg Printing omegaVAL2.xvg Printing omegaPHE3.xvg Printing omegaGLY4.xvg Printing omegaARG5.xvg Printing omegaCYS6.xvg Printing omegaGLU7.xvg Printing omegaLEU8.xvg Printing omegaALA9.xvg Printing omegaALA10.xvg Printing chi1LYS1.xvg Printing chi1VAL2.xvg Printing chi1PHE3.xvg Printing chi1ARG5.xvg Printing chi1CYS6.xvg Printing chi1GLU7.xvg Printing chi1LEU8.xvg Printing chi2LYS1.xvg Printing chi2PHE3.xvg Printing chi2ARG5.xvg Printing chi2GLU7.xvg Printing chi2LEU8.xvg Printing chi3LYS1.xvg Printing chi3ARG5.xvg Printing chi3GLU7.xvg Printing chi4LYS1.xvg Printing chi4ARG5.xvg 52: Now calculating transitions... 52: Total number of transitions: 0 52: Now printing out transitions and OPs... 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg 52: [ OK ] GmxChiTest.gmxchiWorksWithAll (459 ms) 52: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 52: Analyzing from residue 2 to residue 6 52: 5 residues with dihedrals found 52: 23 dihedrals found 52: Reading frames from gro file 'First 10 residues from 1AKI t= 0.00000 step= 0', 156 atoms. 52: Reading frame 0 time 0.000 Reading frame 1 time 0.020 Reading frame 2 time 0.040 Last frame 2 time 0.040 52: j after resetting (nr. active dihedrals) = 23 52: Printing phiVAL2.xvg Printing phiPHE3.xvg Printing phiGLY4.xvg Printing phiARG5.xvg Printing phiCYS6.xvg Printing psiVAL2.xvg Printing psiPHE3.xvg Printing psiGLY4.xvg Printing psiARG5.xvg Printing psiCYS6.xvg Printing omegaVAL2.xvg Printing omegaPHE3.xvg Printing omegaGLY4.xvg Printing omegaARG5.xvg Printing omegaCYS6.xvg Printing chi1VAL2.xvg Printing chi1PHE3.xvg Printing chi1ARG5.xvg Printing chi1CYS6.xvg Printing chi2PHE3.xvg Printing chi2ARG5.xvg Printing chi3ARG5.xvg Printing chi4ARG5.xvg 52: Now calculating transitions... 52: Total number of transitions: 0 52: Now printing out transitions and OPs... 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg 52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (237 ms) 52: [----------] 2 tests from GmxChiTest (773 ms total) 52: 52: [----------] 10 tests from MindistTest 52: [ RUN ] MindistTest.mindistWorksWithSingleAtoms 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements 52: Group 2 ( atom3) has 1 elements 52: Group 3 ( atoms12) has 2 elements 52: Group 4 ( atoms23) has 2 elements 52: Group 5 ( atoms123) has 3 elements 52: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' 52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (4 ms) 52: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements 52: Group 2 ( atom3) has 1 elements 52: Group 3 ( atoms12) has 2 elements 52: Group 4 ( atoms23) has 2 elements 52: Group 5 ( atoms123) has 3 elements 52: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 2: 'atom3' 52: Selected 3: 'atoms12' 52: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (0 ms) 52: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements 52: Group 2 ( atom3) has 1 elements 52: Group 3 ( atoms12) has 2 elements 52: Group 4 ( atoms23) has 2 elements 52: Group 5 ( atoms123) has 3 elements 52: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' 52: [ OK ] MindistTest.mindistDoesNotPickUpContacts (0 ms) 52: [ RUN ] MindistTest.mindistPicksUpContacts 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements 52: Group 2 ( atom3) has 1 elements 52: Group 3 ( atoms12) has 2 elements 52: Group 4 ( atoms23) has 2 elements 52: Group 5 ( atoms123) has 3 elements 52: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' 52: [ OK ] MindistTest.mindistPicksUpContacts (27 ms) 52: [ RUN ] MindistTest.ngWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements 52: Group 2 ( atom3) has 1 elements 52: Group 3 ( atoms12) has 2 elements 52: Group 4 ( atoms23) has 2 elements 52: Group 5 ( atoms123) has 3 elements 52: Select a group: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' 52: Selected 2: 'atom3' 52: [ OK ] MindistTest.ngWorks (0 ms) 52: [ RUN ] MindistTest.groupWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements 52: Group 2 ( atom3) has 1 elements 52: Group 3 ( atoms12) has 2 elements 52: Group 4 ( atoms23) has 2 elements 52: Group 5 ( atoms123) has 3 elements 52: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' 52: [ OK ] MindistTest.groupWorks (3 ms) 52: [ RUN ] MindistTest.maxDistWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements 52: Group 2 ( atom3) has 1 elements 52: Group 3 ( atoms12) has 2 elements 52: Group 4 ( atoms23) has 2 elements 52: Group 5 ( atoms123) has 3 elements 52: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 2: 'atom3' 52: Selected 3: 'atoms12' 52: [ OK ] MindistTest.maxDistWorks (17 ms) 52: [ RUN ] MindistTest.noPbcWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements 52: Group 2 ( atom3) has 1 elements 52: Group 3 ( atoms12) has 2 elements 52: Group 4 ( atoms23) has 2 elements 52: Group 5 ( atoms123) has 3 elements 52: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' 52: [ OK ] MindistTest.noPbcWorks (0 ms) 52: [ RUN ] MindistTest.resPerTimeWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements 52: Group 2 ( atom3) has 1 elements 52: Group 3 ( atoms12) has 2 elements 52: Group 4 ( atoms23) has 2 elements 52: Group 5 ( atoms123) has 3 elements 52: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' 52: [ OK ] MindistTest.resPerTimeWorks (60 ms) 52: [ RUN ] MindistTest.matrixWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements 52: Group 2 ( atom3) has 1 elements 52: Group 3 ( atoms12) has 2 elements 52: Group 4 ( atoms23) has 2 elements 52: Group 5 ( atoms123) has 3 elements 52: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 5: 'atoms123' 52: Special case: making distance matrix between all atoms in group atoms123 52: [ OK ] MindistTest.matrixWorks (0 ms) 52: [----------] 10 tests from MindistTest (118 ms total) 52: 52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: trr version: GMX_trn_file (single precision) 52: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 52: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 52: Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 52: WARNING: If there are molecules in the input trajectory file 52: that are broken across periodic boundaries, they 52: cannot be made whole (or treated as whole) without 52: you providing a run input file. 52: 52: Reading frame 1 time 1.000 Last frame 1 time 1.000 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed 52: based on residue and atom names, since they could not be 52: definitively assigned from the information in your input 52: files. These guessed numbers might deviate from the mass 52: and radius of the atom type. Please check the output 52: files if necessary. Note, that this functionality may 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 52: WARNING: If there are molecules in the input trajectory file 52: that are broken across periodic boundaries, they 52: cannot be made whole (or treated as whole) without 52: you providing a run input file. 52: 52: Reading frame 1 time 1.000 Last frame 1 time 1.000 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed 52: based on residue and atom names, since they could not be 52: definitively assigned from the information in your input 52: files. These guessed numbers might deviate from the mass 52: and radius of the atom type. Please check the output 52: files if necessary. Note, that this functionality may 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 52: Reading frame 0 time 0.000 52: WARNING: If there are molecules in the input trajectory file 52: that are broken across periodic boundaries, they 52: cannot be made whole (or treated as whole) without 52: you providing a run input file. 52: 52: Reading frame 1 time 1.000 Last frame 1 time 1.000 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed 52: based on residue and atom names, since they could not be 52: definitively assigned from the information in your input 52: files. These guessed numbers might deviate from the mass 52: and radius of the atom type. Please check the output 52: files if necessary. Note, that this functionality may 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 52: WARNING: If there are molecules in the input trajectory file 52: that are broken across periodic boundaries, they 52: cannot be made whole (or treated as whole) without 52: you providing a run input file. 52: 52: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 52: Reading frame 1 time 1.000 Last frame 1 time 1.000 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed 52: based on residue and atom names, since they could not be 52: definitively assigned from the information in your input 52: files. These guessed numbers might deviate from the mass 52: and radius of the atom type. Please check the output 52: files if necessary. Note, that this functionality may 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 52: WARNING: If there are molecules in the input trajectory file 52: that are broken across periodic boundaries, they 52: cannot be made whole (or treated as whole) without 52: you providing a run input file. 52: 52: Reading frame 1 time 1.000 Last frame 1 time 1.000 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed 52: based on residue and atom names, since they could not be 52: definitively assigned from the information in your input 52: files. These guessed numbers might deviate from the mass 52: and radius of the atom type. Please check the output 52: files if necessary. Note, that this functionality may 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 52: WARNING: If there are molecules in the input trajectory file 52: that are broken across periodic boundaries, they 52: cannot be made whole (or treated as whole) without 52: you providing a run input file. 52: 52: Reading frame 1 time 1.000 Last frame 1 time 1.000 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed 52: based on residue and atom names, since they could not be 52: definitively assigned from the information in your input 52: files. These guessed numbers might deviate from the mass 52: and radius of the atom type. Please check the output 52: files if necessary. Note, that this functionality may 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) 52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (14 ms total) 52: 52: [----------] Global test environment tear-down 52: [==========] 31 tests from 4 test suites ran. (907 ms total) 52: [ PASSED ] 31 tests. 52/92 Test #52: GmxAnaTest ................................ Passed 0.92 sec test 53 Start 53: GmxPreprocessTests 53: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/gmxpreprocess-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/GmxPreprocessTests.xml" 53: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests 53: Test timeout computed to be: 1920 53: [==========] Running 215 tests from 15 test suites. 53: [----------] Global test environment set-up. 53: [----------] 1 test from ConvertInteractionsTest 53: [ RUN ] ConvertInteractionsTest.DoingNothingWorks 53: [ OK ] ConvertInteractionsTest.DoingNothingWorks (0 ms) 53: [----------] 1 test from ConvertInteractionsTest (0 ms total) 53: 53: [----------] 4 tests from GenconfTest 53: [ RUN ] GenconfTest.nbox_Works 53: [ OK ] GenconfTest.nbox_Works (1 ms) 53: [ RUN ] GenconfTest.nbox_norenumber_Works 53: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 53: [ RUN ] GenconfTest.nbox_dist_Works 53: [ OK ] GenconfTest.nbox_dist_Works (0 ms) 53: [ RUN ] GenconfTest.nbox_rot_Works 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: [ OK ] GenconfTest.nbox_rot_Works (3 ms) 53: [----------] 4 tests from GenconfTest (6 ms total) 53: 53: [----------] 2 tests from GenionTest 53: [ RUN ] GenionTest.HighConcentrationIonPlacement 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_input.mdp]: 53: rlist is equal to rvdw and/or rcoulomb: there is no explicit Verlet 53: buffer. The cluster pair list does have a buffering effect, but choosing 53: a larger rlist might be necessary for good energy conservation. 53: 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_input.mdp]: 53: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 53: < 0 53: 53: 53: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: Generating 1-4 interactions: fudge = 0.5 53: Number of degrees of freedom in T-Coupling group rest is 1308.00 53: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 53: 53: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_input.mdp]: 53: You are using a plain Coulomb cut-off, which might produce artifacts. 53: You might want to consider using PME electrostatics. 53: 53: 53: 53: There were 4 NOTEs 53: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 53: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 53: Group 0 ( System) has 653 elements 53: Group 1 ( Water) has 648 elements 53: Group 2 ( SOL) has 648 elements 53: Group 3 ( non-Water) has 5 elements 53: Group 4 ( Other) has 5 elements 53: Group 5 ( METH) has 5 elements 53: Select a group: Number of (3-atomic) solvent molecules: 216 53: Using random seed 1997. 53: Replacing solvent molecule 56 (atom 168) with NA 53: Replacing solvent molecule 120 (atom 360) with NA 53: Replacing solvent molecule 182 (atom 546) with NA 53: Replacing solvent molecule 71 (atom 213) with NA 53: Replacing solvent molecule 189 (atom 567) with CL 53: Replacing solvent molecule 54 (atom 162) with CL 53: Replacing solvent molecule 155 (atom 465) with CL 53: Replacing solvent molecule 99 (atom 297) with CL 53: 53: Setting the LD random seed to -808459265 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: 53: Generated 331705 of the 331705 1-4 parameter combinations 53: 53: Excluding 2 bonded neighbours molecule type 'SOL' 53: 53: Excluding 3 bonded neighbours molecule type 'methane' 53: 53: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216_with_methane.gro' 53: Analysing residue names: 53: There are: 216 Water residues 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: This run will generate roughly 0 Mb of data 53: Will try to add 4 NA ions and 4 CL ions. 53: Select a continuous group of solvent molecules 53: Selected 1: 'Water' 53: [ OK ] GenionTest.HighConcentrationIonPlacement (317 ms) 53: [ RUN ] GenionTest.NoIonPlacement 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: 53: rlist is equal to rvdw and/or rcoulomb: there is no explicit Verlet 53: buffer. The cluster pair list does have a buffering effect, but choosing 53: a larger rlist might be necessary for good energy conservation. 53: 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: 53: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 53: < 0 53: 53: 53: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: Generating 1-4 interactions: fudge = 0.5 53: Number of degrees of freedom in T-Coupling group rest is 1308.00 53: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 53: 53: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: 53: You are using a plain Coulomb cut-off, which might produce artifacts. 53: You might want to consider using PME electrostatics. 53: 53: 53: 53: There were 4 NOTEs 53: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 53: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 53: No ions to add, will just copy input configuration. 53: Setting the LD random seed to -973078569 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: 53: Generated 331705 of the 331705 1-4 parameter combinations 53: 53: Excluding 2 bonded neighbours molecule type 'SOL' 53: 53: Excluding 3 bonded neighbours molecule type 'methane' 53: 53: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216_with_methane.gro' 53: Analysing residue names: 53: There are: 216 Water residues 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] GenionTest.NoIonPlacement (280 ms) 53: [----------] 2 tests from GenionTest (597 ms total) 53: 53: [----------] 1 test from GenRestrTest 53: [ RUN ] GenRestrTest.SimpleRestraintsGenerated 53: 53: Reading structure file 53: Group 0 ( System) has 156 elements 53: Group 1 ( Protein) has 156 elements 53: Group 2 ( Protein-H) has 75 elements 53: Group 3 ( C-alpha) has 10 elements 53: Group 4 ( Backbone) has 30 elements 53: Group 5 ( MainChain) has 40 elements 53: Group 6 ( MainChain+Cb) has 49 elements 53: Group 7 ( MainChain+H) has 52 elements 53: Group 8 ( SideChain) has 104 elements 53: Group 9 ( SideChain-H) has 35 elements 53: Select a group: Select group to position restrain 53: Selected 3: 'C-alpha' 53: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) 53: [----------] 1 test from GenRestrTest (1 ms total) 53: 53: [----------] 9 tests from PreprocessingAtomTypesTest 53: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate 53: [ OK ] PreprocessingAtomTypesTest.EmptyOnCreate (0 ms) 53: [ RUN ] PreprocessingAtomTypesTest.IndexOutOfRangeInvalid 53: [ OK ] PreprocessingAtomTypesTest.IndexOutOfRangeInvalid (0 ms) 53: [ RUN ] PreprocessingAtomTypesTest.AddTypeWorks 53: [ OK ] PreprocessingAtomTypesTest.AddTypeWorks (0 ms) 53: [ RUN ] PreprocessingAtomTypesTest.AddMultipleTypesWorks 53: [ OK ] PreprocessingAtomTypesTest.AddMultipleTypesWorks (0 ms) 53: [ RUN ] PreprocessingAtomTypesTest.CannotAddDuplicateEntry 53: [ OK ] PreprocessingAtomTypesTest.CannotAddDuplicateEntry (0 ms) 53: [ RUN ] PreprocessingAtomTypesTest.CorrectNameFound 53: [ OK ] PreprocessingAtomTypesTest.CorrectNameFound (0 ms) 53: [ RUN ] PreprocessingAtomTypesTest.WrongNameNotFound 53: [ OK ] PreprocessingAtomTypesTest.WrongNameNotFound (0 ms) 53: [ RUN ] PreprocessingAtomTypesTest.CorrectNameFromTypeNumber 53: [ OK ] PreprocessingAtomTypesTest.CorrectNameFromTypeNumber (0 ms) 53: [ RUN ] PreprocessingAtomTypesTest.NoNameFromIncorrectTypeNumber 53: [ OK ] PreprocessingAtomTypesTest.NoNameFromIncorrectTypeNumber (0 ms) 53: [----------] 9 tests from PreprocessingAtomTypesTest (0 ms total) 53: 53: [----------] 10 tests from PreprocessingBondAtomTypeTest 53: [ RUN ] PreprocessingBondAtomTypeTest.EmptyOnCreate 53: [ OK ] PreprocessingBondAtomTypeTest.EmptyOnCreate (0 ms) 53: [ RUN ] PreprocessingBondAtomTypeTest.IndexOutOfRangeInvalid 53: [ OK ] PreprocessingBondAtomTypeTest.IndexOutOfRangeInvalid (0 ms) 53: [ RUN ] PreprocessingBondAtomTypeTest.AddTypeWorks 53: [ OK ] PreprocessingBondAtomTypeTest.AddTypeWorks (0 ms) 53: [ RUN ] PreprocessingBondAtomTypeTest.AddMultipleTypesWorks 53: [ OK ] PreprocessingBondAtomTypeTest.AddMultipleTypesWorks (0 ms) 53: [ RUN ] PreprocessingBondAtomTypeTest.CannotAddDuplicateEntry 53: [ OK ] PreprocessingBondAtomTypeTest.CannotAddDuplicateEntry (0 ms) 53: [ RUN ] PreprocessingBondAtomTypeTest.ReturnsCorrectIndexOnDuplicateType 53: [ OK ] PreprocessingBondAtomTypeTest.ReturnsCorrectIndexOnDuplicateType (0 ms) 53: [ RUN ] PreprocessingBondAtomTypeTest.CorrectNameFound 53: [ OK ] PreprocessingBondAtomTypeTest.CorrectNameFound (0 ms) 53: [ RUN ] PreprocessingBondAtomTypeTest.WrongNameNotFound 53: [ OK ] PreprocessingBondAtomTypeTest.WrongNameNotFound (0 ms) 53: [ RUN ] PreprocessingBondAtomTypeTest.CorrectNameFromTypeNumber 53: [ OK ] PreprocessingBondAtomTypeTest.CorrectNameFromTypeNumber (0 ms) 53: [ RUN ] PreprocessingBondAtomTypeTest.NoNameFromIncorrectTypeNumber 53: [ OK ] PreprocessingBondAtomTypeTest.NoNameFromIncorrectTypeNumber (0 ms) 53: [----------] 10 tests from PreprocessingBondAtomTypeTest (0 ms total) 53: 53: [----------] 3 tests from GromppDirectiveTest 53: [ RUN ] GromppDirectiveTest.edgeCaseAtomTypeNames 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 53: 53: NOTE 1 [file directives.top, line 59]: 53: In moleculetype 'A' 2 atoms are not bound by a potential or constraint to 53: any other atom in the same moleculetype. Although technically this might 53: not cause issues in a simulation, this often means that the user forgot 53: to add a bond/potential/constraint or put multiple molecules in the same 53: moleculetype definition by mistake. Run with -v to get information for 53: each atom. 53: 53: Number of degrees of freedom in T-Coupling group rest is 9.00 53: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.mdp]: 53: NVE simulation: will use the initial temperature of 300.000 K for 53: determining the Verlet buffer size 53: 53: 53: There were 2 NOTEs 53: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 53: Setting the LD random seed to 528474067 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: 53: Generated 10 of the 10 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to 29358045 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 53: 53: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 53: 53: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 53: 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (3 ms) 53: [ RUN ] GromppDirectiveTest.NoteOnDihedralNotSumToZero 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 53: 53: NOTE 1 [file directives.top, line 59]: 53: 1 dihedrals with function type 3 (Ryckaert-Bellemans or Fourier) have 53: coefficients that do not sum to zero. This does not affect the simulation 53: and can be ignored, unless you are comparing potential energy values with 53: other force field ports and/or MD software. 53: First such dihedral in molecule A, involving atoms 0 2 1 3 53: 53: 53: NOTE 2 [file directives.top, line 59]: 53: In moleculetype 'A' 2 atoms are not bound by a potential or constraint to 53: any other atom in the same moleculetype. Although technically this might 53: not cause issues in a simulation, this often means that the user forgot 53: to add a bond/potential/constraint or put multiple molecules in the same 53: moleculetype definition by mistake. Run with -v to get information for 53: each atom. 53: 53: Number of degrees of freedom in T-Coupling group rest is 9.00 53: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 53: 53: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_NoteOnDihedralNotSumToZero_directives.mdp]: 53: NVE simulation: will use the initial temperature of 300.000 K for 53: determining the Verlet buffer size 53: 53: 53: There were 3 NOTEs 53: Setting the LD random seed to -1090536130 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: 53: Generated 10 of the 10 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -402752017 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 53: 53: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 53: 53: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 53: 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (3 ms) 53: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy 53: Setting the LD random seed to -675561985 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: 53: Generated 10 of the 10 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -18890966 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 53: 53: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 53: 53: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 53: 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (7 ms) 53: [----------] 3 tests from GromppDirectiveTest (14 ms total) 53: 53: [----------] 6 tests from InsertMoleculesTest 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration 53: Reading solute configuration 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Using random seed 1997 53: Try 1 success (now 8 atoms)! 53: 53: Added 1 molecules (out of 1 requested) 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 53: 53: Output configuration contains 8 atoms in 4 residues 53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (1 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Using random seed 1997 53: Try 1 success (now 2 atoms)! 53: Try 2 success (now 4 atoms)! 53: Try 3 success (now 6 atoms)! 53: Try 4 success (now 8 atoms)! 53: Try 5 success (now 10 atoms)! 53: 53: Added 5 molecules (out of 5 requested) 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 53: 53: Output configuration contains 10 atoms in 10 residues 53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (1 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Using random seed 1997 53: Try 1 success (now 2 atoms)! 53: Try 2 success (now 4 atoms)! 53: Try 3 success (now 6 atoms)! 53: Try 4 success (now 8 atoms)! 53: Try 5 success (now 10 atoms)! 53: 53: Added 5 molecules (out of 5 requested) 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBoxConcentration_out.gro 53: 53: Output configuration contains 10 atoms in 10 residues 53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration (1 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 53: Reading solute configuration 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Using random seed 1997 53: Try 1 success (now 8 atoms)! 53: Try 2 success (now 10 atoms)! 53: 53: Added 2 molecules (out of 2 requested) 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 53: 53: Output configuration contains 10 atoms in 4 residues 53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (1 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 53: Reading solute configuration 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Using random seed 1997 53: Try 1 success (now 650 atoms)! 53: Try 2 success (now 652 atoms)! 53: Try 3 success (now 654 atoms)! 53: Try 4 success (now 656 atoms)! 53: 53: Added 4 molecules (out of 4 requested) 53: Replaced 8 residues (24 atoms) 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 53: 53: Output configuration contains 632 atoms in 212 residues 53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (3 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Using random seed 1997 53: Read 4 positions from file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_5.dat 53: 53: Try 1 success (now 2 atoms)! 53: Try 2 success (now 4 atoms)! 53: Try 3 Try 4 Try 5 Try 6 Try 7 Try 8 Try 9 Try 10 Try 11 Try 12 skipped position (0.990, 2.010, 3.000) 53: Try 13 success (now 6 atoms)! 53: 53: Added 3 molecules (out of 4 requested) 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 53: 53: Output configuration contains 6 atoms in 3 residues 53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) 53: [----------] 6 tests from InsertMoleculesTest (9 ms total) 53: 53: [----------] 3 tests from MassRepartitioning 53: [ RUN ] MassRepartitioning.ValidCaseWorks 53: The smallest mass in the system is 2, setting the minimum mass to 6 53: [ OK ] MassRepartitioning.ValidCaseWorks (0 ms) 53: [ RUN ] MassRepartitioning.UnboundGivesWarning 53: 53: WARNING 1 [file unknown]: 53: The are 1 atoms that have a mass below the mass repartitioning limit but 53: are not bound. These masses cannot be repartitioned. 53: 53: The smallest mass in the system is 2, setting the minimum mass to 6 53: [ OK ] MassRepartitioning.UnboundGivesWarning (0 ms) 53: [ RUN ] MassRepartitioning.LightPartnerGivesError 53: 53: ERROR 1 [file unknown]: 53: Light atoms are bound to at least one atom that has a too low mass for 53: repartitioning 53: 53: The smallest mass in the system is 2, setting the minimum mass to 6 53: [ OK ] MassRepartitioning.LightPartnerGivesError (0 ms) 53: [----------] 3 tests from MassRepartitioning (0 ms total) 53: 53: [----------] 35 tests from GetIrTest 53: [ RUN ] GetIrTest.HandlesDifferentKindsOfMdpLines 53: Ignoring obsolete mdp entry 'title' 53: Replacing old mdp entry 'xtc_grps' by 'compressed-x-grps' 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_HandlesDifferentKindsOfMdpLines_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (2 ms) 53: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals 53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (4 ms) 53: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) 53: [ RUN ] GetIrTest.RejectsValueWithoutKey 53: [ OK ] GetIrTest.RejectsValueWithoutKey (3 ms) 53: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue 53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (4 ms) 53: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (1 ms) 53: [ RUN ] GetIrTest.AcceptsEmptyLines 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.AcceptsEmptyLines (1 ms) 53: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: 53: With MTS, nstcalcenergy = 5 should be a multiple of mts-factor = 2 53: 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.MtsCheckNstcalcenergy (1 ms) 53: [ RUN ] GetIrTest.MtsCheckNstenergy 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: 53: With MTS, nstenergy = 5 should be a multiple of mts-factor = 2 53: 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: 53: Setting nstcalcenergy (100) equal to nstenergy (5) 53: 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.MtsCheckNstenergy (1 ms) 53: [ RUN ] GetIrTest.MtsCheckNstpcouple 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: 53: Pressure coupling incorrect number of values (I need exactly 1) 53: 53: 53: ERROR 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: 53: Pressure coupling incorrect number of values (I need exactly 1) 53: 53: 53: ERROR 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp]: 53: With multiple time stepping, nstpcouple should be a multiple of 53: mts-factor 53: 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: 53: ERROR 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp]: 53: The Berendsen barostat does not generate any strictly correct ensemble, 53: and should not be used for new production simulations (in our opinion). 53: We recommend using the C-rescale barostat instead. 53: 53: 53: ERROR 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp]: 53: compressibility must be > 0 when using pressure coupling Berendsen 53: 53: 53: [ OK ] GetIrTest.MtsCheckNstpcouple (6 ms) 53: [ RUN ] GetIrTest.MtsCheckNstdhdl 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: 53: With MTS, nstdhdl = 5 should be a multiple of mts-factor = 2 53: 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: 53: Setting nstcalcenergy (100) equal to nstdhdl (5) 53: 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: 53: ERROR 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: 53: Lambda state must be set, either with init-lambda-state or with 53: init-lambda 53: 53: [ OK ] GetIrTest.MtsCheckNstdhdl (1 ms) 53: [ RUN ] GetIrTest.MtsCheckSDNotSupported 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckSDNotSupported_input.mdp]: 53: Multiple time stepping is only supported with integrator md 53: 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckSDNotSupported_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.MtsCheckSDNotSupported (1 ms) 53: [ RUN ] GetIrTest.AcceptsElectricField 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricField_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.AcceptsElectricField (2 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (2 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (3 ms) 53: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys 53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (3 ms) 53: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (3 ms) 53: [ RUN ] GetIrTest.RejectsImplicitSolventYes 53: [ OK ] GetIrTest.RejectsImplicitSolventYes (4 ms) 53: [ RUN ] GetIrTest.AcceptsMimic 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.AcceptsMimic (2 ms) 53: [ RUN ] GetIrTest.AcceptsTransformationCoord 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: 53: pull-coord2 has a non-zero force constant and is also referenced in 53: pull-coord1-expression. Make sure that this is intended. In most use 53: cases, the pull coordinates referenced by a transformation coordinate 53: should have their force constant set to zero. 53: 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.AcceptsTransformationCoord (1 ms) 53: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: 53: pull-coord1 cannot have type 'constraint' and geometry 'transformation' 53: 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (1 ms) 53: [ RUN ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp, line 10]: 53: pull-coord2 can not use pull-coord1 in the transformation since this is a 53: constraint 53: 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (2 ms) 53: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: 53: pull-coord1-dx cannot be set to zero for pull coordinate of geometry 53: 'transformation' 53: 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (1 ms) 53: [ RUN ] GetIrTest.MissingTransformationCoordExpression 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]: 53: pull-coord1-expression not set for pull coordinate of geometry 53: 'transformation' 53: 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: 53: [ OK ] GetIrTest.MissingTransformationCoordExpression (2 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep 53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (2 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (3 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep 53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: 53: With init-lambda = 0 and delta_lambda = 1e-05 and no explicit input, 53: coul-lambdas and vdw-lambdas will be greater than 1 after step 100000 of 53: in total 100001 steps. This is not compatible with using soft-core 53: potentials. 53: 53: 53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: 53: With init-lambda = 1 and delta_lambda = -1e-05, the lambda components 53: won't change anymore after step 100000 until the end of the simulation 53: after 100001 steps. 53: 53: 53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta_input.mdp]: 53: With init-lambda = 1 and delta_lambda = -1e-05, the lambda components 53: won't change anymore after step 100000 until the end of the simulation 53: after 100001 steps. 53: 53: 53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]: 53: With init-lambda-state = 0 and delta_lambda = 1e-05, the lambda 53: components won't change anymore after step 100000 until the end of the 53: simulation after 100001 steps. 53: 53: 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: 53: With init-lambda-state = 2 and delta_lambda = -1e-05, the lambda 53: components won't change anymore after step 100000 until the end of the 53: simulation after 100001 steps. 53: 53: 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) 53: [----------] 35 tests from GetIrTest (82 ms total) 53: 53: [----------] 6 tests from SolvateTest 53: [ RUN ] SolvateTest.cs_box_Works 53: Reading solvent configuration 53: 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Generating solvent configuration 53: Will generate new solvent configuration of 1x1x1 boxes 53: Solvent box contains 270 atoms in 90 residues 53: Removed 129 solvent atoms due to solvent-solvent overlap 53: Sorting configuration 53: Found 1 molecule type: 53: SOL ( 3 atoms): 47 residues 53: Generated solvent containing 141 atoms in 47 residues 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_box_Works_out.gro 53: 53: Output configuration contains 141 atoms in 47 residues 53: Volume : 1.331 (nm^3) 53: Density : 1056.36 (g/l) 53: Number of solvent molecules: 47 53: 53: [ OK ] SolvateTest.cs_box_Works (3 ms) 53: [ RUN ] SolvateTest.cs_cp_Works 53: Reading solute configuration 53: Reading solvent configuration 53: 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Generating solvent configuration 53: Will generate new solvent configuration of 2x2x2 boxes 53: Solvent box contains 3660 atoms in 1220 residues 53: Removed 987 solvent atoms due to solvent-solvent overlap 53: Removed 15 solvent atoms due to solute-solvent overlap 53: Sorting configuration 53: Found 1 molecule type: 53: SOL ( 3 atoms): 886 residues 53: Generated solvent containing 2658 atoms in 886 residues 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_Works_out.gro 53: 53: Output configuration contains 2664 atoms in 888 residues 53: Volume : 27.2709 (nm^3) 53: Density : 974.777 (g/l) 53: Number of solvent molecules: 886 53: 53: [ OK ] SolvateTest.cs_cp_Works (13 ms) 53: [ RUN ] SolvateTest.cs_cp_p_Works 53: Reading solute configuration 53: Reading solvent configuration 53: 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Generating solvent configuration 53: Will generate new solvent configuration of 2x2x2 boxes 53: Solvent box contains 3660 atoms in 1220 residues 53: Removed 987 solvent atoms due to solvent-solvent overlap 53: Removed 15 solvent atoms due to solute-solvent overlap 53: Sorting configuration 53: Found 1 molecule type: 53: SOL ( 3 atoms): 886 residues 53: Generated solvent containing 2658 atoms in 886 residues 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_out.gro 53: 53: Output configuration contains 2664 atoms in 888 residues 53: Volume : 27.2709 (nm^3) 53: Density : 974.777 (g/l) 53: Number of solvent molecules: 886 53: 53: Processing topology 53: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) 53: [ OK ] SolvateTest.cs_cp_p_Works (288 ms) 53: [ RUN ] SolvateTest.shell_Works 53: Reading solute configuration 53: Reading solvent configuration 53: 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Generating solvent configuration 53: Will generate new solvent configuration of 2x2x2 boxes 53: Solvent box contains 3660 atoms in 1220 residues 53: Removed 987 solvent atoms due to solvent-solvent overlap 53: Removed 1902 solvent atoms more than 1.000000 nm from solute. 53: Removed 15 solvent atoms due to solute-solvent overlap 53: Sorting configuration 53: Found 1 molecule type: 53: SOL ( 3 atoms): 252 residues 53: Generated solvent containing 756 atoms in 252 residues 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_shell_Works_out.gro 53: 53: Output configuration contains 762 atoms in 254 residues 53: Volume : 27.2709 (nm^3) 53: Density : 279.3 (g/l) 53: Number of solvent molecules: 252 53: 53: [ OK ] SolvateTest.shell_Works (8 ms) 53: [ RUN ] SolvateTest.update_Topology_Works 53: Reading solute configuration 53: Reading solvent configuration 53: 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Generating solvent configuration 53: Will generate new solvent configuration of 3x3x3 boxes 53: Solvent box contains 14952 atoms in 4984 residues 53: Removed 2787 solvent atoms due to solvent-solvent overlap 53: Removed 30 solvent atoms due to solute-solvent overlap 53: Sorting configuration 53: Found 2 different molecule types: 53: HOH ( 3 atoms): 1876 residues 53: SOL ( 3 atoms): 2169 residues 53: Generated solvent containing 0 atoms in 0 residues 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_out.gro 53: 53: Output configuration contains 12141 atoms in 4047 residues 53: Volume : 125 (nm^3) 53: Density : 968.963 (g/l) 53: Number of solvent molecules: 4045 53: 53: Processing topology 53: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 53: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 53: [ OK ] SolvateTest.update_Topology_Works (50 ms) 53: [ RUN ] SolvateTest.cs_pdb_big_box_Works 53: Reading solvent configuration 53: 53: Initialising inter-atomic distances... 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed 53: based on residue and atom names, since they could not be 53: definitively assigned from the information in your input 53: files. These guessed numbers might deviate from the mass 53: and radius of the atom type. Please check the output 53: files if necessary. Note, that this functionality may 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: 53: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 53: from the source below. This means the results may be different 53: compared to previous GROMACS versions. 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 53: A. Bondi 53: van der Waals Volumes and Radii 53: J. Phys. Chem. (1964) 53: DOI: 10.1021/j100785a001 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Generating solvent configuration 53: Will generate new solvent configuration of 2x2x2 boxes 53: Solvent box contains 1218 atoms in 406 residues 53: Removed 555 solvent atoms due to solvent-solvent overlap 53: Sorting configuration 53: Found 1 molecule type: 53: SOL ( 3 atoms): 221 residues 53: Generated solvent containing 663 atoms in 221 residues 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_pdb_big_box_Works_out.gro 53: 53: Output configuration contains 663 atoms in 221 residues 53: Volume : 8 (nm^3) 53: Density : 826.409 (g/l) 53: Number of solvent molecules: 221 53: 53: [ OK ] SolvateTest.cs_pdb_big_box_Works (5 ms) 53: [----------] 6 tests from SolvateTest (370 ms total) 53: 53: [----------] 1 test from TopDirTests 53: [ RUN ] TopDirTests.NamesArrayHasCorrectSize 53: [ OK ] TopDirTests.NamesArrayHasCorrectSize (0 ms) 53: [----------] 1 test from TopDirTests (0 ms total) 53: 53: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Bond 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Bond (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/G96Bond 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/G96Bond (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Morse 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Morse (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Cubic_Bonds 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Cubic_Bonds (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Connect_Bonds 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Connect_Bonds (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Harmonic_Pot_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Harmonic_Pot_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/FENE_Bonds 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/FENE_Bonds (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Bonds 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Bonds (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Bonds_NC 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Bonds_NC (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Restraint_Pot_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Restraint_Pot_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Angle 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Angle (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/G96Angle 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/G96Angle (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Restr__Angles 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Restr__Angles (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Lin__Angle 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Lin__Angle (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Bond_Cross 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Bond_Cross (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/BA_Cross 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/BA_Cross (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/U_B 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/U_B (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Quartic_Angles 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Quartic_Angles (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Angles 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Angles (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Proper_Dih_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Proper_Dih_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Ryckaert_Bell_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Ryckaert_Bell_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Restr__Dih_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Restr__Dih_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/CBT_Dih_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/CBT_Dih_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Fourier_Dih_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Fourier_Dih_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Improper_Dih_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Improper_Dih_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Per__Imp__Dih_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Per__Imp__Dih_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Dih_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Dih_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/CMAP_Dih_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/CMAP_Dih_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_3_Pol_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_3_Pol_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_4_Pol_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_4_Pol_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_Polariz_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_Polariz_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Nonpolar_Sol_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Nonpolar_Sol_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ_14 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ_14 (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coulomb_14 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coulomb_14 (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJC_14_q 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJC_14_q (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJC_Pairs_NB 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJC_Pairs_NB (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ__SR_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ__SR_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Buck_ham__SR_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Buck_ham__SR_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/B_ham 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/B_ham (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Disper__corr_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Disper__corr_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coulomb__SR_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coulomb__SR_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coul 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coul (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/RF_excl_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/RF_excl_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coul__recip_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coul__recip_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ_recip_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ_recip_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/DPD 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/DPD (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Polarization 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Polarization (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Water_Pol_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Water_Pol_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Thole_Pol_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Thole_Pol_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Anharm__Pol_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Anharm__Pol_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Position_Rest_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Position_Rest_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Flat_b__P_R_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Flat_b__P_R_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dis__Rest_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dis__Rest_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/D_R_Viol___nm_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/D_R_Viol___nm_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Orient__Rest_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Orient__Rest_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Ori__R__RMSD 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Ori__R__RMSD (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Angle_Rest_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Angle_Rest_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Angle_Rest__Z 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Angle_Rest__Z (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dih__Rest_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dih__Rest_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dih__Rest__Vi_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dih__Rest__Vi_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Constraint 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Constraint (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Constr__No_Co_ 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Constr__No_Co_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Settle 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Settle (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_1 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_1 (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_2 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_2 (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virt__site_2fd 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virt__site_2fd (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_3 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_3 (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virt__site_3fd 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virt__site_3fd (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__site_3fad 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__site_3fad (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__site_3out 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__site_3out (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virt__site_4fd 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virt__site_4fd (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__site_4fdn 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__site_4fdn (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_N 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_N (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/COM_Pull_En_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/COM_Pull_En_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dens__fitting 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dens__fitting (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Quantum_En_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Quantum_En_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/NN_Potential 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/NN_Potential (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Potential 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Potential (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Kinetic_En_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Kinetic_En_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Total_Energy 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Total_Energy (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Conserved_En_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Conserved_En_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Temperature 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Temperature (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__Temp_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__Temp_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Pres__DC 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Pres__DC (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Pressure 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Pressure (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dH_dl_constr_ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dH_dl_constr_ (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVremain_dl 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVremain_dl (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dEkin_dl 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dEkin_dl (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVcoul_dl 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVcoul_dl (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVvdw_dl 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVvdw_dl (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl (0 ms) 53: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (2 ms total) 53: 53: [----------] 16 tests from CorrectVelocity/MaxwellTest 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/1 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/2 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/3 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/4 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/5 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/6 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/7 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/8 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/9 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/10 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/10 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/11 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/12 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/13 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/14 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) 53: [----------] 16 tests from CorrectVelocity/MaxwellTest (10 ms total) 53: 53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 53: Setting the LD random seed to 2078244729 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (50 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 53: Setting the LD random seed to 2130575283 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (11 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 53: 53: NOTE 1 [file directives-cmap.top, line 114]: 53: In moleculetype 'A' 5 atoms are not bound by a potential or constraint to 53: any other atom in the same moleculetype. Although technically this might 53: not cause issues in a simulation, this often means that the user forgot 53: to add a bond/potential/constraint or put multiple molecules in the same 53: moleculetype definition by mistake. Run with -v to get information for 53: each atom. 53: 53: Number of degrees of freedom in T-Coupling group rest is 12.00 53: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/CMAPDefinesAndErrors_GromppDirectiveTest_AcceptValidAndErrorOnInvalidCMAP_2_directives-cmap.mdp]: 53: NVE simulation: will use the initial temperature of 300.000 K for 53: determining the Verlet buffer size 53: 53: 53: There were 2 NOTEs 53: Setting the LD random seed to 1604054998 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -613574177 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 53: 53: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 53: 53: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 53: 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 53: 53: NOTE 1 [file directives-cmap.top, line 114]: 53: In moleculetype 'A' 5 atoms are not bound by a potential or constraint to 53: any other atom in the same moleculetype. Although technically this might 53: not cause issues in a simulation, this often means that the user forgot 53: to add a bond/potential/constraint or put multiple molecules in the same 53: moleculetype definition by mistake. Run with -v to get information for 53: each atom. 53: 53: Number of degrees of freedom in T-Coupling group rest is 12.00 53: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/CMAPDefinesAndErrors_GromppDirectiveTest_AcceptValidAndErrorOnInvalidCMAP_3_directives-cmap.mdp]: 53: NVE simulation: will use the initial temperature of 300.000 K for 53: determining the Verlet buffer size 53: 53: 53: There were 2 NOTEs 53: Setting the LD random seed to -539296061 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to 630632443 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 53: 53: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 53: 53: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 53: 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (3 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 53: 53: NOTE 1 [file directives-cmap.top, line 114]: 53: In moleculetype 'A' 5 atoms are not bound by a potential or constraint to 53: any other atom in the same moleculetype. Although technically this might 53: not cause issues in a simulation, this often means that the user forgot 53: to add a bond/potential/constraint or put multiple molecules in the same 53: moleculetype definition by mistake. Run with -v to get information for 53: each atom. 53: 53: Number of degrees of freedom in T-Coupling group rest is 12.00 53: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/CMAPDefinesAndErrors_GromppDirectiveTest_AcceptValidAndErrorOnInvalidCMAP_4_directives-cmap.mdp]: 53: NVE simulation: will use the initial temperature of 300.000 K for 53: determining the Verlet buffer size 53: 53: 53: There were 2 NOTEs 53: Setting the LD random seed to -605046098 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to 2004802559 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 53: 53: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 53: 53: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 53: 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (3 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 53: 53: NOTE 1 [file directives-cmap.top, line 114]: 53: In moleculetype 'A' 5 atoms are not bound by a potential or constraint to 53: any other atom in the same moleculetype. Although technically this might 53: not cause issues in a simulation, this often means that the user forgot 53: to add a bond/potential/constraint or put multiple molecules in the same 53: moleculetype definition by mistake. Run with -v to get information for 53: each atom. 53: 53: Number of degrees of freedom in T-Coupling group rest is 12.00 53: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/CMAPDefinesAndErrors_GromppDirectiveTest_AcceptValidAndErrorOnInvalidCMAP_5_directives-cmap.mdp]: 53: NVE simulation: will use the initial temperature of 300.000 K for 53: determining the Verlet buffer size 53: 53: 53: There were 2 NOTEs 53: Setting the LD random seed to -1480611093 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to 1945038847 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 53: 53: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 53: 53: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 53: 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (3 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 53: Setting the LD random seed to 2130567127 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 53: Setting the LD random seed to -742392227 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -1810 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 53: Setting the LD random seed to -177209377 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 53: Setting the LD random seed to -16801809 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -81273952 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 53: Setting the LD random seed to -1233683465 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to 735042539 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 53: Setting the LD random seed to -1140850825 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -1091043911 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 53: Setting the LD random seed to -32969077 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to 1610350523 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 53: Setting the LD random seed to -294014978 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to 2138919323 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 53: Setting the LD random seed to -1612760075 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to 2008012723 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (22 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 53: Setting the LD random seed to 1337917405 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -1111605316 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 53: 53: NOTE 1 [file directives-cmap.top, line 114]: 53: In moleculetype 'A' 5 atoms are not bound by a potential or constraint to 53: any other atom in the same moleculetype. Although technically this might 53: not cause issues in a simulation, this often means that the user forgot 53: to add a bond/potential/constraint or put multiple molecules in the same 53: moleculetype definition by mistake. Run with -v to get information for 53: each atom. 53: 53: Number of degrees of freedom in T-Coupling group rest is 12.00 53: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/CMAPDefinesAndErrors_GromppDirectiveTest_AcceptValidAndErrorOnInvalidCMAP_16_directives-cmap.mdp]: 53: NVE simulation: will use the initial temperature of 300.000 K for 53: determining the Verlet buffer size 53: 53: 53: There were 2 NOTEs 53: Setting the LD random seed to -100664325 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -873781633 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 53: 53: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 53: 53: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 53: 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (14 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 53: 53: NOTE 1 [file directives-cmap.top, line 114]: 53: In moleculetype 'A' 5 atoms are not bound by a potential or constraint to 53: any other atom in the same moleculetype. Although technically this might 53: not cause issues in a simulation, this often means that the user forgot 53: to add a bond/potential/constraint or put multiple molecules in the same 53: moleculetype definition by mistake. Run with -v to get information for 53: each atom. 53: 53: Number of degrees of freedom in T-Coupling group rest is 12.00 53: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/CMAPDefinesAndErrors_GromppDirectiveTest_AcceptValidAndErrorOnInvalidCMAP_17_directives-cmap.mdp]: 53: NVE simulation: will use the initial temperature of 300.000 K for 53: determining the Verlet buffer size 53: 53: 53: There were 2 NOTEs 53: Setting the LD random seed to -1090605314 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -270410 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 53: 53: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 53: 53: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 53: 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 53: Setting the LD random seed to -1492422923 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 53: Setting the LD random seed to 695910137 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -50365799 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 53: 53: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 53: 53: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 53: 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 53: Setting the LD random seed to -39911441 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 53: 53: NOTE 1 [file directives-cmap.top, line 114]: 53: In moleculetype 'A' 5 atoms are not bound by a potential or constraint to 53: any other atom in the same moleculetype. Although technically this might 53: not cause issues in a simulation, this often means that the user forgot 53: to add a bond/potential/constraint or put multiple molecules in the same 53: moleculetype definition by mistake. Run with -v to get information for 53: each atom. 53: 53: Number of degrees of freedom in T-Coupling group rest is 12.00 53: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 53: 53: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/CMAPDefinesAndErrors_GromppDirectiveTest_AcceptValidAndErrorOnInvalidCMAP_21_directives-cmap.mdp]: 53: NVE simulation: will use the initial temperature of 300.000 K for 53: determining the Verlet buffer size 53: 53: 53: There were 2 NOTEs 53: Setting the LD random seed to -1114723 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: 53: Setting gen_seed to -17016900 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: 53: There are: 1 Other residues 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 53: 53: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 53: 53: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 53: 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (3 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 53: Setting the LD random seed to -1073873541 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (7 ms) 53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (206 ms total) 53: 53: [----------] Global test environment tear-down 53: [==========] 215 tests from 15 test suites ran. (1301 ms total) 53: [ PASSED ] 175 tests. 53: [ SKIPPED ] 40 tests, listed below: 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_3_Pol_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_4_Pol_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_Polariz_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Nonpolar_Sol_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coulomb_14 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ__SR_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Buck_ham__SR_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/B_ham 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Disper__corr_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coulomb__SR_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coul 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/RF_excl_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coul__recip_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ_recip_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/DPD 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/D_R_Viol___nm_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Ori__R__RMSD 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dih__Rest__Vi_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/COM_Pull_En_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dens__fitting 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Quantum_En_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/NN_Potential 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Potential 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Kinetic_En_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Total_Energy 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Conserved_En_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Temperature 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__Temp_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Pres__DC 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Pressure 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dH_dl_constr_ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVremain_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dEkin_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVcoul_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVvdw_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl 53/92 Test #53: GmxPreprocessTests ........................ Passed 1.32 sec test 54 Start 54: Pdb2gmx1Test 54: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/pdb2gmx1-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/Pdb2gmx1Test.xml" 54: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests 54: Test timeout computed to be: 1920 54: [==========] Running 30 tests from 1 test suite. 54: [----------] Global test environment set-up. 54: [----------] 30 tests from Oplsaa/Pdb2gmxTest 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 25 donors and 23 acceptors were found. 54: There are 41 hydrogen bonds 54: Will use HISE for residue 8 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS3 HIS8 54: SG9 NE251 54: HIS8 NE251 1.055 54: MET12 SD83 0.763 0.990 54: Before cleaning: 653 pairs 54: Before cleaning: 663 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 54: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 128 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (128 atoms, 16 residues) 54: 54: Identified residue ALA2 as a starting terminus. 54: 54: Identified residue SER17 as a ending terminus. 54: Start terminus ALA-2: NH3+ 54: End terminus SER-17: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 252 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 254, now 254 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 663 dihedrals, 51 impropers, 457 angles 54: 650 pairs, 254 bonds and 0 virtual sites 54: 54: Total mass 1846.112 a.m.u. 54: 54: Total charge 0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 54: 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 30 donors and 22 acceptors were found. 54: There are 36 hydrogen bonds 54: Will use HISE for residue 29 54: Will use HISE for residue 32 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS27 HIS29 54: SG90 NE2111 54: HIS29 NE2111 0.987 54: HIS32 NE2135 1.590 1.155 54: Before cleaning: 748 pairs 54: Before cleaning: 778 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 54: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 149 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (149 atoms, 16 residues) 54: 54: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue THR18 as a starting terminus. 54: 54: Identified residue PHE33 as a ending terminus. 54: Start terminus THR-18: NH3+ 54: End terminus PHE-33: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 281 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 290, now 290 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 778 dihedrals, 72 impropers, 516 angles 54: 736 pairs, 290 bonds and 0 virtual sites 54: 54: Total mass 2088.357 a.m.u. 54: 54: Total charge 1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 54: 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 22 acceptors were found. 54: There are 26 hydrogen bonds 54: Will use HISE for residue 45 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS45 54: NE295 54: MET46 SD102 1.078 54: Before cleaning: 676 pairs 54: Before cleaning: 696 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 54: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 132 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (132 atoms, 16 residues) 54: 54: Identified residue ALA34 as a starting terminus. 54: 54: Identified residue ALA49 as a ending terminus. 54: Start terminus ALA-34: NH3+ 54: End terminus ALA-49: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 255 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 261, now 261 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 696 dihedrals, 56 impropers, 472 angles 54: 667 pairs, 261 bonds and 0 virtual sites 54: 54: Total mass 1861.128 a.m.u. 54: 54: Total charge -1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 54: 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 21 acceptors were found. 54: There are 30 hydrogen bonds 54: Will use HISE for residue 60 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS60 54: NE285 54: CYS62 SG98 0.803 54: Before cleaning: 603 pairs 54: Before cleaning: 618 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 54: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 117 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (117 atoms, 16 residues) 54: 54: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue LYS50 as a starting terminus. 54: 54: Identified residue PRO65 as a ending terminus. 54: Start terminus LYS-50: NH3+ 54: End terminus PRO-65: PRO-COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 228 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 232, now 232 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 618 dihedrals, 48 impropers, 419 angles 54: 597 pairs, 232 bonds and 0 virtual sites 54: 54: Total mass 1662.883 a.m.u. 54: 54: Total charge 0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 54: 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 89 donors and 98 acceptors were found. 54: There are 129 hydrogen bonds 54: Will use HISE for residue 31 54: Will use HISE for residue 51 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS25 HIS31 HIS51 54: SG14 NE264 NE2226 54: HIS31 NE264 1.921 54: HIS51 NE2226 1.498 2.650 54: CYS80 SG477 0.207 1.984 1.570 54: Linking CYS-25 SG-14 and CYS-80 SG-477... 54: Before cleaning: 2499 pairs 54: Before cleaning: 2524 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 54: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 54: 54: chain #res #atoms 54: 54: 1 'A' 58 488 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 'A' (488 atoms, 58 residues) 54: 54: Identified residue ASN24 as a starting terminus. 54: 54: Identified residue ARG81 as a ending terminus. 54: Start terminus ASN-24: NH3+ 54: End terminus ARG-81: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 58 residues with 936 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 951, now 951 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 2524 dihedrals, 208 impropers, 1704 angles 54: 2469 pairs, 951 bonds and 0 virtual sites 54: 54: Total mass 6908.578 a.m.u. 54: 54: Total charge -6.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 54: 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 25 donors and 23 acceptors were found. 54: There are 41 hydrogen bonds 54: Will use HISE for residue 8 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS3 HIS8 54: SG9 NE251 54: HIS8 NE251 1.055 54: MET12 SD83 0.763 0.990 54: Marked 124 virtual sites 54: Added 16 dummy masses 54: Added 26 new constraints 54: Before cleaning: 653 pairs 54: Before cleaning: 663 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 54: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 128 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (128 atoms, 16 residues) 54: 54: Identified residue ALA2 as a starting terminus. 54: 54: Identified residue SER17 as a ending terminus. 54: Start terminus ALA-2: NH3+ 54: End terminus SER-17: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 252 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 254, now 254 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 663 dihedrals, 51 impropers, 457 angles 54: 650 pairs, 254 bonds and 130 virtual sites 54: 54: Total mass 1846.112 a.m.u. 54: 54: Total charge 0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 54: 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 30 donors and 22 acceptors were found. 54: There are 36 hydrogen bonds 54: Will use HISE for residue 29 54: Will use HISE for residue 32 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS27 HIS29 54: SG90 NE2111 54: HIS29 NE2111 0.987 54: HIS32 NE2135 1.590 1.155 54: Marked 132 virtual sites 54: Added 10 dummy masses 54: Added 19 new constraints 54: Before cleaning: 748 pairs 54: Before cleaning: 778 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 54: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 149 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (149 atoms, 16 residues) 54: 54: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue THR18 as a starting terminus. 54: 54: Identified residue PHE33 as a ending terminus. 54: Start terminus THR-18: NH3+ 54: End terminus PHE-33: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 281 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 290, now 290 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 778 dihedrals, 72 impropers, 516 angles 54: 736 pairs, 290 bonds and 133 virtual sites 54: 54: Total mass 2088.357 a.m.u. 54: 54: Total charge 1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 54: 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 22 acceptors were found. 54: There are 26 hydrogen bonds 54: Will use HISE for residue 45 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS45 54: NE295 54: MET46 SD102 1.078 54: Marked 123 virtual sites 54: Added 22 dummy masses 54: Added 35 new constraints 54: Before cleaning: 676 pairs 54: Before cleaning: 696 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 54: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 132 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (132 atoms, 16 residues) 54: 54: Identified residue ALA34 as a starting terminus. 54: 54: Identified residue ALA49 as a ending terminus. 54: Start terminus ALA-34: NH3+ 54: End terminus ALA-49: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 255 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 261, now 261 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 696 dihedrals, 56 impropers, 472 angles 54: 667 pairs, 261 bonds and 132 virtual sites 54: 54: Total mass 1861.128 a.m.u. 54: 54: Total charge -1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 54: 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 21 acceptors were found. 54: There are 30 hydrogen bonds 54: Will use HISE for residue 60 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS60 54: NE285 54: CYS62 SG98 0.803 54: Marked 111 virtual sites 54: Added 18 dummy masses 54: Added 31 new constraints 54: Before cleaning: 603 pairs 54: Before cleaning: 618 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 54: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 117 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (117 atoms, 16 residues) 54: 54: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue LYS50 as a starting terminus. 54: 54: Identified residue PRO65 as a ending terminus. 54: Start terminus LYS-50: NH3+ 54: End terminus PRO-65: PRO-COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 228 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 232, now 232 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 618 dihedrals, 48 impropers, 419 angles 54: 597 pairs, 232 bonds and 116 virtual sites 54: 54: Total mass 1662.883 a.m.u. 54: 54: Total charge 0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 54: 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 89 donors and 98 acceptors were found. 54: There are 129 hydrogen bonds 54: Will use HISE for residue 31 54: Will use HISE for residue 51 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS25 HIS31 HIS51 54: SG14 NE264 NE2226 54: HIS31 NE264 1.921 54: HIS51 NE2226 1.498 2.650 54: CYS80 SG477 0.207 1.984 1.570 54: Linking CYS-25 SG-14 and CYS-80 SG-477... 54: Marked 447 virtual sites 54: Added 58 dummy masses 54: Added 101 new constraints 54: Before cleaning: 2499 pairs 54: Before cleaning: 2524 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 54: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 54: 54: chain #res #atoms 54: 54: 1 'A' 58 488 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 'A' (488 atoms, 58 residues) 54: 54: Identified residue ASN24 as a starting terminus. 54: 54: Identified residue ARG81 as a ending terminus. 54: Start terminus ASN-24: NH3+ 54: End terminus ARG-81: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 58 residues with 936 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 951, now 951 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 2524 dihedrals, 208 impropers, 1704 angles 54: 2469 pairs, 951 bonds and 462 virtual sites 54: 54: Total mass 6908.578 a.m.u. 54: 54: Total charge -6.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 54: 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 25 donors and 23 acceptors were found. 54: There are 41 hydrogen bonds 54: Will use HISE for residue 8 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS3 HIS8 54: SG9 NE251 54: HIS8 NE251 1.055 54: MET12 SD83 0.763 0.990 54: Before cleaning: 653 pairs 54: Before cleaning: 663 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 54: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 128 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (128 atoms, 16 residues) 54: 54: Identified residue ALA2 as a starting terminus. 54: 54: Identified residue SER17 as a ending terminus. 54: Start terminus ALA-2: NH3+ 54: End terminus SER-17: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 252 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 254, now 254 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 663 dihedrals, 51 impropers, 457 angles 54: 650 pairs, 254 bonds and 0 virtual sites 54: 54: Total mass 1846.112 a.m.u. 54: 54: Total charge 0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 54: 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 30 donors and 22 acceptors were found. 54: There are 36 hydrogen bonds 54: Will use HISE for residue 29 54: Will use HISE for residue 32 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS27 HIS29 54: SG90 NE2111 54: HIS29 NE2111 0.987 54: HIS32 NE2135 1.590 1.155 54: Before cleaning: 748 pairs 54: Before cleaning: 778 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 54: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 149 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (149 atoms, 16 residues) 54: 54: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue THR18 as a starting terminus. 54: 54: Identified residue PHE33 as a ending terminus. 54: Start terminus THR-18: NH3+ 54: End terminus PHE-33: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 281 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 290, now 290 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 778 dihedrals, 72 impropers, 516 angles 54: 736 pairs, 290 bonds and 0 virtual sites 54: 54: Total mass 2088.357 a.m.u. 54: 54: Total charge 1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 54: 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 22 acceptors were found. 54: There are 26 hydrogen bonds 54: Will use HISE for residue 45 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS45 54: NE295 54: MET46 SD102 1.078 54: Before cleaning: 676 pairs 54: Before cleaning: 696 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 54: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 132 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (132 atoms, 16 residues) 54: 54: Identified residue ALA34 as a starting terminus. 54: 54: Identified residue ALA49 as a ending terminus. 54: Start terminus ALA-34: NH3+ 54: End terminus ALA-49: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 255 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 261, now 261 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 696 dihedrals, 56 impropers, 472 angles 54: 667 pairs, 261 bonds and 0 virtual sites 54: 54: Total mass 1861.128 a.m.u. 54: 54: Total charge -1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 54: 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 21 acceptors were found. 54: There are 30 hydrogen bonds 54: Will use HISE for residue 60 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS60 54: NE285 54: CYS62 SG98 0.803 54: Before cleaning: 603 pairs 54: Before cleaning: 618 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 54: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 117 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (117 atoms, 16 residues) 54: 54: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue LYS50 as a starting terminus. 54: 54: Identified residue PRO65 as a ending terminus. 54: Start terminus LYS-50: NH3+ 54: End terminus PRO-65: PRO-COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 228 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 232, now 232 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 618 dihedrals, 48 impropers, 419 angles 54: 597 pairs, 232 bonds and 0 virtual sites 54: 54: Total mass 1662.883 a.m.u. 54: 54: Total charge 0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 54: 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 89 donors and 98 acceptors were found. 54: There are 129 hydrogen bonds 54: Will use HISE for residue 31 54: Will use HISE for residue 51 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS25 HIS31 HIS51 54: SG14 NE264 NE2226 54: HIS31 NE264 1.921 54: HIS51 NE2226 1.498 2.650 54: CYS80 SG477 0.207 1.984 1.570 54: Linking CYS-25 SG-14 and CYS-80 SG-477... 54: Before cleaning: 2499 pairs 54: Before cleaning: 2524 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 54: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 54: 54: chain #res #atoms 54: 54: 1 'A' 58 488 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 'A' (488 atoms, 58 residues) 54: 54: Identified residue ASN24 as a starting terminus. 54: 54: Identified residue ARG81 as a ending terminus. 54: Start terminus ASN-24: NH3+ 54: End terminus ARG-81: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 58 residues with 936 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 951, now 951 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 2524 dihedrals, 208 impropers, 1704 angles 54: 2469 pairs, 951 bonds and 0 virtual sites 54: 54: Total mass 6908.578 a.m.u. 54: 54: Total charge -6.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 54: 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 25 donors and 23 acceptors were found. 54: There are 41 hydrogen bonds 54: Will use HISE for residue 8 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS3 HIS8 54: SG9 NE251 54: HIS8 NE251 1.055 54: MET12 SD83 0.763 0.990 54: Marked 124 virtual sites 54: Added 16 dummy masses 54: Added 26 new constraints 54: Before cleaning: 653 pairs 54: Before cleaning: 663 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 54: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 128 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (128 atoms, 16 residues) 54: 54: Identified residue ALA2 as a starting terminus. 54: 54: Identified residue SER17 as a ending terminus. 54: Start terminus ALA-2: NH3+ 54: End terminus SER-17: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 252 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 254, now 254 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 663 dihedrals, 51 impropers, 457 angles 54: 650 pairs, 254 bonds and 130 virtual sites 54: 54: Total mass 1846.112 a.m.u. 54: 54: Total charge 0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 54: 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 30 donors and 22 acceptors were found. 54: There are 36 hydrogen bonds 54: Will use HISE for residue 29 54: Will use HISE for residue 32 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS27 HIS29 54: SG90 NE2111 54: HIS29 NE2111 0.987 54: HIS32 NE2135 1.590 1.155 54: Marked 132 virtual sites 54: Added 10 dummy masses 54: Added 19 new constraints 54: Before cleaning: 748 pairs 54: Before cleaning: 778 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 54: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 149 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (149 atoms, 16 residues) 54: 54: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue THR18 as a starting terminus. 54: 54: Identified residue PHE33 as a ending terminus. 54: Start terminus THR-18: NH3+ 54: End terminus PHE-33: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 281 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 290, now 290 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 778 dihedrals, 72 impropers, 516 angles 54: 736 pairs, 290 bonds and 133 virtual sites 54: 54: Total mass 2088.357 a.m.u. 54: 54: Total charge 1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 54: 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (50 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 22 acceptors were found. 54: There are 26 hydrogen bonds 54: Will use HISE for residue 45 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS45 54: NE295 54: MET46 SD102 1.078 54: Marked 123 virtual sites 54: Added 22 dummy masses 54: Added 35 new constraints 54: Before cleaning: 676 pairs 54: Before cleaning: 696 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 54: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 132 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (132 atoms, 16 residues) 54: 54: Identified residue ALA34 as a starting terminus. 54: 54: Identified residue ALA49 as a ending terminus. 54: Start terminus ALA-34: NH3+ 54: End terminus ALA-49: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 255 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 261, now 261 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 696 dihedrals, 56 impropers, 472 angles 54: 667 pairs, 261 bonds and 132 virtual sites 54: 54: Total mass 1861.128 a.m.u. 54: 54: Total charge -1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 54: 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 21 acceptors were found. 54: There are 30 hydrogen bonds 54: Will use HISE for residue 60 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS60 54: NE285 54: CYS62 SG98 0.803 54: Marked 111 virtual sites 54: Added 18 dummy masses 54: Added 31 new constraints 54: Before cleaning: 603 pairs 54: Before cleaning: 618 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 54: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 117 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (117 atoms, 16 residues) 54: 54: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue LYS50 as a starting terminus. 54: 54: Identified residue PRO65 as a ending terminus. 54: Start terminus LYS-50: NH3+ 54: End terminus PRO-65: PRO-COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 228 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 232, now 232 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 618 dihedrals, 48 impropers, 419 angles 54: 597 pairs, 232 bonds and 116 virtual sites 54: 54: Total mass 1662.883 a.m.u. 54: 54: Total charge 0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 54: 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 89 donors and 98 acceptors were found. 54: There are 129 hydrogen bonds 54: Will use HISE for residue 31 54: Will use HISE for residue 51 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS25 HIS31 HIS51 54: SG14 NE264 NE2226 54: HIS31 NE264 1.921 54: HIS51 NE2226 1.498 2.650 54: CYS80 SG477 0.207 1.984 1.570 54: Linking CYS-25 SG-14 and CYS-80 SG-477... 54: Marked 447 virtual sites 54: Added 58 dummy masses 54: Added 101 new constraints 54: Before cleaning: 2499 pairs 54: Before cleaning: 2524 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 54: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 54: 54: chain #res #atoms 54: 54: 1 'A' 58 488 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 'A' (488 atoms, 58 residues) 54: 54: Identified residue ASN24 as a starting terminus. 54: 54: Identified residue ARG81 as a ending terminus. 54: Start terminus ASN-24: NH3+ 54: End terminus ARG-81: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 58 residues with 936 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 951, now 951 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 2524 dihedrals, 208 impropers, 1704 angles 54: 2469 pairs, 951 bonds and 462 virtual sites 54: 54: Total mass 6908.578 a.m.u. 54: 54: Total charge -6.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 54: 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (71 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 25 donors and 23 acceptors were found. 54: There are 41 hydrogen bonds 54: Will use HISE for residue 8 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS3 HIS8 54: SG9 NE251 54: HIS8 NE251 1.055 54: MET12 SD83 0.763 0.990 54: Before cleaning: 653 pairs 54: Before cleaning: 663 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 54: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 128 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (128 atoms, 16 residues) 54: 54: Identified residue ALA2 as a starting terminus. 54: 54: Identified residue SER17 as a ending terminus. 54: Start terminus ALA-2: NH3+ 54: End terminus SER-17: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 252 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 254, now 254 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 663 dihedrals, 51 impropers, 457 angles 54: 650 pairs, 254 bonds and 0 virtual sites 54: 54: Total mass 1846.112 a.m.u. 54: 54: Total charge 0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 54: 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 30 donors and 22 acceptors were found. 54: There are 36 hydrogen bonds 54: Will use HISE for residue 29 54: Will use HISE for residue 32 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS27 HIS29 54: SG90 NE2111 54: HIS29 NE2111 0.987 54: HIS32 NE2135 1.590 1.155 54: Before cleaning: 748 pairs 54: Before cleaning: 778 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 54: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 149 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (149 atoms, 16 residues) 54: 54: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue THR18 as a starting terminus. 54: 54: Identified residue PHE33 as a ending terminus. 54: Start terminus THR-18: NH3+ 54: End terminus PHE-33: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 281 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 290, now 290 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 778 dihedrals, 72 impropers, 516 angles 54: 736 pairs, 290 bonds and 0 virtual sites 54: 54: Total mass 2088.357 a.m.u. 54: 54: Total charge 1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 54: 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 22 acceptors were found. 54: There are 26 hydrogen bonds 54: Will use HISE for residue 45 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS45 54: NE295 54: MET46 SD102 1.078 54: Before cleaning: 676 pairs 54: Before cleaning: 696 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 54: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 132 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (132 atoms, 16 residues) 54: 54: Identified residue ALA34 as a starting terminus. 54: 54: Identified residue ALA49 as a ending terminus. 54: Start terminus ALA-34: NH3+ 54: End terminus ALA-49: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 255 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 261, now 261 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 696 dihedrals, 56 impropers, 472 angles 54: 667 pairs, 261 bonds and 0 virtual sites 54: 54: Total mass 1861.128 a.m.u. 54: 54: Total charge -1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 54: 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 21 acceptors were found. 54: There are 30 hydrogen bonds 54: Will use HISE for residue 60 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS60 54: NE285 54: CYS62 SG98 0.803 54: Before cleaning: 603 pairs 54: Before cleaning: 618 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 54: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 117 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (117 atoms, 16 residues) 54: 54: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue LYS50 as a starting terminus. 54: 54: Identified residue PRO65 as a ending terminus. 54: Start terminus LYS-50: NH3+ 54: End terminus PRO-65: PRO-COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 228 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 232, now 232 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 618 dihedrals, 48 impropers, 419 angles 54: 597 pairs, 232 bonds and 0 virtual sites 54: 54: Total mass 1662.883 a.m.u. 54: 54: Total charge 0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 54: 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 89 donors and 98 acceptors were found. 54: There are 129 hydrogen bonds 54: Will use HISE for residue 31 54: Will use HISE for residue 51 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS25 HIS31 HIS51 54: SG14 NE264 NE2226 54: HIS31 NE264 1.921 54: HIS51 NE2226 1.498 2.650 54: CYS80 SG477 0.207 1.984 1.570 54: Linking CYS-25 SG-14 and CYS-80 SG-477... 54: Before cleaning: 2499 pairs 54: Before cleaning: 2524 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 54: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 54: 54: chain #res #atoms 54: 54: 1 'A' 58 488 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 'A' (488 atoms, 58 residues) 54: 54: Identified residue ASN24 as a starting terminus. 54: 54: Identified residue ARG81 as a ending terminus. 54: Start terminus ASN-24: NH3+ 54: End terminus ARG-81: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 58 residues with 936 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 951, now 951 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 2524 dihedrals, 208 impropers, 1704 angles 54: 2469 pairs, 951 bonds and 0 virtual sites 54: 54: Total mass 6908.578 a.m.u. 54: 54: Total charge -6.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 54: 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 25 donors and 23 acceptors were found. 54: There are 41 hydrogen bonds 54: Will use HISE for residue 8 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS3 HIS8 54: SG9 NE251 54: HIS8 NE251 1.055 54: MET12 SD83 0.763 0.990 54: Marked 124 virtual sites 54: Added 16 dummy masses 54: Added 26 new constraints 54: Before cleaning: 653 pairs 54: Before cleaning: 663 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 54: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 128 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (128 atoms, 16 residues) 54: 54: Identified residue ALA2 as a starting terminus. 54: 54: Identified residue SER17 as a ending terminus. 54: Start terminus ALA-2: NH3+ 54: End terminus SER-17: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 252 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 254, now 254 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 663 dihedrals, 51 impropers, 457 angles 54: 650 pairs, 254 bonds and 130 virtual sites 54: 54: Total mass 1846.112 a.m.u. 54: 54: Total charge 0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 54: 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 30 donors and 22 acceptors were found. 54: There are 36 hydrogen bonds 54: Will use HISE for residue 29 54: Will use HISE for residue 32 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS27 HIS29 54: SG90 NE2111 54: HIS29 NE2111 0.987 54: HIS32 NE2135 1.590 1.155 54: Marked 132 virtual sites 54: Added 10 dummy masses 54: Added 19 new constraints 54: Before cleaning: 748 pairs 54: Before cleaning: 778 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 54: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 149 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (149 atoms, 16 residues) 54: 54: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue THR18 as a starting terminus. 54: 54: Identified residue PHE33 as a ending terminus. 54: Start terminus THR-18: NH3+ 54: End terminus PHE-33: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 281 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 290, now 290 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 778 dihedrals, 72 impropers, 516 angles 54: 736 pairs, 290 bonds and 133 virtual sites 54: 54: Total mass 2088.357 a.m.u. 54: 54: Total charge 1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 54: 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 22 acceptors were found. 54: There are 26 hydrogen bonds 54: Will use HISE for residue 45 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS45 54: NE295 54: MET46 SD102 1.078 54: Marked 123 virtual sites 54: Added 22 dummy masses 54: Added 35 new constraints 54: Before cleaning: 676 pairs 54: Before cleaning: 696 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 54: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 132 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (132 atoms, 16 residues) 54: 54: Identified residue ALA34 as a starting terminus. 54: 54: Identified residue ALA49 as a ending terminus. 54: Start terminus ALA-34: NH3+ 54: End terminus ALA-49: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 255 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 261, now 261 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 696 dihedrals, 56 impropers, 472 angles 54: 667 pairs, 261 bonds and 132 virtual sites 54: 54: Total mass 1861.128 a.m.u. 54: 54: Total charge -1.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 54: 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 22 donors and 21 acceptors were found. 54: There are 30 hydrogen bonds 54: Will use HISE for residue 60 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: HIS60 54: NE285 54: CYS62 SG98 0.803 54: Marked 111 virtual sites 54: Added 18 dummy masses 54: Added 31 new constraints 54: Before cleaning: 603 pairs 54: Before cleaning: 618 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 54: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 54: 54: chain #res #atoms 54: 54: 1 ' ' 16 117 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 (117 atoms, 16 residues) 54: 54: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 54: 54: Identified residue LYS50 as a starting terminus. 54: 54: Identified residue PRO65 as a ending terminus. 54: Start terminus LYS-50: NH3+ 54: End terminus PRO-65: PRO-COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 16 residues with 228 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 232, now 232 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 618 dihedrals, 48 impropers, 419 angles 54: 597 pairs, 232 bonds and 116 virtual sites 54: 54: Total mass 1662.883 a.m.u. 54: 54: Total charge 0.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 54: 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 54: Analysing hydrogen-bonding network for automated assignment of histidine 54: protonation. 89 donors and 98 acceptors were found. 54: There are 129 hydrogen bonds 54: Will use HISE for residue 31 54: Will use HISE for residue 51 54: 9 out of 9 lines of specbond.dat converted successfully 54: Special Atom Distance matrix: 54: CYS25 HIS31 HIS51 54: SG14 NE264 NE2226 54: HIS31 NE264 1.921 54: HIS51 NE2226 1.498 2.650 54: CYS80 SG477 0.207 1.984 1.570 54: Linking CYS-25 SG-14 and CYS-80 SG-477... 54: Marked 447 virtual sites 54: Added 58 dummy masses 54: Added 101 new constraints 54: Before cleaning: 2499 pairs 54: Before cleaning: 2524 dihedrals 54: Using the Oplsaa force field in directory oplsaa.ff 54: 54: going to rename oplsaa.ff/aminoacids.r2b 54: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 54: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 54: 54: Analyzing pdb file 54: Splitting chemical chains based on TER records or chain id changing. 54: 54: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 54: 54: chain #res #atoms 54: 54: 1 'A' 58 488 54: 54: All occupancies are one 54: 54: Reading residue database... (Oplsaa) 54: 54: Processing chain 1 'A' (488 atoms, 58 residues) 54: 54: Identified residue ASN24 as a starting terminus. 54: 54: Identified residue ARG81 as a ending terminus. 54: Start terminus ASN-24: NH3+ 54: End terminus ARG-81: COO- 54: 54: Checking for duplicate atoms.... 54: 54: Generating any missing hydrogen atoms and/or adding termini. 54: 54: Now there are 58 residues with 936 atoms 54: 54: Making bonds... 54: 54: Number of bonds was 951, now 951 54: 54: Generating angles, dihedrals and pairs... 54: 54: Making cmap torsions... 54: 54: There are 2524 dihedrals, 208 impropers, 1704 angles 54: 2469 pairs, 951 bonds and 462 virtual sites 54: 54: Total mass 6908.578 a.m.u. 54: 54: Total charge -6.000 e 54: 54: Writing topology 54: 54: Writing coordinate file... 54: 54: --------- PLEASE NOTE ------------ 54: 54: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 54: 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ 54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) 54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (828 ms total) 54: 54: [----------] Global test environment tear-down 54: [==========] 30 tests from 1 test suite ran. (828 ms total) 54: [ PASSED ] 30 tests. 54/92 Test #54: Pdb2gmx1Test .............................. Passed 0.84 sec test 55 Start 55: Pdb2gmx2Test 55: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/pdb2gmx2-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/Pdb2gmx2Test.xml" 55: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests 55: Test timeout computed to be: 1920 55: [==========] Running 40 tests from 2 test suites. 55: [----------] Global test environment set-up. 55: [----------] 20 tests from G43a1/Pdb2gmxTest 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 25 donors and 23 acceptors were found. 55: There are 41 hydrogen bonds 55: Will use HISE for residue 8 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS3 HIS8 55: SG9 NE251 55: HIS8 NE251 1.055 55: MET12 SD83 0.763 0.990 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 267 pairs 55: Before cleaning: 305 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 55: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 128 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (128 atoms, 16 residues) 55: 55: Identified residue ALA2 as a starting terminus. 55: 55: Identified residue SER17 as a ending terminus. 55: Start terminus ALA-2: NH3+ 55: End terminus SER-17: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 165 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 172, now 167 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 90 dihedrals, 77 impropers, 241 angles 55: 267 pairs, 167 bonds and 0 virtual sites 55: 55: Total mass 1846.116 a.m.u. 55: 55: Total charge 0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 55: 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (30 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 30 donors and 22 acceptors were found. 55: There are 36 hydrogen bonds 55: Will use HISE for residue 29 55: Will use HISE for residue 32 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS27 HIS29 55: SG90 NE2111 55: HIS29 NE2111 0.987 55: HIS32 NE2135 1.590 1.155 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 273 pairs 55: Before cleaning: 429 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 55: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 149 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (149 atoms, 16 residues) 55: 55: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue THR18 as a starting terminus. 55: 55: Identified residue PHE33 as a ending terminus. 55: Start terminus THR-18: NH3+ 55: End terminus PHE-33: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 202 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 216, now 211 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 93 dihedrals, 134 impropers, 316 angles 55: 273 pairs, 211 bonds and 0 virtual sites 55: 55: Total mass 2088.361 a.m.u. 55: 55: Total charge 1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 55: 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 22 acceptors were found. 55: There are 26 hydrogen bonds 55: Will use HISE for residue 45 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS45 55: NE295 55: MET46 SD102 1.078 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 242 pairs 55: Before cleaning: 349 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 55: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 132 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (132 atoms, 16 residues) 55: 55: Identified residue ALA34 as a starting terminus. 55: 55: Identified residue ALA49 as a ending terminus. 55: Start terminus ALA-34: NH3+ 55: End terminus ALA-49: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 168 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 179, now 174 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 81 dihedrals, 102 impropers, 260 angles 55: 242 pairs, 174 bonds and 0 virtual sites 55: 55: Total mass 1861.132 a.m.u. 55: 55: Total charge -1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 55: 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (28 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 21 acceptors were found. 55: There are 30 hydrogen bonds 55: Will use HISE for residue 60 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS60 55: NE285 55: CYS62 SG98 0.803 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 232 pairs 55: Before cleaning: 299 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 55: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 117 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (117 atoms, 16 residues) 55: 55: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue LYS50 as a starting terminus. 55: 55: Identified residue PRO65 as a ending terminus. 55: Start terminus LYS-50: NH3+ 55: End terminus PRO-65: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 150 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 159, now 154 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 78 dihedrals, 80 impropers, 227 angles 55: 232 pairs, 154 bonds and 0 virtual sites 55: 55: Total mass 1662.887 a.m.u. 55: 55: Total charge 0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 55: 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 89 donors and 98 acceptors were found. 55: There are 129 hydrogen bonds 55: Will use HISE for residue 31 55: Will use HISE for residue 51 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS25 HIS31 HIS51 55: SG14 NE264 NE2226 55: HIS31 NE264 1.921 55: HIS51 NE2226 1.498 2.650 55: CYS80 SG477 0.207 1.984 1.570 55: Linking CYS-25 SG-14 and CYS-80 SG-477... 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 972 pairs 55: Before cleaning: 1256 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 55: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 55: 55: chain #res #atoms 55: 55: 1 'A' 58 488 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 'A' (488 atoms, 58 residues) 55: 55: Identified residue ASN24 as a starting terminus. 55: 55: Identified residue ARG81 as a ending terminus. 55: Start terminus ASN-24: NH3+ 55: End terminus ARG-81: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 58 residues with 635 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 655, now 650 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 321 dihedrals, 350 impropers, 955 angles 55: 972 pairs, 650 bonds and 0 virtual sites 55: 55: Total mass 6908.582 a.m.u. 55: 55: Total charge -6.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 55: 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 25 donors and 23 acceptors were found. 55: There are 41 hydrogen bonds 55: Will use HISE for residue 8 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS3 HIS8 55: SG9 NE251 55: HIS8 NE251 1.055 55: MET12 SD83 0.763 0.990 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 37 virtual sites 55: Added 4 dummy masses 55: Added 8 new constraints 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 267 pairs 55: Before cleaning: 305 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 55: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 128 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (128 atoms, 16 residues) 55: 55: Identified residue ALA2 as a starting terminus. 55: 55: Identified residue SER17 as a ending terminus. 55: Start terminus ALA-2: NH3+ 55: End terminus SER-17: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 165 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 172, now 167 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 90 dihedrals, 77 impropers, 241 angles 55: 267 pairs, 167 bonds and 37 virtual sites 55: 55: Total mass 1846.116 a.m.u. 55: 55: Total charge 0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 55: 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 30 donors and 22 acceptors were found. 55: There are 36 hydrogen bonds 55: Will use HISE for residue 29 55: Will use HISE for residue 32 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS27 HIS29 55: SG90 NE2111 55: HIS29 NE2111 0.987 55: HIS32 NE2135 1.590 1.155 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 53 virtual sites 55: Added 4 dummy masses 55: Added 10 new constraints 55: 55: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 273 pairs 55: Before cleaning: 429 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 55: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 149 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (149 atoms, 16 residues) 55: 55: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue THR18 as a starting terminus. 55: 55: Identified residue PHE33 as a ending terminus. 55: Start terminus THR-18: NH3+ 55: End terminus PHE-33: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 202 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 216, now 211 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 93 dihedrals, 134 impropers, 316 angles 55: 273 pairs, 211 bonds and 51 virtual sites 55: 55: Total mass 2088.361 a.m.u. 55: 55: Total charge 1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 55: 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 22 acceptors were found. 55: There are 26 hydrogen bonds 55: Will use HISE for residue 45 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS45 55: NE295 55: MET46 SD102 1.078 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 36 virtual sites 55: Added 4 dummy masses 55: Added 8 new constraints 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 242 pairs 55: Before cleaning: 349 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 55: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 132 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (132 atoms, 16 residues) 55: 55: Identified residue ALA34 as a starting terminus. 55: 55: Identified residue ALA49 as a ending terminus. 55: Start terminus ALA-34: NH3+ 55: End terminus ALA-49: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 168 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 179, now 174 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 81 dihedrals, 102 impropers, 260 angles 55: 242 pairs, 174 bonds and 36 virtual sites 55: 55: Total mass 1861.132 a.m.u. 55: 55: Total charge -1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 55: 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 21 acceptors were found. 55: There are 30 hydrogen bonds 55: Will use HISE for residue 60 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS60 55: NE285 55: CYS62 SG98 0.803 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 33 virtual sites 55: Added 4 dummy masses 55: Added 10 new constraints 55: 55: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 232 pairs 55: Before cleaning: 299 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 55: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 117 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (117 atoms, 16 residues) 55: 55: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue LYS50 as a starting terminus. 55: 55: Identified residue PRO65 as a ending terminus. 55: Start terminus LYS-50: NH3+ 55: End terminus PRO-65: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 150 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 159, now 154 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 78 dihedrals, 80 impropers, 227 angles 55: 232 pairs, 154 bonds and 31 virtual sites 55: 55: Total mass 1662.887 a.m.u. 55: 55: Total charge 0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 55: 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 89 donors and 98 acceptors were found. 55: There are 129 hydrogen bonds 55: Will use HISE for residue 31 55: Will use HISE for residue 51 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS25 HIS31 HIS51 55: SG14 NE264 NE2226 55: HIS31 NE264 1.921 55: HIS51 NE2226 1.498 2.650 55: CYS80 SG477 0.207 1.984 1.570 55: Linking CYS-25 SG-14 and CYS-80 SG-477... 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 146 virtual sites 55: Added 10 dummy masses 55: Added 29 new constraints 55: 55: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 972 pairs 55: Before cleaning: 1256 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 55: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 55: 55: chain #res #atoms 55: 55: 1 'A' 58 488 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 'A' (488 atoms, 58 residues) 55: 55: Identified residue ASN24 as a starting terminus. 55: 55: Identified residue ARG81 as a ending terminus. 55: Start terminus ASN-24: NH3+ 55: End terminus ARG-81: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 58 residues with 635 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 655, now 650 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 321 dihedrals, 350 impropers, 955 angles 55: 972 pairs, 650 bonds and 137 virtual sites 55: 55: Total mass 6908.582 a.m.u. 55: 55: Total charge -6.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 55: 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 25 donors and 23 acceptors were found. 55: There are 41 hydrogen bonds 55: Will use HISE for residue 8 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS3 HIS8 55: SG9 NE251 55: HIS8 NE251 1.055 55: MET12 SD83 0.763 0.990 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 267 pairs 55: Before cleaning: 305 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 55: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 128 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (128 atoms, 16 residues) 55: 55: Identified residue ALA2 as a starting terminus. 55: 55: Identified residue SER17 as a ending terminus. 55: Start terminus ALA-2: NH3+ 55: End terminus SER-17: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 165 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 172, now 167 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 90 dihedrals, 77 impropers, 241 angles 55: 267 pairs, 167 bonds and 0 virtual sites 55: 55: Total mass 1846.116 a.m.u. 55: 55: Total charge 0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 55: 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 30 donors and 22 acceptors were found. 55: There are 36 hydrogen bonds 55: Will use HISE for residue 29 55: Will use HISE for residue 32 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS27 HIS29 55: SG90 NE2111 55: HIS29 NE2111 0.987 55: HIS32 NE2135 1.590 1.155 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 273 pairs 55: Before cleaning: 429 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 55: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 149 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (149 atoms, 16 residues) 55: 55: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue THR18 as a starting terminus. 55: 55: Identified residue PHE33 as a ending terminus. 55: Start terminus THR-18: NH3+ 55: End terminus PHE-33: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 202 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 216, now 211 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 93 dihedrals, 134 impropers, 316 angles 55: 273 pairs, 211 bonds and 0 virtual sites 55: 55: Total mass 2088.361 a.m.u. 55: 55: Total charge 1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 55: 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 22 acceptors were found. 55: There are 26 hydrogen bonds 55: Will use HISE for residue 45 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS45 55: NE295 55: MET46 SD102 1.078 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 242 pairs 55: Before cleaning: 349 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 55: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 132 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (132 atoms, 16 residues) 55: 55: Identified residue ALA34 as a starting terminus. 55: 55: Identified residue ALA49 as a ending terminus. 55: Start terminus ALA-34: NH3+ 55: End terminus ALA-49: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 168 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 179, now 174 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 81 dihedrals, 102 impropers, 260 angles 55: 242 pairs, 174 bonds and 0 virtual sites 55: 55: Total mass 1861.132 a.m.u. 55: 55: Total charge -1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 55: 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 21 acceptors were found. 55: There are 30 hydrogen bonds 55: Will use HISE for residue 60 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS60 55: NE285 55: CYS62 SG98 0.803 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 232 pairs 55: Before cleaning: 299 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 55: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 117 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (117 atoms, 16 residues) 55: 55: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue LYS50 as a starting terminus. 55: 55: Identified residue PRO65 as a ending terminus. 55: Start terminus LYS-50: NH3+ 55: End terminus PRO-65: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 150 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 159, now 154 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 78 dihedrals, 80 impropers, 227 angles 55: 232 pairs, 154 bonds and 0 virtual sites 55: 55: Total mass 1662.887 a.m.u. 55: 55: Total charge 0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 55: 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 89 donors and 98 acceptors were found. 55: There are 129 hydrogen bonds 55: Will use HISE for residue 31 55: Will use HISE for residue 51 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS25 HIS31 HIS51 55: SG14 NE264 NE2226 55: HIS31 NE264 1.921 55: HIS51 NE2226 1.498 2.650 55: CYS80 SG477 0.207 1.984 1.570 55: Linking CYS-25 SG-14 and CYS-80 SG-477... 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 972 pairs 55: Before cleaning: 1256 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 55: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 55: 55: chain #res #atoms 55: 55: 1 'A' 58 488 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 'A' (488 atoms, 58 residues) 55: 55: Identified residue ASN24 as a starting terminus. 55: 55: Identified residue ARG81 as a ending terminus. 55: Start terminus ASN-24: NH3+ 55: End terminus ARG-81: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 58 residues with 635 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 655, now 650 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 321 dihedrals, 350 impropers, 955 angles 55: 972 pairs, 650 bonds and 0 virtual sites 55: 55: Total mass 6908.582 a.m.u. 55: 55: Total charge -6.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 55: 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 25 donors and 23 acceptors were found. 55: There are 41 hydrogen bonds 55: Will use HISE for residue 8 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS3 HIS8 55: SG9 NE251 55: HIS8 NE251 1.055 55: MET12 SD83 0.763 0.990 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 37 virtual sites 55: Added 4 dummy masses 55: Added 8 new constraints 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 267 pairs 55: Before cleaning: 305 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 55: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 128 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (128 atoms, 16 residues) 55: 55: Identified residue ALA2 as a starting terminus. 55: 55: Identified residue SER17 as a ending terminus. 55: Start terminus ALA-2: NH3+ 55: End terminus SER-17: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 165 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 172, now 167 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 90 dihedrals, 77 impropers, 241 angles 55: 267 pairs, 167 bonds and 37 virtual sites 55: 55: Total mass 1846.116 a.m.u. 55: 55: Total charge 0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 55: 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 30 donors and 22 acceptors were found. 55: There are 36 hydrogen bonds 55: Will use HISE for residue 29 55: Will use HISE for residue 32 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS27 HIS29 55: SG90 NE2111 55: HIS29 NE2111 0.987 55: HIS32 NE2135 1.590 1.155 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 53 virtual sites 55: Added 4 dummy masses 55: Added 10 new constraints 55: 55: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 273 pairs 55: Before cleaning: 429 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 55: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 149 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (149 atoms, 16 residues) 55: 55: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue THR18 as a starting terminus. 55: 55: Identified residue PHE33 as a ending terminus. 55: Start terminus THR-18: NH3+ 55: End terminus PHE-33: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 202 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 216, now 211 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 93 dihedrals, 134 impropers, 316 angles 55: 273 pairs, 211 bonds and 51 virtual sites 55: 55: Total mass 2088.361 a.m.u. 55: 55: Total charge 1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 55: 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 22 acceptors were found. 55: There are 26 hydrogen bonds 55: Will use HISE for residue 45 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS45 55: NE295 55: MET46 SD102 1.078 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 36 virtual sites 55: Added 4 dummy masses 55: Added 8 new constraints 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 242 pairs 55: Before cleaning: 349 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 55: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 132 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (132 atoms, 16 residues) 55: 55: Identified residue ALA34 as a starting terminus. 55: 55: Identified residue ALA49 as a ending terminus. 55: Start terminus ALA-34: NH3+ 55: End terminus ALA-49: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 168 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 179, now 174 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 81 dihedrals, 102 impropers, 260 angles 55: 242 pairs, 174 bonds and 36 virtual sites 55: 55: Total mass 1861.132 a.m.u. 55: 55: Total charge -1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 55: 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (32 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 21 acceptors were found. 55: There are 30 hydrogen bonds 55: Will use HISE for residue 60 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS60 55: NE285 55: CYS62 SG98 0.803 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 33 virtual sites 55: Added 4 dummy masses 55: Added 10 new constraints 55: 55: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 232 pairs 55: Before cleaning: 299 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 55: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 117 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 (117 atoms, 16 residues) 55: 55: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue LYS50 as a starting terminus. 55: 55: Identified residue PRO65 as a ending terminus. 55: Start terminus LYS-50: NH3+ 55: End terminus PRO-65: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 150 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 159, now 154 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 78 dihedrals, 80 impropers, 227 angles 55: 232 pairs, 154 bonds and 31 virtual sites 55: 55: Total mass 1662.887 a.m.u. 55: 55: Total charge 0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 55: 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 89 donors and 98 acceptors were found. 55: There are 129 hydrogen bonds 55: Will use HISE for residue 31 55: Will use HISE for residue 51 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS25 HIS31 HIS51 55: SG14 NE264 NE2226 55: HIS31 NE264 1.921 55: HIS51 NE2226 1.498 2.650 55: CYS80 SG477 0.207 1.984 1.570 55: Linking CYS-25 SG-14 and CYS-80 SG-477... 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 146 virtual sites 55: Added 10 dummy masses 55: Added 29 new constraints 55: 55: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 972 pairs 55: Before cleaning: 1256 dihedrals 55: Using the Gromos43a1 force field in directory gromos43a1.ff 55: 55: going to rename gromos43a1.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 55: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 55: 55: chain #res #atoms 55: 55: 1 'A' 58 488 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos43a1) 55: 55: Processing chain 1 'A' (488 atoms, 58 residues) 55: 55: Identified residue ASN24 as a starting terminus. 55: 55: Identified residue ARG81 as a ending terminus. 55: Start terminus ASN-24: NH3+ 55: End terminus ARG-81: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 58 residues with 635 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 655, now 650 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 321 dihedrals, 350 impropers, 955 angles 55: 972 pairs, 650 bonds and 137 virtual sites 55: 55: Total mass 6908.582 a.m.u. 55: 55: Total charge -6.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 55: 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) 55: [----------] 20 tests from G43a1/Pdb2gmxTest (562 ms total) 55: 55: [----------] 20 tests from G53a6/Pdb2gmxTest 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 25 donors and 23 acceptors were found. 55: There are 41 hydrogen bonds 55: Will use HISE for residue 8 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS3 HIS8 55: SG9 NE251 55: HIS8 NE251 1.055 55: MET12 SD83 0.763 0.990 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 267 pairs 55: Before cleaning: 312 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 55: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 128 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (128 atoms, 16 residues) 55: 55: Identified residue ALA2 as a starting terminus. 55: 55: Identified residue SER17 as a ending terminus. 55: Start terminus ALA-2: NH3+ 55: End terminus SER-17: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 167 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 174, now 169 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 90 dihedrals, 79 impropers, 245 angles 55: 267 pairs, 169 bonds and 0 virtual sites 55: 55: Total mass 1846.116 a.m.u. 55: 55: Total charge 0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 55: 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 30 donors and 22 acceptors were found. 55: There are 36 hydrogen bonds 55: Will use HISE for residue 29 55: Will use HISE for residue 32 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS27 HIS29 55: SG90 NE2111 55: HIS29 NE2111 0.987 55: HIS32 NE2135 1.590 1.155 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 273 pairs 55: Before cleaning: 443 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 55: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 149 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (149 atoms, 16 residues) 55: 55: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue THR18 as a starting terminus. 55: 55: Identified residue PHE33 as a ending terminus. 55: Start terminus THR-18: NH3+ 55: End terminus PHE-33: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 206 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 220, now 215 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 93 dihedrals, 138 impropers, 324 angles 55: 273 pairs, 215 bonds and 0 virtual sites 55: 55: Total mass 2088.361 a.m.u. 55: 55: Total charge 1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 55: 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (34 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 22 acceptors were found. 55: There are 26 hydrogen bonds 55: Will use HISE for residue 45 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS45 55: NE295 55: MET46 SD102 1.078 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 242 pairs 55: Before cleaning: 356 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 55: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 132 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (132 atoms, 16 residues) 55: 55: Identified residue ALA34 as a starting terminus. 55: 55: Identified residue ALA49 as a ending terminus. 55: Start terminus ALA-34: NH3+ 55: End terminus ALA-49: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 170 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 181, now 176 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 81 dihedrals, 104 impropers, 264 angles 55: 242 pairs, 176 bonds and 0 virtual sites 55: 55: Total mass 1861.132 a.m.u. 55: 55: Total charge -1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 55: 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 21 acceptors were found. 55: There are 30 hydrogen bonds 55: Will use HISE for residue 60 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS60 55: NE285 55: CYS62 SG98 0.803 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 232 pairs 55: Before cleaning: 306 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 55: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 117 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (117 atoms, 16 residues) 55: 55: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue LYS50 as a starting terminus. 55: 55: Identified residue PRO65 as a ending terminus. 55: Start terminus LYS-50: NH3+ 55: End terminus PRO-65: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 152 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 161, now 156 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 78 dihedrals, 82 impropers, 231 angles 55: 232 pairs, 156 bonds and 0 virtual sites 55: 55: Total mass 1662.887 a.m.u. 55: 55: Total charge -0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 55: 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 89 donors and 98 acceptors were found. 55: There are 129 hydrogen bonds 55: Will use HISE for residue 31 55: Will use HISE for residue 51 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS25 HIS31 HIS51 55: SG14 NE264 NE2226 55: HIS31 NE264 1.921 55: HIS51 NE2226 1.498 2.650 55: CYS80 SG477 0.207 1.984 1.570 55: Linking CYS-25 SG-14 and CYS-80 SG-477... 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 972 pairs 55: Before cleaning: 1270 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 55: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 55: 55: chain #res #atoms 55: 55: 1 'A' 58 488 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 'A' (488 atoms, 58 residues) 55: 55: Identified residue ASN24 as a starting terminus. 55: 55: Identified residue ARG81 as a ending terminus. 55: Start terminus ASN-24: NH3+ 55: End terminus ARG-81: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 58 residues with 639 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 659, now 654 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 321 dihedrals, 354 impropers, 963 angles 55: 972 pairs, 654 bonds and 0 virtual sites 55: 55: Total mass 6908.582 a.m.u. 55: 55: Total charge -6.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 55: 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 25 donors and 23 acceptors were found. 55: There are 41 hydrogen bonds 55: Will use HISE for residue 8 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS3 HIS8 55: SG9 NE251 55: HIS8 NE251 1.055 55: MET12 SD83 0.763 0.990 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 39 virtual sites 55: Added 4 dummy masses 55: Added 8 new constraints 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 267 pairs 55: Before cleaning: 312 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 55: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 128 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (128 atoms, 16 residues) 55: 55: Identified residue ALA2 as a starting terminus. 55: 55: Identified residue SER17 as a ending terminus. 55: Start terminus ALA-2: NH3+ 55: End terminus SER-17: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 167 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 174, now 169 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 90 dihedrals, 79 impropers, 245 angles 55: 267 pairs, 169 bonds and 39 virtual sites 55: 55: Total mass 1846.116 a.m.u. 55: 55: Total charge 0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 55: 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 30 donors and 22 acceptors were found. 55: There are 36 hydrogen bonds 55: Will use HISE for residue 29 55: Will use HISE for residue 32 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS27 HIS29 55: SG90 NE2111 55: HIS29 NE2111 0.987 55: HIS32 NE2135 1.590 1.155 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 57 virtual sites 55: Added 4 dummy masses 55: Added 10 new constraints 55: 55: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 273 pairs 55: Before cleaning: 443 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 55: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 149 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (149 atoms, 16 residues) 55: 55: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue THR18 as a starting terminus. 55: 55: Identified residue PHE33 as a ending terminus. 55: Start terminus THR-18: NH3+ 55: End terminus PHE-33: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 206 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 220, now 215 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 93 dihedrals, 138 impropers, 324 angles 55: 273 pairs, 215 bonds and 55 virtual sites 55: 55: Total mass 2088.361 a.m.u. 55: 55: Total charge 1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 55: 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 22 acceptors were found. 55: There are 26 hydrogen bonds 55: Will use HISE for residue 45 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS45 55: NE295 55: MET46 SD102 1.078 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 38 virtual sites 55: Added 4 dummy masses 55: Added 8 new constraints 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 242 pairs 55: Before cleaning: 356 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 55: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 132 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (132 atoms, 16 residues) 55: 55: Identified residue ALA34 as a starting terminus. 55: 55: Identified residue ALA49 as a ending terminus. 55: Start terminus ALA-34: NH3+ 55: End terminus ALA-49: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 170 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 181, now 176 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 81 dihedrals, 104 impropers, 264 angles 55: 242 pairs, 176 bonds and 38 virtual sites 55: 55: Total mass 1861.132 a.m.u. 55: 55: Total charge -1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 55: 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 21 acceptors were found. 55: There are 30 hydrogen bonds 55: Will use HISE for residue 60 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS60 55: NE285 55: CYS62 SG98 0.803 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 35 virtual sites 55: Added 4 dummy masses 55: Added 10 new constraints 55: 55: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 232 pairs 55: Before cleaning: 306 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 55: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 117 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (117 atoms, 16 residues) 55: 55: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue LYS50 as a starting terminus. 55: 55: Identified residue PRO65 as a ending terminus. 55: Start terminus LYS-50: NH3+ 55: End terminus PRO-65: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 152 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 161, now 156 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 78 dihedrals, 82 impropers, 231 angles 55: 232 pairs, 156 bonds and 33 virtual sites 55: 55: Total mass 1662.887 a.m.u. 55: 55: Total charge -0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 55: 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 89 donors and 98 acceptors were found. 55: There are 129 hydrogen bonds 55: Will use HISE for residue 31 55: Will use HISE for residue 51 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS25 HIS31 HIS51 55: SG14 NE264 NE2226 55: HIS31 NE264 1.921 55: HIS51 NE2226 1.498 2.650 55: CYS80 SG477 0.207 1.984 1.570 55: Linking CYS-25 SG-14 and CYS-80 SG-477... 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 150 virtual sites 55: Added 10 dummy masses 55: Added 29 new constraints 55: 55: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 972 pairs 55: Before cleaning: 1270 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 55: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 55: 55: chain #res #atoms 55: 55: 1 'A' 58 488 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 'A' (488 atoms, 58 residues) 55: 55: Identified residue ASN24 as a starting terminus. 55: 55: Identified residue ARG81 as a ending terminus. 55: Start terminus ASN-24: NH3+ 55: End terminus ARG-81: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 58 residues with 639 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 659, now 654 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 321 dihedrals, 354 impropers, 963 angles 55: 972 pairs, 654 bonds and 141 virtual sites 55: 55: Total mass 6908.582 a.m.u. 55: 55: Total charge -6.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 55: 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 25 donors and 23 acceptors were found. 55: There are 41 hydrogen bonds 55: Will use HISE for residue 8 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS3 HIS8 55: SG9 NE251 55: HIS8 NE251 1.055 55: MET12 SD83 0.763 0.990 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 267 pairs 55: Before cleaning: 312 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 55: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 128 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (128 atoms, 16 residues) 55: 55: Identified residue ALA2 as a starting terminus. 55: 55: Identified residue SER17 as a ending terminus. 55: Start terminus ALA-2: NH3+ 55: End terminus SER-17: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 167 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 174, now 169 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 90 dihedrals, 79 impropers, 245 angles 55: 267 pairs, 169 bonds and 0 virtual sites 55: 55: Total mass 1846.116 a.m.u. 55: 55: Total charge 0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 55: 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 30 donors and 22 acceptors were found. 55: There are 36 hydrogen bonds 55: Will use HISE for residue 29 55: Will use HISE for residue 32 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS27 HIS29 55: SG90 NE2111 55: HIS29 NE2111 0.987 55: HIS32 NE2135 1.590 1.155 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 273 pairs 55: Before cleaning: 443 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 55: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 149 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (149 atoms, 16 residues) 55: 55: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue THR18 as a starting terminus. 55: 55: Identified residue PHE33 as a ending terminus. 55: Start terminus THR-18: NH3+ 55: End terminus PHE-33: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 206 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 220, now 215 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 93 dihedrals, 138 impropers, 324 angles 55: 273 pairs, 215 bonds and 0 virtual sites 55: 55: Total mass 2088.361 a.m.u. 55: 55: Total charge 1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 55: 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 22 acceptors were found. 55: There are 26 hydrogen bonds 55: Will use HISE for residue 45 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS45 55: NE295 55: MET46 SD102 1.078 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 242 pairs 55: Before cleaning: 356 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 55: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 132 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (132 atoms, 16 residues) 55: 55: Identified residue ALA34 as a starting terminus. 55: 55: Identified residue ALA49 as a ending terminus. 55: Start terminus ALA-34: NH3+ 55: End terminus ALA-49: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 170 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 181, now 176 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 81 dihedrals, 104 impropers, 264 angles 55: 242 pairs, 176 bonds and 0 virtual sites 55: 55: Total mass 1861.132 a.m.u. 55: 55: Total charge -1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 55: 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 21 acceptors were found. 55: There are 30 hydrogen bonds 55: Will use HISE for residue 60 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS60 55: NE285 55: CYS62 SG98 0.803 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 232 pairs 55: Before cleaning: 306 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 55: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 117 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (117 atoms, 16 residues) 55: 55: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue LYS50 as a starting terminus. 55: 55: Identified residue PRO65 as a ending terminus. 55: Start terminus LYS-50: NH3+ 55: End terminus PRO-65: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 152 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 161, now 156 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 78 dihedrals, 82 impropers, 231 angles 55: 232 pairs, 156 bonds and 0 virtual sites 55: 55: Total mass 1662.887 a.m.u. 55: 55: Total charge -0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 55: 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 89 donors and 98 acceptors were found. 55: There are 129 hydrogen bonds 55: Will use HISE for residue 31 55: Will use HISE for residue 51 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS25 HIS31 HIS51 55: SG14 NE264 NE2226 55: HIS31 NE264 1.921 55: HIS51 NE2226 1.498 2.650 55: CYS80 SG477 0.207 1.984 1.570 55: Linking CYS-25 SG-14 and CYS-80 SG-477... 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 972 pairs 55: Before cleaning: 1270 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 55: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 55: 55: chain #res #atoms 55: 55: 1 'A' 58 488 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 'A' (488 atoms, 58 residues) 55: 55: Identified residue ASN24 as a starting terminus. 55: 55: Identified residue ARG81 as a ending terminus. 55: Start terminus ASN-24: NH3+ 55: End terminus ARG-81: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 58 residues with 639 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 659, now 654 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 321 dihedrals, 354 impropers, 963 angles 55: 972 pairs, 654 bonds and 0 virtual sites 55: 55: Total mass 6908.582 a.m.u. 55: 55: Total charge -6.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 55: 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 25 donors and 23 acceptors were found. 55: There are 41 hydrogen bonds 55: Will use HISE for residue 8 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS3 HIS8 55: SG9 NE251 55: HIS8 NE251 1.055 55: MET12 SD83 0.763 0.990 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 39 virtual sites 55: Added 4 dummy masses 55: Added 8 new constraints 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 267 pairs 55: Before cleaning: 312 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 55: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 128 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (128 atoms, 16 residues) 55: 55: Identified residue ALA2 as a starting terminus. 55: 55: Identified residue SER17 as a ending terminus. 55: Start terminus ALA-2: NH3+ 55: End terminus SER-17: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 167 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 174, now 169 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 90 dihedrals, 79 impropers, 245 angles 55: 267 pairs, 169 bonds and 39 virtual sites 55: 55: Total mass 1846.116 a.m.u. 55: 55: Total charge 0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 55: 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 30 donors and 22 acceptors were found. 55: There are 36 hydrogen bonds 55: Will use HISE for residue 29 55: Will use HISE for residue 32 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS27 HIS29 55: SG90 NE2111 55: HIS29 NE2111 0.987 55: HIS32 NE2135 1.590 1.155 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 57 virtual sites 55: Added 4 dummy masses 55: Added 10 new constraints 55: 55: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 273 pairs 55: Before cleaning: 443 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 55: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 149 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (149 atoms, 16 residues) 55: 55: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue THR18 as a starting terminus. 55: 55: Identified residue PHE33 as a ending terminus. 55: Start terminus THR-18: NH3+ 55: End terminus PHE-33: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 206 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 220, now 215 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 93 dihedrals, 138 impropers, 324 angles 55: 273 pairs, 215 bonds and 55 virtual sites 55: 55: Total mass 2088.361 a.m.u. 55: 55: Total charge 1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 55: 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 22 acceptors were found. 55: There are 26 hydrogen bonds 55: Will use HISE for residue 45 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS45 55: NE295 55: MET46 SD102 1.078 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 38 virtual sites 55: Added 4 dummy masses 55: Added 8 new constraints 55: 55: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 242 pairs 55: Before cleaning: 356 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 55: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 132 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (132 atoms, 16 residues) 55: 55: Identified residue ALA34 as a starting terminus. 55: 55: Identified residue ALA49 as a ending terminus. 55: Start terminus ALA-34: NH3+ 55: End terminus ALA-49: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 170 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 181, now 176 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 81 dihedrals, 104 impropers, 264 angles 55: 242 pairs, 176 bonds and 38 virtual sites 55: 55: Total mass 1861.132 a.m.u. 55: 55: Total charge -1.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 55: 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 22 donors and 21 acceptors were found. 55: There are 30 hydrogen bonds 55: Will use HISE for residue 60 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: HIS60 55: NE285 55: CYS62 SG98 0.803 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 35 virtual sites 55: Added 4 dummy masses 55: Added 10 new constraints 55: 55: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 232 pairs 55: Before cleaning: 306 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 55: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 55: 55: chain #res #atoms 55: 55: 1 ' ' 16 117 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 (117 atoms, 16 residues) 55: 55: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 55: 55: Identified residue LYS50 as a starting terminus. 55: 55: Identified residue PRO65 as a ending terminus. 55: Start terminus LYS-50: NH3+ 55: End terminus PRO-65: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 16 residues with 152 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 161, now 156 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 78 dihedrals, 82 impropers, 231 angles 55: 232 pairs, 156 bonds and 33 virtual sites 55: 55: Total mass 1662.887 a.m.u. 55: 55: Total charge -0.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 55: 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 55: Analysing hydrogen-bonding network for automated assignment of histidine 55: protonation. 89 donors and 98 acceptors were found. 55: There are 129 hydrogen bonds 55: Will use HISE for residue 31 55: Will use HISE for residue 51 55: 9 out of 9 lines of specbond.dat converted successfully 55: Special Atom Distance matrix: 55: CYS25 HIS31 HIS51 55: SG14 NE264 NE2226 55: HIS31 NE264 1.921 55: HIS51 NE2226 1.498 2.650 55: CYS80 SG477 0.207 1.984 1.570 55: Linking CYS-25 SG-14 and CYS-80 SG-477... 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: 55: WARNING: Duplicate line found in or between hackblock and rtp entries 55: 55: Marked 150 virtual sites 55: Added 10 dummy masses 55: Added 29 new constraints 55: 55: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom H used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: 55: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 55: to an entry in the topology database, but the atom O used in 55: an interaction of type angle in that entry is not found in the 55: input file. Perhaps your atom and/or residue naming needs to be 55: fixed. 55: 55: 55: Before cleaning: 972 pairs 55: Before cleaning: 1270 dihedrals 55: Using the Gromos53a6 force field in directory gromos53a6.ff 55: 55: going to rename gromos53a6.ff/aminoacids.r2b 55: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 55: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 55: 55: Analyzing pdb file 55: Splitting chemical chains based on TER records or chain id changing. 55: 55: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 55: 55: chain #res #atoms 55: 55: 1 'A' 58 488 55: 55: All occupancies are one 55: 55: Reading residue database... (Gromos53a6) 55: 55: Using default: not generating all possible dihedrals 55: 55: Using default: excluding 3 bonded neighbors 55: 55: Using default: generating 1,4 H--H interactions 55: 55: Using default: removing proper dihedrals found on the same bond as a proper dihedral 55: 55: Processing chain 1 'A' (488 atoms, 58 residues) 55: 55: Identified residue ASN24 as a starting terminus. 55: 55: Identified residue ARG81 as a ending terminus. 55: Start terminus ASN-24: NH3+ 55: End terminus ARG-81: COO- 55: 55: Checking for duplicate atoms.... 55: 55: Generating any missing hydrogen atoms and/or adding termini. 55: 55: Now there are 58 residues with 639 atoms 55: 55: Making bonds... 55: 55: Number of bonds was 659, now 654 55: 55: Generating angles, dihedrals and pairs... 55: 55: Making cmap torsions... 55: 55: There are 321 dihedrals, 354 impropers, 963 angles 55: 972 pairs, 654 bonds and 141 virtual sites 55: 55: Total mass 6908.582 a.m.u. 55: 55: Total charge -6.000 e 55: 55: Writing topology 55: 55: Writing coordinate file... 55: 55: --------- PLEASE NOTE ------------ 55: 55: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 55: 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) 55: [----------] 20 tests from G53a6/Pdb2gmxTest (551 ms total) 55: 55: [----------] Global test environment tear-down 55: [==========] 40 tests from 2 test suites ran. (1114 ms total) 55: [ PASSED ] 40 tests. 55/92 Test #55: Pdb2gmx2Test .............................. Passed 1.13 sec test 56 Start 56: Pdb2gmx3Test 56: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/pdb2gmx3-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/Pdb2gmx3Test.xml" 56: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests 56: Test timeout computed to be: 1920 56: [==========] Running 39 tests from 6 test suites. 56: [----------] Global test environment set-up. 56: [----------] 10 tests from Amber/Pdb2gmxTest 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 25 donors and 23 acceptors were found. 56: There are 41 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 56: Before cleaning: 653 pairs 56: Before cleaning: 691 dihedrals 56: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 56: 56: going to rename amber99sb-ildn.ff/aminoacids.r2b 56: 56: going to rename amber99sb-ildn.ff/dna.r2b 56: 56: going to rename amber99sb-ildn.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 128 56: 56: All occupancies are one 56: 56: Reading residue database... (Amber99sb-ildn) 56: 56: Processing chain 1 (128 atoms, 16 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 252 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 255, now 254 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 691 dihedrals, 51 impropers, 457 angles 56: 650 pairs, 254 bonds and 0 virtual sites 56: 56: Total mass 1846.132 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 56: 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (470 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 30 donors and 22 acceptors were found. 56: There are 36 hydrogen bonds 56: Will use HISE for residue 29 56: Will use HISE for residue 32 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS27 HIS29 56: SG90 NE2111 56: HIS29 NE2111 0.987 56: HIS32 NE2135 1.590 1.155 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 56: Before cleaning: 748 pairs 56: Before cleaning: 788 dihedrals 56: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 56: 56: going to rename amber99sb-ildn.ff/aminoacids.r2b 56: 56: going to rename amber99sb-ildn.ff/dna.r2b 56: 56: going to rename amber99sb-ildn.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 56: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 149 56: 56: All occupancies are one 56: 56: Reading residue database... (Amber99sb-ildn) 56: 56: Processing chain 1 (149 atoms, 16 residues) 56: 56: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue THR18 as a starting terminus. 56: 56: Identified residue PHE33 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 281 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 291, now 290 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 788 dihedrals, 72 impropers, 516 angles 56: 736 pairs, 290 bonds and 0 virtual sites 56: 56: Total mass 2088.366 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 56: 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (56 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 22 acceptors were found. 56: There are 26 hydrogen bonds 56: Will use HISE for residue 45 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS45 56: NE295 56: MET46 SD102 1.078 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 56: Before cleaning: 676 pairs 56: Before cleaning: 727 dihedrals 56: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 56: 56: going to rename amber99sb-ildn.ff/aminoacids.r2b 56: 56: going to rename amber99sb-ildn.ff/dna.r2b 56: 56: going to rename amber99sb-ildn.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 56: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 132 56: 56: All occupancies are one 56: 56: Reading residue database... (Amber99sb-ildn) 56: 56: Processing chain 1 (132 atoms, 16 residues) 56: 56: Identified residue ALA34 as a starting terminus. 56: 56: Identified residue ALA49 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 255 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 262, now 261 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 727 dihedrals, 56 impropers, 472 angles 56: 667 pairs, 261 bonds and 0 virtual sites 56: 56: Total mass 1861.124 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 56: 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (110 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 21 acceptors were found. 56: There are 30 hydrogen bonds 56: Will use HISE for residue 60 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS60 56: NE285 56: CYS62 SG98 0.803 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 56: Before cleaning: 603 pairs 56: Before cleaning: 634 dihedrals 56: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 56: 56: going to rename amber99sb-ildn.ff/aminoacids.r2b 56: 56: going to rename amber99sb-ildn.ff/dna.r2b 56: 56: going to rename amber99sb-ildn.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 56: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 117 56: 56: All occupancies are one 56: 56: Reading residue database... (Amber99sb-ildn) 56: 56: Processing chain 1 (117 atoms, 16 residues) 56: 56: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue LYS50 as a starting terminus. 56: 56: Identified residue PRO65 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 228 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 233, now 232 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 634 dihedrals, 48 impropers, 419 angles 56: 597 pairs, 232 bonds and 0 virtual sites 56: 56: Total mass 1662.888 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 56: 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 89 donors and 98 acceptors were found. 56: There are 129 hydrogen bonds 56: Will use HISE for residue 31 56: Will use HISE for residue 51 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS25 HIS31 HIS51 56: SG14 NE264 NE2226 56: HIS31 NE264 1.921 56: HIS51 NE2226 1.498 2.650 56: CYS80 SG477 0.207 1.984 1.570 56: Linking CYS-25 SG-14 and CYS-80 SG-477... 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 56: Before cleaning: 2499 pairs 56: Before cleaning: 2631 dihedrals 56: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 56: 56: going to rename amber99sb-ildn.ff/aminoacids.r2b 56: 56: going to rename amber99sb-ildn.ff/dna.r2b 56: 56: going to rename amber99sb-ildn.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 56: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 58 488 56: 56: All occupancies are one 56: 56: Reading residue database... (Amber99sb-ildn) 56: 56: Processing chain 1 'A' (488 atoms, 58 residues) 56: 56: Identified residue ASN24 as a starting terminus. 56: 56: Identified residue ARG81 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 58 residues with 936 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 952, now 951 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 2631 dihedrals, 208 impropers, 1704 angles 56: 2469 pairs, 951 bonds and 0 virtual sites 56: 56: Total mass 6908.576 a.m.u. 56: 56: Total charge -6.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 56: 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 25 donors and 23 acceptors were found. 56: There are 41 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 56: Marked 124 virtual sites 56: Added 16 dummy masses 56: Added 26 new constraints 56: Before cleaning: 653 pairs 56: Before cleaning: 691 dihedrals 56: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 56: 56: going to rename amber99sb-ildn.ff/aminoacids.r2b 56: 56: going to rename amber99sb-ildn.ff/dna.r2b 56: 56: going to rename amber99sb-ildn.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 128 56: 56: All occupancies are one 56: 56: Reading residue database... (Amber99sb-ildn) 56: 56: Processing chain 1 (128 atoms, 16 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 252 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 255, now 254 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 691 dihedrals, 51 impropers, 457 angles 56: 650 pairs, 254 bonds and 130 virtual sites 56: 56: Total mass 1846.132 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 56: 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 30 donors and 22 acceptors were found. 56: There are 36 hydrogen bonds 56: Will use HISE for residue 29 56: Will use HISE for residue 32 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS27 HIS29 56: SG90 NE2111 56: HIS29 NE2111 0.987 56: HIS32 NE2135 1.590 1.155 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 56: Marked 132 virtual sites 56: Added 10 dummy masses 56: Added 19 new constraints 56: Before cleaning: 748 pairs 56: Before cleaning: 788 dihedrals 56: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 56: 56: going to rename amber99sb-ildn.ff/aminoacids.r2b 56: 56: going to rename amber99sb-ildn.ff/dna.r2b 56: 56: going to rename amber99sb-ildn.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 56: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 149 56: 56: All occupancies are one 56: 56: Reading residue database... (Amber99sb-ildn) 56: 56: Processing chain 1 (149 atoms, 16 residues) 56: 56: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue THR18 as a starting terminus. 56: 56: Identified residue PHE33 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 281 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 291, now 290 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 788 dihedrals, 72 impropers, 516 angles 56: 736 pairs, 290 bonds and 133 virtual sites 56: 56: Total mass 2088.366 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 56: 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 22 acceptors were found. 56: There are 26 hydrogen bonds 56: Will use HISE for residue 45 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS45 56: NE295 56: MET46 SD102 1.078 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 56: Marked 123 virtual sites 56: Added 22 dummy masses 56: Added 35 new constraints 56: Before cleaning: 676 pairs 56: Before cleaning: 727 dihedrals 56: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 56: 56: going to rename amber99sb-ildn.ff/aminoacids.r2b 56: 56: going to rename amber99sb-ildn.ff/dna.r2b 56: 56: going to rename amber99sb-ildn.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 56: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 132 56: 56: All occupancies are one 56: 56: Reading residue database... (Amber99sb-ildn) 56: 56: Processing chain 1 (132 atoms, 16 residues) 56: 56: Identified residue ALA34 as a starting terminus. 56: 56: Identified residue ALA49 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 255 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 262, now 261 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 727 dihedrals, 56 impropers, 472 angles 56: 667 pairs, 261 bonds and 132 virtual sites 56: 56: Total mass 1861.124 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 56: 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 21 acceptors were found. 56: There are 30 hydrogen bonds 56: Will use HISE for residue 60 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS60 56: NE285 56: CYS62 SG98 0.803 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 56: Marked 111 virtual sites 56: Added 18 dummy masses 56: Added 31 new constraints 56: Before cleaning: 603 pairs 56: Before cleaning: 634 dihedrals 56: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 56: 56: going to rename amber99sb-ildn.ff/aminoacids.r2b 56: 56: going to rename amber99sb-ildn.ff/dna.r2b 56: 56: going to rename amber99sb-ildn.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 56: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 117 56: 56: All occupancies are one 56: 56: Reading residue database... (Amber99sb-ildn) 56: 56: Processing chain 1 (117 atoms, 16 residues) 56: 56: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue LYS50 as a starting terminus. 56: 56: Identified residue PRO65 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 228 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 233, now 232 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 634 dihedrals, 48 impropers, 419 angles 56: 597 pairs, 232 bonds and 116 virtual sites 56: 56: Total mass 1662.888 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 56: 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 89 donors and 98 acceptors were found. 56: There are 129 hydrogen bonds 56: Will use HISE for residue 31 56: Will use HISE for residue 51 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS25 HIS31 HIS51 56: SG14 NE264 NE2226 56: HIS31 NE264 1.921 56: HIS51 NE2226 1.498 2.650 56: CYS80 SG477 0.207 1.984 1.570 56: Linking CYS-25 SG-14 and CYS-80 SG-477... 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 56: Marked 447 virtual sites 56: Added 58 dummy masses 56: Added 101 new constraints 56: Before cleaning: 2499 pairs 56: Before cleaning: 2631 dihedrals 56: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 56: 56: going to rename amber99sb-ildn.ff/aminoacids.r2b 56: 56: going to rename amber99sb-ildn.ff/dna.r2b 56: 56: going to rename amber99sb-ildn.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 56: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 58 488 56: 56: All occupancies are one 56: 56: Reading residue database... (Amber99sb-ildn) 56: 56: Processing chain 1 'A' (488 atoms, 58 residues) 56: 56: Identified residue ASN24 as a starting terminus. 56: 56: Identified residue ARG81 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 58 residues with 936 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 952, now 951 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 2631 dihedrals, 208 impropers, 1704 angles 56: 2469 pairs, 951 bonds and 462 virtual sites 56: 56: Total mass 6908.576 a.m.u. 56: 56: Total charge -6.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 56: 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (63 ms) 56: [----------] 10 tests from Amber/Pdb2gmxTest (888 ms total) 56: 56: [----------] 1 test from AmberTip4p/Pdb2gmxTest 56: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 56: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 56: 56: going to rename amber99sb-ildn.ff/aminoacids.r2b 56: 56: going to rename amber99sb-ildn.ff/dna.r2b 56: 56: going to rename amber99sb-ildn.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/tip4p.pdb... 56: Read 'TIP4p ice to test that MW is handled correctly', 4 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 0 chains and 1 blocks of water and 2 residues with 4 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 2 4 (only water) 56: 56: All occupancies are one 56: 56: Reading residue database... (Amber99sb-ildn) 56: 56: Processing chain 1 (4 atoms, 2 residues) 56: 56: Problem with chain definition, or missing terminal residues. This chain does not appear to contain a recognized chain molecule. If this is incorrect, you can edit residuetypes.dat to modify the behavior. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 2 residues with 8 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 4, now 4 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 0 dihedrals, 0 impropers, 2 angles 56: 0 pairs, 4 bonds and 0 virtual sites 56: 56: Total mass 36.032 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/tip4p.pdb. 56: 56: The Amber99sb-ildn force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (12 ms) 56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (12 ms total) 56: 56: [----------] 12 tests from Charmm/Pdb2gmxTest 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 25 donors and 23 acceptors were found. 56: There are 41 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 653 pairs 56: Before cleaning: 663 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 128 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 (128 atoms, 16 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 252 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 254, now 254 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 14 cmap torsion pairs 56: 56: There are 663 dihedrals, 48 impropers, 457 angles 56: 650 pairs, 254 bonds and 0 virtual sites 56: 56: Total mass 1846.115 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 30 donors and 22 acceptors were found. 56: There are 36 hydrogen bonds 56: Will use HISE for residue 29 56: Will use HISE for residue 32 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS27 HIS29 56: SG90 NE2111 56: HIS29 NE2111 0.987 56: HIS32 NE2135 1.590 1.155 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 748 pairs 56: Before cleaning: 778 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 56: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 149 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 (149 atoms, 16 residues) 56: 56: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue THR18 as a starting terminus. 56: 56: Identified residue PHE33 as a ending terminus. 56: Start terminus THR-18: NH3+ 56: End terminus PHE-33: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 281 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 290, now 290 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 14 cmap torsion pairs 56: 56: There are 778 dihedrals, 49 impropers, 516 angles 56: 736 pairs, 290 bonds and 0 virtual sites 56: 56: Total mass 2088.361 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 22 acceptors were found. 56: There are 26 hydrogen bonds 56: Will use HISE for residue 45 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS45 56: NE295 56: MET46 SD102 1.078 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 676 pairs 56: Before cleaning: 696 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 56: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 132 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 (132 atoms, 16 residues) 56: 56: Identified residue ALA34 as a starting terminus. 56: 56: Identified residue ALA49 as a ending terminus. 56: Start terminus ALA-34: NH3+ 56: End terminus ALA-49: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 255 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 261, now 261 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 14 cmap torsion pairs 56: 56: There are 696 dihedrals, 39 impropers, 472 angles 56: 667 pairs, 261 bonds and 0 virtual sites 56: 56: Total mass 1861.130 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 21 acceptors were found. 56: There are 30 hydrogen bonds 56: Will use HISE for residue 60 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS60 56: NE285 56: CYS62 SG98 0.803 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 603 pairs 56: Before cleaning: 618 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 56: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 117 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 (117 atoms, 16 residues) 56: 56: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue LYS50 as a starting terminus. 56: 56: Identified residue PRO65 as a ending terminus. 56: Start terminus LYS-50: NH3+ 56: End terminus PRO-65: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 228 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 232, now 232 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 14 cmap torsion pairs 56: 56: There are 618 dihedrals, 38 impropers, 419 angles 56: 597 pairs, 232 bonds and 0 virtual sites 56: 56: Total mass 1662.885 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 89 donors and 98 acceptors were found. 56: There are 129 hydrogen bonds 56: Will use HISE for residue 31 56: Will use HISE for residue 51 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS25 HIS31 HIS51 56: SG14 NE264 NE2226 56: HIS31 NE264 1.921 56: HIS51 NE2226 1.498 2.650 56: CYS80 SG477 0.207 1.984 1.570 56: Linking CYS-25 SG-14 and CYS-80 SG-477... 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 2499 pairs 56: Before cleaning: 2524 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 56: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 58 488 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (488 atoms, 58 residues) 56: 56: Identified residue ASN24 as a starting terminus. 56: 56: Identified residue ARG81 as a ending terminus. 56: Start terminus ASN-24: NH3+ 56: End terminus ARG-81: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 58 residues with 936 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 951, now 951 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 56 cmap torsion pairs 56: 56: There are 2524 dihedrals, 149 impropers, 1704 angles 56: 2469 pairs, 951 bonds and 0 virtual sites 56: 56: Total mass 6908.566 a.m.u. 56: 56: Total charge -6.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 39 pairs 56: Before cleaning: 39 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/monomer.pdb... 56: Read 'GLU', 9 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 1 residues with 9 atoms 56: 56: chain #res #atoms 56: 56: 1 'X' 1 9 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'X' (9 atoms, 1 residues) 56: 56: Identified residue GLU1 as a starting terminus. 56: 56: Identified residue GLU1 as a ending terminus. 56: Start terminus GLU-1: NH3+ 56: End terminus GLU-1: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 1 residues with 18 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 17, now 17 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 39 dihedrals, 2 impropers, 30 angles 56: 39 pairs, 17 bonds and 0 virtual sites 56: 56: Total mass 146.123 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/monomer.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (12 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 25 donors and 23 acceptors were found. 56: There are 41 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Marked 124 virtual sites 56: Added 16 dummy masses 56: Added 26 new constraints 56: Before cleaning: 653 pairs 56: Before cleaning: 663 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 128 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 (128 atoms, 16 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 252 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 254, now 254 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 14 cmap torsion pairs 56: 56: There are 663 dihedrals, 48 impropers, 457 angles 56: 650 pairs, 254 bonds and 130 virtual sites 56: 56: Total mass 1846.115 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 30 donors and 22 acceptors were found. 56: There are 36 hydrogen bonds 56: Will use HISE for residue 29 56: Will use HISE for residue 32 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS27 HIS29 56: SG90 NE2111 56: HIS29 NE2111 0.987 56: HIS32 NE2135 1.590 1.155 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Marked 132 virtual sites 56: Added 10 dummy masses 56: Added 19 new constraints 56: Before cleaning: 748 pairs 56: Before cleaning: 778 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 56: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 149 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 (149 atoms, 16 residues) 56: 56: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue THR18 as a starting terminus. 56: 56: Identified residue PHE33 as a ending terminus. 56: Start terminus THR-18: NH3+ 56: End terminus PHE-33: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 281 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 290, now 290 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 14 cmap torsion pairs 56: 56: There are 778 dihedrals, 49 impropers, 516 angles 56: 736 pairs, 290 bonds and 133 virtual sites 56: 56: Total mass 2088.361 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 22 acceptors were found. 56: There are 26 hydrogen bonds 56: Will use HISE for residue 45 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS45 56: NE295 56: MET46 SD102 1.078 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Marked 123 virtual sites 56: Added 22 dummy masses 56: Added 35 new constraints 56: Before cleaning: 676 pairs 56: Before cleaning: 696 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 56: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 132 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 (132 atoms, 16 residues) 56: 56: Identified residue ALA34 as a starting terminus. 56: 56: Identified residue ALA49 as a ending terminus. 56: Start terminus ALA-34: NH3+ 56: End terminus ALA-49: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 255 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 261, now 261 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 14 cmap torsion pairs 56: 56: There are 696 dihedrals, 39 impropers, 472 angles 56: 667 pairs, 261 bonds and 132 virtual sites 56: 56: Total mass 1861.130 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 21 acceptors were found. 56: There are 30 hydrogen bonds 56: Will use HISE for residue 60 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS60 56: NE285 56: CYS62 SG98 0.803 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Marked 111 virtual sites 56: Added 18 dummy masses 56: Added 31 new constraints 56: Before cleaning: 603 pairs 56: Before cleaning: 618 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 56: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 117 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 (117 atoms, 16 residues) 56: 56: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue LYS50 as a starting terminus. 56: 56: Identified residue PRO65 as a ending terminus. 56: Start terminus LYS-50: NH3+ 56: End terminus PRO-65: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 228 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 232, now 232 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 14 cmap torsion pairs 56: 56: There are 618 dihedrals, 38 impropers, 419 angles 56: 597 pairs, 232 bonds and 116 virtual sites 56: 56: Total mass 1662.885 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 89 donors and 98 acceptors were found. 56: There are 129 hydrogen bonds 56: Will use HISE for residue 31 56: Will use HISE for residue 51 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS25 HIS31 HIS51 56: SG14 NE264 NE2226 56: HIS31 NE264 1.921 56: HIS51 NE2226 1.498 2.650 56: CYS80 SG477 0.207 1.984 1.570 56: Linking CYS-25 SG-14 and CYS-80 SG-477... 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Marked 447 virtual sites 56: Added 58 dummy masses 56: Added 101 new constraints 56: Before cleaning: 2499 pairs 56: Before cleaning: 2524 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 56: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 58 488 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (488 atoms, 58 residues) 56: 56: Identified residue ASN24 as a starting terminus. 56: 56: Identified residue ARG81 as a ending terminus. 56: Start terminus ASN-24: NH3+ 56: End terminus ARG-81: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 58 residues with 936 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 951, now 951 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 56 cmap torsion pairs 56: 56: There are 2524 dihedrals, 149 impropers, 1704 angles 56: 2469 pairs, 951 bonds and 462 virtual sites 56: 56: Total mass 6908.566 a.m.u. 56: 56: Total charge -6.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Marked 8 virtual sites 56: Added 2 dummy masses 56: Added 3 new constraints 56: Before cleaning: 39 pairs 56: Before cleaning: 39 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/monomer.pdb... 56: Read 'GLU', 9 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 1 residues with 9 atoms 56: 56: chain #res #atoms 56: 56: 1 'X' 1 9 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'X' (9 atoms, 1 residues) 56: 56: Identified residue GLU1 as a starting terminus. 56: 56: Identified residue GLU1 as a ending terminus. 56: Start terminus GLU-1: NH3+ 56: End terminus GLU-1: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 1 residues with 18 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 17, now 17 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 39 dihedrals, 2 impropers, 30 angles 56: 39 pairs, 17 bonds and 9 virtual sites 56: 56: Total mass 146.123 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/monomer.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (12 ms) 56: [----------] 12 tests from Charmm/Pdb2gmxTest (322 ms total) 56: 56: [----------] 8 tests from ChainSep/Pdb2gmxTest 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 25 donors and 23 acceptors were found. 56: There are 41 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 651 pairs 56: Before cleaning: 661 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on changing chain id only (ignoring TER records). 56: 56: Merged chains into joint molecule definitions at 2 places. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 127 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 16 127 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (127 atoms, 16 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue GLU5 as a ending terminus. 56: 56: Identified residue PHE6 as a starting terminus. 56: 56: Identified residue MET12 as a ending terminus. 56: 56: Identified residue ASN13 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus GLU-5: COO- 56: Start terminus PHE-6: NH3+ 56: End terminus MET-12: COO- 56: Start terminus ASN-13: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 258 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 258, now 258 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 10 cmap torsion pairs 56: 56: There are 661 dihedrals, 46 impropers, 463 angles 56: 648 pairs, 258 bonds and 0 virtual sites 56: 56: Total mass 1882.146 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (21 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 123 pairs 56: Before cleaning: 123 dihedrals 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 10 donors and 7 acceptors were found. 56: There are 7 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS8 56: NE223 56: MET12 SD55 0.990 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 317 pairs 56: Before cleaning: 322 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 211 pairs 56: Before cleaning: 216 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on changing chain id only (ignoring TER records). 56: 56: There are 3 chains and 0 blocks of water and 16 residues with 127 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 4 28 56: 56: 2 'B' 7 58 56: 56: 3 'C' 5 41 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (28 atoms, 4 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue GLU5 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus GLU-5: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 4 residues with 51 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 50, now 50 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 2 cmap torsion pairs 56: 56: There are 123 dihedrals, 9 impropers, 88 angles 56: 123 pairs, 50 bonds and 0 virtual sites 56: 56: Total mass 434.421 a.m.u. 56: 56: Total charge -2.000 e 56: 56: Writing topology 56: 56: Processing chain 2 'B' (58 atoms, 7 residues) 56: 56: Identified residue PHE6 as a starting terminus. 56: 56: Identified residue MET12 as a ending terminus. 56: Start terminus PHE-6: NH3+ 56: End terminus MET-12: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 7 residues with 124 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 125, now 125 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 5 cmap torsion pairs 56: 56: There are 322 dihedrals, 19 impropers, 227 angles 56: 314 pairs, 125 bonds and 0 virtual sites 56: 56: Total mass 846.083 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Processing chain 3 'C' (41 atoms, 5 residues) 56: 56: Identified residue ASN13 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ASN-13: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 5 residues with 83 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 83, now 83 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 3 cmap torsion pairs 56: 56: There are 216 dihedrals, 18 impropers, 148 angles 56: 211 pairs, 83 bonds and 0 virtual sites 56: 56: Total mass 601.643 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Including chain 1 in system: 51 atoms 4 residues 56: 56: Including chain 2 in system: 124 atoms 7 residues 56: 56: Including chain 3 in system: 83 atoms 5 residues 56: 56: Now there are 258 atoms and 16 residues 56: 56: Total mass in system 1882.146 a.m.u. 56: 56: Total charge in system 0.000 e 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (21 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 25 donors and 23 acceptors were found. 56: There are 41 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 651 pairs 56: Before cleaning: 661 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records only (ignoring chain id). 56: 56: Merged chains into joint molecule definitions at 2 places. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 127 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 16 127 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (127 atoms, 16 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue ILE9 as a ending terminus. 56: 56: Identified residue LYS10 as a starting terminus. 56: 56: Identified residue MET12 as a ending terminus. 56: 56: Identified residue ASN13 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus ILE-9: COO- 56: Start terminus LYS-10: NH3+ 56: End terminus MET-12: COO- 56: Start terminus ASN-13: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 258 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 258, now 258 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 10 cmap torsion pairs 56: 56: There are 661 dihedrals, 46 impropers, 463 angles 56: 648 pairs, 258 bonds and 0 virtual sites 56: 56: Total mass 1882.146 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 10 donors and 12 acceptors were found. 56: There are 13 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 56: SG9 56: HIS8 NE251 1.055 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 288 pairs 56: Before cleaning: 293 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 152 pairs 56: Before cleaning: 152 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 211 pairs 56: Before cleaning: 216 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records only (ignoring chain id). 56: 56: There are 3 chains and 0 blocks of water and 16 residues with 127 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 8 61 56: 56: 2 'B' 3 25 56: 56: 3 'C' 5 41 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (61 atoms, 8 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue ILE9 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus ILE-9: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 8 residues with 114 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 115, now 115 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 6 cmap torsion pairs 56: 56: There are 293 dihedrals, 23 impropers, 203 angles 56: 285 pairs, 115 bonds and 0 virtual sites 56: 56: Total mass 888.952 a.m.u. 56: 56: Total charge -2.000 e 56: 56: Writing topology 56: 56: Processing chain 2 'B' (25 atoms, 3 residues) 56: 56: Identified residue LYS10 as a starting terminus. 56: 56: Identified residue MET12 as a ending terminus. 56: Start terminus LYS-10: NH3+ 56: End terminus MET-12: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 3 residues with 61 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 60, now 60 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 1 cmap torsion pairs 56: 56: There are 152 dihedrals, 5 impropers, 112 angles 56: 152 pairs, 60 bonds and 0 virtual sites 56: 56: Total mass 391.552 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Processing chain 3 'C' (41 atoms, 5 residues) 56: 56: Identified residue ASN13 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ASN-13: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 5 residues with 83 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 83, now 83 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 3 cmap torsion pairs 56: 56: There are 216 dihedrals, 18 impropers, 148 angles 56: 211 pairs, 83 bonds and 0 virtual sites 56: 56: Total mass 601.643 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Including chain 1 in system: 114 atoms 8 residues 56: 56: Including chain 2 in system: 61 atoms 3 residues 56: 56: Including chain 3 in system: 83 atoms 5 residues 56: 56: Now there are 258 atoms and 16 residues 56: 56: Total mass in system 1882.146 a.m.u. 56: 56: Total charge in system 0.000 e 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 25 donors and 23 acceptors were found. 56: There are 41 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 650 pairs 56: Before cleaning: 660 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: Merged chains into joint molecule definitions at 3 places. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 127 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 16 127 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (127 atoms, 16 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue GLU5 as a ending terminus. 56: 56: Identified residue PHE6 as a starting terminus. 56: 56: Identified residue ILE9 as a ending terminus. 56: 56: Identified residue LYS10 as a starting terminus. 56: 56: Identified residue MET12 as a ending terminus. 56: 56: Identified residue ASN13 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus GLU-5: COO- 56: Start terminus PHE-6: NH3+ 56: End terminus ILE-9: COO- 56: Start terminus LYS-10: NH3+ 56: End terminus MET-12: COO- 56: Start terminus ASN-13: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 261 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 260, now 260 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 8 cmap torsion pairs 56: 56: There are 660 dihedrals, 45 impropers, 466 angles 56: 647 pairs, 260 bonds and 0 virtual sites 56: 56: Total mass 1900.162 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: Chain identifier 'B' is used in two non-sequential blocks. They will be treated as separate chains unless you reorder your file. 56: 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 123 pairs 56: Before cleaning: 123 dihedrals 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 6 donors and 4 acceptors were found. 56: There are 3 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 164 pairs 56: Before cleaning: 169 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 152 pairs 56: Before cleaning: 152 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 211 pairs 56: Before cleaning: 216 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: Chain identifier 'B' is used in two non-sequential blocks. They will be treated as separate chains unless you reorder your file. 56: 56: There are 4 chains and 0 blocks of water and 16 residues with 127 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 4 28 56: 56: 2 'B' 4 33 56: 56: 3 'B' 3 25 56: 56: 4 'C' 5 41 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (28 atoms, 4 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue GLU5 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus GLU-5: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 4 residues with 51 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 50, now 50 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 2 cmap torsion pairs 56: 56: There are 123 dihedrals, 9 impropers, 88 angles 56: 123 pairs, 50 bonds and 0 virtual sites 56: 56: Total mass 434.421 a.m.u. 56: 56: Total charge -2.000 e 56: 56: Writing topology 56: 56: Processing chain 2 'B' (33 atoms, 4 residues) 56: 56: Identified residue PHE6 as a starting terminus. 56: 56: Identified residue ILE9 as a ending terminus. 56: Start terminus PHE-6: NH3+ 56: End terminus ILE-9: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 4 residues with 66 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 67, now 67 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 2 cmap torsion pairs 56: 56: There are 169 dihedrals, 13 impropers, 118 angles 56: 161 pairs, 67 bonds and 0 virtual sites 56: 56: Total mass 472.547 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Processing chain 3 'B' (25 atoms, 3 residues) 56: 56: Identified residue LYS10 as a starting terminus. 56: 56: Identified residue MET12 as a ending terminus. 56: Start terminus LYS-10: NH3+ 56: End terminus MET-12: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 3 residues with 61 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 60, now 60 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 1 cmap torsion pairs 56: 56: There are 152 dihedrals, 5 impropers, 112 angles 56: 152 pairs, 60 bonds and 0 virtual sites 56: 56: Total mass 391.552 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Processing chain 4 'C' (41 atoms, 5 residues) 56: 56: Identified residue ASN13 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ASN-13: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 5 residues with 83 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 83, now 83 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 3 cmap torsion pairs 56: 56: There are 216 dihedrals, 18 impropers, 148 angles 56: 211 pairs, 83 bonds and 0 virtual sites 56: 56: Total mass 601.643 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Including chain 1 in system: 51 atoms 4 residues 56: 56: Including chain 2 in system: 66 atoms 4 residues 56: 56: Including chain 3 in system: 61 atoms 3 residues 56: 56: Including chain 4 in system: 83 atoms 5 residues 56: 56: Now there are 261 atoms and 16 residues 56: 56: Total mass in system 1900.162 a.m.u. 56: 56: Total charge in system 0.000 e 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (20 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 25 donors and 23 acceptors were found. 56: There are 41 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 652 pairs 56: Before cleaning: 662 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records and chain id changing. 56: 56: Merged chains into joint molecule definitions at 1 places. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 127 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 16 127 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (127 atoms, 16 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue MET12 as a ending terminus. 56: 56: Identified residue ASN13 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus MET-12: COO- 56: Start terminus ASN-13: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 255 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 256, now 256 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 12 cmap torsion pairs 56: 56: There are 662 dihedrals, 47 impropers, 460 angles 56: 649 pairs, 256 bonds and 0 virtual sites 56: 56: Total mass 1864.131 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (22 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 14 donors and 15 acceptors were found. 56: There are 20 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 441 pairs 56: Before cleaning: 446 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 211 pairs 56: Before cleaning: 216 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records and chain id changing. 56: 56: There are 2 chains and 0 blocks of water and 16 residues with 127 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 11 86 56: 56: 2 'C' 5 41 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (86 atoms, 11 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue MET12 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus MET-12: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 11 residues with 172 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 173, now 173 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 9 cmap torsion pairs 56: 56: There are 446 dihedrals, 29 impropers, 312 angles 56: 438 pairs, 173 bonds and 0 virtual sites 56: 56: Total mass 1262.488 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Processing chain 2 'C' (41 atoms, 5 residues) 56: 56: Identified residue ASN13 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ASN-13: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 5 residues with 83 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 83, now 83 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 3 cmap torsion pairs 56: 56: There are 216 dihedrals, 18 impropers, 148 angles 56: 211 pairs, 83 bonds and 0 virtual sites 56: 56: Total mass 601.643 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Including chain 1 in system: 172 atoms 11 residues 56: 56: Including chain 2 in system: 83 atoms 5 residues 56: 56: Now there are 255 atoms and 16 residues 56: 56: Total mass in system 1864.131 a.m.u. 56: 56: Total charge in system 0.000 e 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (22 ms) 56: [----------] 8 tests from ChainSep/Pdb2gmxTest (169 ms total) 56: 56: [----------] 4 tests from ChainChanges/Pdb2gmxTest 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 83 pairs 56: Before cleaning: 83 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 145 pairs 56: Before cleaning: 150 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb... 56: Read 'Fragments of peptides and ions', 47 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on changing chain id only (ignoring TER records). 56: 56: There are 2 chains and 0 blocks of water and 6 residues with 47 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 3 19 56: 56: 2 'B' 3 28 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (19 atoms, 3 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue ASP4 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus ASP-4: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 3 residues with 36 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 35, now 35 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 1 cmap torsion pairs 56: 56: There are 83 dihedrals, 6 impropers, 61 angles 56: 83 pairs, 35 bonds and 0 virtual sites 56: 56: Total mass 306.314 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Processing chain 2 'B' (28 atoms, 3 residues) 56: 56: Identified residue THR18 as a starting terminus. 56: 56: Identified residue TRP20 as a ending terminus. 56: Start terminus THR-18: NH3+ 56: End terminus TRP-20: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 3 residues with 57 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 58, now 58 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 1 cmap torsion pairs 56: 56: There are 150 dihedrals, 5 impropers, 103 angles 56: 142 pairs, 58 bonds and 0 virtual sites 56: 56: Total mass 404.468 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Including chain 1 in system: 36 atoms 3 residues 56: 56: Including chain 2 in system: 57 atoms 3 residues 56: 56: Now there are 93 atoms and 6 residues 56: 56: Total mass in system 710.782 a.m.u. 56: 56: Total charge in system -1.000 e 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (16 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 83 pairs 56: Before cleaning: 83 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 145 pairs 56: Before cleaning: 150 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb... 56: Read 'Fragments of peptides and ions', 47 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records only (ignoring chain id). 56: 56: There are 2 chains and 0 blocks of water and 6 residues with 47 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 3 19 56: 56: 2 'B' 3 28 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (19 atoms, 3 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue ASP4 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus ASP-4: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 3 residues with 36 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 35, now 35 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 1 cmap torsion pairs 56: 56: There are 83 dihedrals, 6 impropers, 61 angles 56: 83 pairs, 35 bonds and 0 virtual sites 56: 56: Total mass 306.314 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Processing chain 2 'B' (28 atoms, 3 residues) 56: 56: Identified residue THR18 as a starting terminus. 56: 56: Identified residue TRP20 as a ending terminus. 56: Start terminus THR-18: NH3+ 56: End terminus TRP-20: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 3 residues with 57 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 58, now 58 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 1 cmap torsion pairs 56: 56: There are 150 dihedrals, 5 impropers, 103 angles 56: 142 pairs, 58 bonds and 0 virtual sites 56: 56: Total mass 404.468 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Including chain 1 in system: 36 atoms 3 residues 56: 56: Including chain 2 in system: 57 atoms 3 residues 56: 56: Now there are 93 atoms and 6 residues 56: 56: Total mass in system 710.782 a.m.u. 56: 56: Total charge in system -1.000 e 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (14 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 83 pairs 56: Before cleaning: 83 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 145 pairs 56: Before cleaning: 150 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb... 56: Read 'Fragments of peptides and ions', 47 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 2 chains and 0 blocks of water and 6 residues with 47 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 3 19 56: 56: 2 'B' 3 28 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (19 atoms, 3 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue ASP4 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus ASP-4: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 3 residues with 36 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 35, now 35 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 1 cmap torsion pairs 56: 56: There are 83 dihedrals, 6 impropers, 61 angles 56: 83 pairs, 35 bonds and 0 virtual sites 56: 56: Total mass 306.314 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Processing chain 2 'B' (28 atoms, 3 residues) 56: 56: Identified residue THR18 as a starting terminus. 56: 56: Identified residue TRP20 as a ending terminus. 56: Start terminus THR-18: NH3+ 56: End terminus TRP-20: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 3 residues with 57 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 58, now 58 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 1 cmap torsion pairs 56: 56: There are 150 dihedrals, 5 impropers, 103 angles 56: 142 pairs, 58 bonds and 0 virtual sites 56: 56: Total mass 404.468 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Including chain 1 in system: 36 atoms 3 residues 56: 56: Including chain 2 in system: 57 atoms 3 residues 56: 56: Now there are 93 atoms and 6 residues 56: 56: Total mass in system 710.782 a.m.u. 56: 56: Total charge in system -1.000 e 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (16 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 83 pairs 56: Before cleaning: 83 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 145 pairs 56: Before cleaning: 150 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb... 56: Read 'Fragments of peptides and ions', 47 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records and chain id changing. 56: 56: There are 2 chains and 0 blocks of water and 6 residues with 47 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 3 19 56: 56: 2 'B' 3 28 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (19 atoms, 3 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue ASP4 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus ASP-4: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 3 residues with 36 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 35, now 35 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 1 cmap torsion pairs 56: 56: There are 83 dihedrals, 6 impropers, 61 angles 56: 83 pairs, 35 bonds and 0 virtual sites 56: 56: Total mass 306.314 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Processing chain 2 'B' (28 atoms, 3 residues) 56: 56: Identified residue THR18 as a starting terminus. 56: 56: Identified residue TRP20 as a ending terminus. 56: Start terminus THR-18: NH3+ 56: End terminus TRP-20: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 3 residues with 57 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 58, now 58 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 1 cmap torsion pairs 56: 56: There are 150 dihedrals, 5 impropers, 103 angles 56: 142 pairs, 58 bonds and 0 virtual sites 56: 56: Total mass 404.468 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Writing topology 56: 56: Including chain 1 in system: 36 atoms 3 residues 56: 56: Including chain 2 in system: 57 atoms 3 residues 56: 56: Now there are 93 atoms and 6 residues 56: 56: Total mass in system 710.782 a.m.u. 56: 56: Total charge in system -1.000 e 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) 56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (60 ms total) 56: 56: [----------] 4 tests from Cyclic/Pdb2gmxTest 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: WARNING: all CONECT records are ignored 56: Chain identifier 'Q' is used in two non-sequential blocks. They will be treated as separate chains unless you reorder your file. 56: 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 6040 pairs 56: Before cleaning: 6605 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 6040 pairs 56: Before cleaning: 6605 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-rna.pdb... 56: Read 'L1 RIBOZYME RNA LIGASE', 3087 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: Chain identifier 'Q' is used in two non-sequential blocks. They will be treated as separate chains unless you reorder your file. 56: 56: Moved all the water blocks to the end 56: 56: There are 3 chains and 2 blocks of water and 175 residues with 3087 atoms 56: 56: chain #res #atoms 56: 56: 1 'P' 71 1527 56: 56: 2 'Q' 71 1527 56: 56: 3 'Q' 7 7 56: 56: 4 ' ' 10 10 (only water) 56: 56: 5 ' ' 16 16 (only water) 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'P' (1527 atoms, 71 residues) 56: 56: Identified residue G1 as a starting terminus. 56: 56: Identified residue U71 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 71 residues with 2297 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 2481, now 2481 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 6605 dihedrals, 183 impropers, 4434 angles 56: 5827 pairs, 2481 bonds and 0 virtual sites 56: 56: Total mass 22984.514 a.m.u. 56: 56: Total charge -71.000 e 56: 56: Writing topology 56: 56: Processing chain 2 'Q' (1527 atoms, 71 residues) 56: 56: Identified residue G1 as a starting terminus. 56: 56: Identified residue U71 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 71 residues with 2297 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: Number of bonds was 2481, now 2481 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 6605 dihedrals, 183 impropers, 4434 angles 56: 5827 pairs, 2481 bonds and 0 virtual sites 56: 56: Total mass 22984.514 a.m.u. 56: 56: Total charge -71.000 e 56: 56: Writing topology 56: 56: Processing chain 3 'Q' (7 atoms, 7 residues) 56: 56: Residue MG72 has type 'Ion', assuming it is not linked into a chain. 56: 56: Residue MG73 has type 'Ion', assuming it is not linked into a chain. 56: 56: Residue MG74 has type 'Ion', assuming it is not linked into a chain. 56: 56: Residue MG75 has type 'Ion', assuming it is not linked into a chain. 56: 56: Residue MG76 has type 'Ion', assuming it is not linked into a chain. 56: 56: Disabling further notes about ions. 56: 56: Problem with chain definition, or missing terminal residues. This chain does not appear to contain a recognized chain molecule. If this is incorrect, you can edit residuetypes.dat to modify the behavior. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 7 residues with 7 atoms 56: Chain time... 56: 56: Making bonds... 56: 56: No bonds 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 0 dihedrals, 0 impropers, 0 angles 56: 0 pairs, 0 bonds and 0 virtual sites 56: 56: Total mass 170.135 a.m.u. 56: 56: Total charge 14.000 e 56: 56: Writing topology 56: 56: Processing chain 4 (10 atoms, 10 residues) 56: 56: Problem with chain definition, or missing terminal residues. This chain does not appear to contain a recognized chain molecule. If this is incorrect, you can edit residuetypes.dat to modify the behavior. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 10 residues with 30 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 30, now 30 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 0 dihedrals, 0 impropers, 30 angles 56: 0 pairs, 30 bonds and 0 virtual sites 56: 56: Total mass 180.154 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Processing chain 5 (16 atoms, 16 residues) 56: 56: Problem with chain definition, or missing terminal residues. This chain does not appear to contain a recognized chain molecule. If this is incorrect, you can edit residuetypes.dat to modify the behavior. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 48 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 48, now 48 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 0 dihedrals, 0 impropers, 48 angles 56: 0 pairs, 48 bonds and 0 virtual sites 56: 56: Total mass 288.246 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Including chain 1 in system: 2297 atoms 71 residues 56: 56: Including chain 2 in system: 2297 atoms 71 residues 56: 56: Including chain 3 in system: 7 atoms 7 residues 56: 56: Including chain 4 in system: 30 atoms 10 residues 56: 56: Including chain 5 in system: 48 atoms 16 residues 56: 56: Now there are 4679 atoms and 175 residues 56: 56: Total mass in system 46607.563 a.m.u. 56: 56: Total charge in system -128.000 e 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-rna.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (198 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 2325 pairs 56: Before cleaning: 2325 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-prot.pdb... 56: Read 'CARNOCYCLIN-A', 413 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 60 residues with 413 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 60 413 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (413 atoms, 60 residues) 56: 56: Identified residue LEU1 as a starting terminus. 56: 56: Identified residue LEU60 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 60 residues with 878 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 880, now 880 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 60 cmap torsion pairs 56: 56: There are 2325 dihedrals, 137 impropers, 1614 angles 56: 2319 pairs, 880 bonds and 0 virtual sites 56: 56: Total mass 5866.087 a.m.u. 56: 56: Total charge 4.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-prot.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (47 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: WARNING: all CONECT records are ignored 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 12080 pairs 56: Before cleaning: 13210 dihedrals 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-rna.pdb... 56: Read 'L1 RIBOZYME RNA LIGASE', 3087 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: Moved all the water blocks to the end 56: 56: Merged chains into joint molecule definitions at 2 places. 56: 56: There are 1 chains and 2 blocks of water and 175 residues with 3087 atoms 56: 56: chain #res #atoms 56: 56: 1 'P' 149 3061 56: 56: 2 ' ' 10 10 (only water) 56: 56: 3 ' ' 16 16 (only water) 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'P' (3061 atoms, 149 residues) 56: 56: Identified residue G1 as a starting terminus. 56: 56: Identified residue U71 as a ending terminus. 56: 56: Identified residue G1 as a starting terminus. 56: 56: Identified residue U71 as a ending terminus. 56: 56: Residue MG72 has type 'Ion', assuming it is not linked into a chain. 56: 56: Residue MG73 has type 'Ion', assuming it is not linked into a chain. 56: 56: Residue MG74 has type 'Ion', assuming it is not linked into a chain. 56: 56: Residue MG75 has type 'Ion', assuming it is not linked into a chain. 56: 56: Residue MG76 has type 'Ion', assuming it is not linked into a chain. 56: 56: Disabling further notes about ions. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 149 residues with 4601 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 4962, now 4962 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 13210 dihedrals, 366 impropers, 8868 angles 56: 11654 pairs, 4962 bonds and 0 virtual sites 56: 56: Total mass 46139.162 a.m.u. 56: 56: Total charge -128.000 e 56: 56: Writing topology 56: 56: Processing chain 2 (10 atoms, 10 residues) 56: 56: Problem with chain definition, or missing terminal residues. This chain does not appear to contain a recognized chain molecule. If this is incorrect, you can edit residuetypes.dat to modify the behavior. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 10 residues with 30 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 30, now 30 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 0 dihedrals, 0 impropers, 30 angles 56: 0 pairs, 30 bonds and 0 virtual sites 56: 56: Total mass 180.154 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Processing chain 3 (16 atoms, 16 residues) 56: 56: Problem with chain definition, or missing terminal residues. This chain does not appear to contain a recognized chain molecule. If this is incorrect, you can edit residuetypes.dat to modify the behavior. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 48 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 48, now 48 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 0 dihedrals, 0 impropers, 48 angles 56: 0 pairs, 48 bonds and 0 virtual sites 56: 56: Total mass 288.246 a.m.u. 56: 56: Total charge 0.000 e 56: 56: Including chain 1 in system: 4601 atoms 149 residues 56: 56: Including chain 2 in system: 30 atoms 10 residues 56: 56: Including chain 3 in system: 48 atoms 16 residues 56: 56: Now there are 4679 atoms and 175 residues 56: 56: Total mass in system 46607.563 a.m.u. 56: 56: Total charge in system -128.000 e 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-rna.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (290 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 56: 9 out of 9 lines of specbond.dat converted successfully 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 56: Before cleaning: 2325 pairs 56: Before cleaning: 2325 dihedrals 56: Using the Charmm27 force field in directory charmm27.ff 56: 56: going to rename charmm27.ff/aminoacids.r2b 56: 56: going to rename charmm27.ff/rna.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-prot.pdb... 56: Read 'CARNOCYCLIN-A', 413 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 60 residues with 413 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 60 413 56: 56: All occupancies are one 56: 56: Reading residue database... (Charmm27) 56: 56: Processing chain 1 'A' (413 atoms, 60 residues) 56: 56: Identified residue LEU1 as a starting terminus. 56: 56: Identified residue LEU60 as a ending terminus. 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 60 residues with 878 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 880, now 880 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 60 cmap torsion pairs 56: 56: There are 2325 dihedrals, 137 impropers, 1614 angles 56: 2319 pairs, 880 bonds and 0 virtual sites 56: 56: Total mass 5866.087 a.m.u. 56: 56: Total charge 4.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-prot.pdb. 56: 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (49 ms) 56: [----------] 4 tests from Cyclic/Pdb2gmxTest (585 ms total) 56: 56: [----------] Global test environment tear-down 56: [==========] 39 tests from 6 test suites ran. (2038 ms total) 56: [ PASSED ] 39 tests. 56/92 Test #56: Pdb2gmx3Test .............................. Passed 2.05 sec test 57 Start 57: CorrelationsTest 57: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/correlations-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/CorrelationsTest.xml" 57: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests 57: Test timeout computed to be: 30 57: [==========] Running 21 tests from 3 test suites. 57: [----------] Global test environment set-up. 57: [----------] 10 tests from AutocorrTest 57: [ RUN ] AutocorrTest.EacNormal 57: [ OK ] AutocorrTest.EacNormal (29 ms) 57: [ RUN ] AutocorrTest.EacNoNormalize 57: [ OK ] AutocorrTest.EacNoNormalize (23 ms) 57: [ RUN ] AutocorrTest.EacCos 57: [ OK ] AutocorrTest.EacCos (43 ms) 57: [ RUN ] AutocorrTest.EacVector 57: [ OK ] AutocorrTest.EacVector (64 ms) 57: [ RUN ] AutocorrTest.EacRcross 57: [ OK ] AutocorrTest.EacRcross (1 ms) 57: [ RUN ] AutocorrTest.EacP0 57: [ OK ] AutocorrTest.EacP0 (59 ms) 57: [ RUN ] AutocorrTest.EacP1 57: [ OK ] AutocorrTest.EacP1 (68 ms) 57: [ RUN ] AutocorrTest.EacP2 57: [ OK ] AutocorrTest.EacP2 (135 ms) 57: [ RUN ] AutocorrTest.EacP3 57: [ OK ] AutocorrTest.EacP3 (1 ms) 57: [ RUN ] AutocorrTest.EacP4 57: [ OK ] AutocorrTest.EacP4 (61 ms) 57: [----------] 10 tests from AutocorrTest (490 ms total) 57: 57: [----------] 10 tests from ExpfitTest 57: [ RUN ] ExpfitTest.EffnEXP1 57: [ OK ] ExpfitTest.EffnEXP1 (0 ms) 57: [ RUN ] ExpfitTest.EffnEXP2 57: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 57: [ RUN ] ExpfitTest.EffnEXPEXP 57: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) 57: [ RUN ] ExpfitTest.EffnEXP5 57: [ OK ] ExpfitTest.EffnEXP5 (2 ms) 57: [ RUN ] ExpfitTest.EffnEXP7 57: [ OK ] ExpfitTest.EffnEXP7 (1 ms) 57: [ RUN ] ExpfitTest.EffnEXP9 57: [ OK ] ExpfitTest.EffnEXP9 (7 ms) 57: [ RUN ] ExpfitTest.EffnERF 57: [ OK ] ExpfitTest.EffnERF (1 ms) 57: [ RUN ] ExpfitTest.EffnERREST 57: [ OK ] ExpfitTest.EffnERREST (1 ms) 57: [ RUN ] ExpfitTest.EffnVAC 57: [ OK ] ExpfitTest.EffnVAC (4 ms) 57: [ RUN ] ExpfitTest.EffnPRES 57: [ OK ] ExpfitTest.EffnPRES (8 ms) 57: [----------] 10 tests from ExpfitTest (28 ms total) 57: 57: [----------] 1 test from ManyAutocorrelationTest 57: [ RUN ] ManyAutocorrelationTest.Empty 57: [ OK ] ManyAutocorrelationTest.Empty (0 ms) 57: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 57: 57: [----------] Global test environment tear-down 57: [==========] 21 tests from 3 test suites ran. (523 ms total) 57: [ PASSED ] 21 tests. 57/92 Test #57: CorrelationsTest .......................... Passed 0.54 sec test 58 Start 58: AnalysisDataUnitTests 58: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/analysisdata-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/AnalysisDataUnitTests.xml" 58: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests 58: Test timeout computed to be: 30 58: [==========] Running 69 tests from 14 test suites. 58: [----------] Global test environment set-up. 58: [----------] 3 tests from AnalysisDataInitializationTest 58: [ RUN ] AnalysisDataInitializationTest.BasicInitialization 58: [ OK ] AnalysisDataInitializationTest.BasicInitialization (0 ms) 58: [ RUN ] AnalysisDataInitializationTest.ChecksMultiColumnModules 58: [ OK ] AnalysisDataInitializationTest.ChecksMultiColumnModules (0 ms) 58: [ RUN ] AnalysisDataInitializationTest.ChecksMultipointModules 58: [ OK ] AnalysisDataInitializationTest.ChecksMultipointModules (0 ms) 58: [----------] 3 tests from AnalysisDataInitializationTest (0 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/0, where TypeParam = gmx::test::(anonymous namespace)::SimpleInputData 58: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly 58: [ OK ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.CallsColumnModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/0.CallsColumnModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectlyWithOutOfOrderFrames 58: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.FullStorageWorks 58: [ OK ] AnalysisDataCommonTest/0.FullStorageWorks (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData 58: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) 58: [----------] 8 tests from AnalysisDataCommonTest/0 (2 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = gmx::test::(anonymous namespace)::DataSetsInputData 58: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.CallsParallelModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/1.CallsParallelModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly 58: [ OK ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames 58: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.FullStorageWorks 58: [ OK ] AnalysisDataCommonTest/1.FullStorageWorks (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData 58: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) 58: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = gmx::test::(anonymous namespace)::MultipointInputData 58: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.CallsParallelModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/2.CallsParallelModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly 58: [ OK ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames 58: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.FullStorageWorks 58: [ OK ] AnalysisDataCommonTest/2.FullStorageWorks (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData 58: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) 58: [----------] 8 tests from AnalysisDataCommonTest/2 (2 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = gmx::test::(anonymous namespace)::MultipointDataSetsInputData 58: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/3.CallsModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly 58: [ OK ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames 58: [ OK ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.FullStorageWorks 58: [ OK ] AnalysisDataCommonTest/3.FullStorageWorks (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData 58: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) 58: [----------] 8 tests from AnalysisDataCommonTest/3 (2 ms total) 58: 58: [----------] 4 tests from AnalysisArrayDataTest 58: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly 58: [ OK ] AnalysisArrayDataTest.CallsModuleCorrectly (0 ms) 58: [ RUN ] AnalysisArrayDataTest.StorageWorks 58: [ OK ] AnalysisArrayDataTest.StorageWorks (0 ms) 58: [ RUN ] AnalysisArrayDataTest.CanSetXAxis 58: [ OK ] AnalysisArrayDataTest.CanSetXAxis (0 ms) 58: [ RUN ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount 58: [ OK ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount (0 ms) 58: [----------] 4 tests from AnalysisArrayDataTest (0 ms total) 58: 58: [----------] 6 tests from AverageModuleTest 58: [ RUN ] AverageModuleTest.BasicTest 58: [ OK ] AverageModuleTest.BasicTest (0 ms) 58: [ RUN ] AverageModuleTest.HandlesMultipointData 58: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) 58: [ RUN ] AverageModuleTest.HandlesMultipleDataSets 58: [ OK ] AverageModuleTest.HandlesMultipleDataSets (0 ms) 58: [ RUN ] AverageModuleTest.HandlesDataSetAveraging 58: [ OK ] AverageModuleTest.HandlesDataSetAveraging (0 ms) 58: [ RUN ] AverageModuleTest.CanCustomizeXAxis 58: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 58: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 58: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) 58: [----------] 6 tests from AverageModuleTest (2 ms total) 58: 58: [----------] 2 tests from FrameAverageModuleTest 58: [ RUN ] FrameAverageModuleTest.BasicTest 58: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 58: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 58: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) 58: [----------] 2 tests from FrameAverageModuleTest (0 ms total) 58: 58: [----------] 7 tests from AnalysisHistogramSettingsTest 58: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins 58: [ OK ] AnalysisHistogramSettingsTest.InitializesFromBins (0 ms) 58: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBinsWithIntegerBins 58: [ OK ] AnalysisHistogramSettingsTest.InitializesFromBinsWithIntegerBins (0 ms) 58: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCount 58: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCount (0 ms) 58: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidth 58: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidth (0 ms) 58: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCountAndIntegerBins 58: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCountAndIntegerBins (0 ms) 58: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidthAndIntegerBins 58: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidthAndIntegerBins (0 ms) 58: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithRoundedRange 58: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithRoundedRange (0 ms) 58: [----------] 7 tests from AnalysisHistogramSettingsTest (0 ms total) 58: 58: [----------] 2 tests from SimpleHistogramModuleTest 58: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectly 58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) 58: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll 58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 58: [----------] 2 tests from SimpleHistogramModuleTest (1 ms total) 58: 58: [----------] 3 tests from WeightedHistogramModuleTest 58: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly 58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (0 ms) 58: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll 58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 58: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets 58: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) 58: [----------] 3 tests from WeightedHistogramModuleTest (1 ms total) 58: 58: [----------] 3 tests from BinAverageModuleTest 58: [ RUN ] BinAverageModuleTest.ComputesCorrectly 58: [ OK ] BinAverageModuleTest.ComputesCorrectly (0 ms) 58: [ RUN ] BinAverageModuleTest.ComputesCorrectlyWithAll 58: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 58: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets 58: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) 58: [----------] 3 tests from BinAverageModuleTest (1 ms total) 58: 58: [----------] 4 tests from AbstractAverageHistogramTest 58: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly 58: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (0 ms) 58: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram 58: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms) 58: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth 58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 58: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) 58: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) 58: 58: [----------] 3 tests from LifetimeModuleTest 58: [ RUN ] LifetimeModuleTest.BasicTest 58: [ OK ] LifetimeModuleTest.BasicTest (0 ms) 58: [ RUN ] LifetimeModuleTest.CumulativeTest 58: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 58: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 58: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) 58: [----------] 3 tests from LifetimeModuleTest (1 ms total) 58: 58: [----------] Global test environment tear-down 58: [==========] 69 tests from 14 test suites ran. (20 ms total) 58: [ PASSED ] 69 tests. 58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.03 sec test 59 Start 59: CoordinateIOTests 59: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/coordinateio-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/CoordinateIOTests.xml" 59: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests 59: Test timeout computed to be: 30 59: [==========] Running 67 tests from 20 test suites. 59: [----------] Global test environment set-up. 59: [----------] 1 test from OutputSelectorDeathTest 59: [ RUN ] OutputSelectorDeathTest.RejectsBadSelection 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (2 ms) 59: [----------] 1 test from OutputSelectorDeathTest (3 ms total) 59: 59: [----------] 5 tests from TrajectoryFrameWriterTest 59: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (1 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (1 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (2 ms) 59: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 59: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) 59: [----------] 5 tests from TrajectoryFrameWriterTest (6 ms total) 59: 59: [----------] 5 tests from OutputAdapterContainer 59: [ RUN ] OutputAdapterContainer.MakeEmpty 59: [ OK ] OutputAdapterContainer.MakeEmpty (0 ms) 59: [ RUN ] OutputAdapterContainer.AddAdapter 59: [ OK ] OutputAdapterContainer.AddAdapter (0 ms) 59: [ RUN ] OutputAdapterContainer.RejectBadAdapter 59: [ OK ] OutputAdapterContainer.RejectBadAdapter (0 ms) 59: [ RUN ] OutputAdapterContainer.RejectDuplicateAdapter 59: [ OK ] OutputAdapterContainer.RejectDuplicateAdapter (0 ms) 59: [ RUN ] OutputAdapterContainer.AcceptMultipleAdapters 59: [ OK ] OutputAdapterContainer.AcceptMultipleAdapters (0 ms) 59: [----------] 5 tests from OutputAdapterContainer (0 ms total) 59: 59: [----------] 3 tests from RegisterFrameConverterTest 59: [ RUN ] RegisterFrameConverterTest.NoConverterWorks 59: [ OK ] RegisterFrameConverterTest.NoConverterWorks (0 ms) 59: [ RUN ] RegisterFrameConverterTest.RegistrationWorks 59: [ OK ] RegisterFrameConverterTest.RegistrationWorks (0 ms) 59: [ RUN ] RegisterFrameConverterTest.NewConverterCanInvalidateGuarantees 59: [ OK ] RegisterFrameConverterTest.NewConverterCanInvalidateGuarantees (0 ms) 59: [----------] 3 tests from RegisterFrameConverterTest (0 ms total) 59: 59: [----------] 5 tests from FlagTest 59: [ RUN ] FlagTest.CanSetSimpleFlag 59: [ OK ] FlagTest.CanSetSimpleFlag (0 ms) 59: [ RUN ] FlagTest.CanAddNewBox 59: [ OK ] FlagTest.CanAddNewBox (0 ms) 59: [ RUN ] FlagTest.SetsImplicitPrecisionChange 59: [ OK ] FlagTest.SetsImplicitPrecisionChange (0 ms) 59: [ RUN ] FlagTest.SetsImplicitStartTimeChange 59: [ OK ] FlagTest.SetsImplicitStartTimeChange (0 ms) 59: [ RUN ] FlagTest.SetsImplicitTimeStepChange 59: [ OK ] FlagTest.SetsImplicitTimeStepChange (0 ms) 59: [----------] 5 tests from FlagTest (0 ms total) 59: 59: [----------] 5 tests from SetAtomsTest 59: [ RUN ] SetAtomsTest.RemovesExistingAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] SetAtomsTest.RemovesExistingAtoms (1 ms) 59: [ RUN ] SetAtomsTest.AddsNewAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] SetAtomsTest.AddsNewAtoms (1 ms) 59: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (1 ms) 59: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (1 ms) 59: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) 59: [----------] 5 tests from SetAtomsTest (6 ms total) 59: 59: [----------] 2 tests from SetBothTimeTest 59: [ RUN ] SetBothTimeTest.StartTimeZeroWorks 59: [ OK ] SetBothTimeTest.StartTimeZeroWorks (0 ms) 59: [ RUN ] SetBothTimeTest.SetStartTimeNonZeroWorks 59: [ OK ] SetBothTimeTest.SetStartTimeNonZeroWorks (0 ms) 59: [----------] 2 tests from SetBothTimeTest (0 ms total) 59: 59: [----------] 2 tests from SetStartTimeTest 59: [ RUN ] SetStartTimeTest.WorksWithNonZeroStart 59: [ OK ] SetStartTimeTest.WorksWithNonZeroStart (0 ms) 59: [ RUN ] SetStartTimeTest.WorksWithZeroStart 59: [ OK ] SetStartTimeTest.WorksWithZeroStart (0 ms) 59: [----------] 2 tests from SetStartTimeTest (0 ms total) 59: 59: [----------] 1 test from SetTimeStepTest 59: [ RUN ] SetTimeStepTest.SetTimeStepWorks 59: [ OK ] SetTimeStepTest.SetTimeStepWorks (0 ms) 59: [----------] 1 test from SetTimeStepTest (0 ms total) 59: 59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (1 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (1 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (1 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (1 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (1 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) 59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (7 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (1 ms) 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (1 ms) 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) 59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (3 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 59: [ OK ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 (0 ms) 59: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/1 59: [ OK ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/1 (0 ms) 59: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/2 59: [ OK ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/2 (0 ms) 59: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles (0 ms total) 59: 59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/0 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (2 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) 59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (9 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (1 ms) 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (1 ms) 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) 59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (3 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 59: [ OK ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 (0 ms) 59: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/1 59: [ OK ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/1 (0 ms) 59: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/2 59: [ OK ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/2 (0 ms) 59: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles (0 ms total) 59: 59: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles 59: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/0 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (1 ms) 59: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) 59: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (2 ms total) 59: 59: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 59: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 (0 ms) 59: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/1 59: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/1 (0 ms) 59: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/2 59: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/2 (0 ms) 59: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/3 59: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/3 (0 ms) 59: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles (0 ms total) 59: 59: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles 59: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms) 59: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) 59: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (2 ms total) 59: 59: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 59: [ OK ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 (0 ms) 59: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/1 59: [ OK ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/1 (0 ms) 59: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/2 59: [ OK ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/2 (0 ms) 59: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/3 59: [ OK ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/3 (0 ms) 59: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles (0 ms total) 59: 59: [----------] 4 tests from ModuleSupported/NoOptionalOutput 59: [ RUN ] ModuleSupported/NoOptionalOutput.Works/0 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (1 ms) 59: [ RUN ] ModuleSupported/NoOptionalOutput.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (1 ms) 59: [ RUN ] ModuleSupported/NoOptionalOutput.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (1 ms) 59: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed 59: based on residue and atom names, since they could not be 59: definitively assigned from the information in your input 59: files. These guessed numbers might deviate from the mass 59: and radius of the atom type. Please check the output 59: files if necessary. Note, that this functionality may 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) 59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (5 ms total) 59: 59: [----------] Global test environment tear-down 59: [==========] 67 tests from 20 test suites ran. (51 ms total) 59: [ PASSED ] 67 tests. 59/92 Test #59: CoordinateIOTests ......................... Passed 0.06 sec test 60 Start 60: TrajectoryAnalysisUnitTests 60: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/trajectoryanalysis-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/TrajectoryAnalysisUnitTests.xml" 60: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests 60: Test timeout computed to be: 1920 60: [==========] Running 393 tests from 21 test suites. 60: [----------] Global test environment set-up. 60: [----------] 11 tests from AngleModuleTest 60: [ RUN ] AngleModuleTest.ComputesSimpleAngles 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.ComputesSimpleAngles (1 ms) 60: [ RUN ] AngleModuleTest.ComputesDihedrals 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.ComputesDihedrals (1 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.ComputesVectorPairAngles (1 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) 60: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (1 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 60: Reading frames from gro file 'Test system for different angles', 33 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms) 60: [ RUN ] AngleModuleTest.ComputesMultipleAngles 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.ComputesMultipleAngles (1 ms) 60: [ RUN ] AngleModuleTest.HandlesDynamicSelections 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) 60: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) 60: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) 60: [----------] 11 tests from AngleModuleTest (14 ms total) 60: 60: [----------] 5 tests from ClustsizeTest 60: [ RUN ] ClustsizeTest.NoMolDefaultCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 60: There is one group in the index 60: '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Total number of atoms in clusters = 24 60: cmid: 2, cmax: 4, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) 60: [ RUN ] ClustsizeTest.NoMolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 60: There is one group in the index 60: '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Total number of atoms in clusters = 24 60: cmid: 1, cmax: 6, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) 60: [ RUN ] ClustsizeTest.MolDefaultCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (1 ms) 60: [ RUN ] ClustsizeTest.MolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Total number of atoms in clusters = 8 60: cmid: 1, cmax: 6, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) 60: [ RUN ] ClustsizeTest.MolCSize 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 60: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) 60: [----------] 5 tests from ClustsizeTest (8 ms total) 60: 60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (0 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory 60: Reading frames from gro file 'Test system', 8 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 60: Reading frames from gro file 'Test system', 8 atoms. 60: Reading frame 0 time 0.000 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) 60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (3 ms total) 60: 60: [----------] 4 tests from ConvertTrjModuleTest 60: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (5 ms) 60: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (10 ms) 60: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (1 ms) 60: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) 60: [----------] 4 tests from ConvertTrjModuleTest (18 ms total) 60: 60: [----------] 6 tests from DistanceModuleTest 60: [ RUN ] DistanceModuleTest.ComputesDistances 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: atomname S1 S2: 60: Number of samples: 5 60: Average distance: 1.43246 nm 60: Standard deviation: 0.96700 nm 60: [ OK ] DistanceModuleTest.ComputesDistances (1 ms) 60: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: atomname S1 S2: 60: Number of samples: 5 60: Average distance: 1.43246 nm 60: Standard deviation: 0.96700 nm 60: resindex 1 to 4 and atomname CB merge resindex 2 to 5 and atomname CB: 60: Number of samples: 4 60: Average distance: 1.81066 nm 60: Standard deviation: 0.79289 nm 60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) 60: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: atomname S1 S2 and res_cog x < 2.8: 60: Number of samples: 3 60: Average distance: 1.72076 nm 60: Standard deviation: 1.24839 nm 60: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: Contacts: 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm 60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: SuccessiveContacts: 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm 60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (3 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: ManyContacts: 60: Number of samples: 10 60: Average distance: 1.82913 nm 60: Standard deviation: 0.78478 nm 60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (3 ms) 60: [----------] 6 tests from DistanceModuleTest (14 ms total) 60: 60: [----------] 2 tests from ExtractClusterModuleTest 60: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms 60: trr version: GMX_trn_file (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 60: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (2 ms) 60: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (2 ms) 60: [----------] 2 tests from ExtractClusterModuleTest (4 ms total) 60: 60: [----------] 2 tests from FreeVolumeModuleTest 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 60: from the source below. This means the results may be different 60: compared to previous GROMACS versions. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. Bondi 60: van der Waals Volumes and Radii 60: J. Phys. Chem. (1964) 60: DOI: 10.1021/j100785a001 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Could not determine VDW radius for CO2-RM. Set to zero. 60: Could not determine VDW radius for CO2-RM. Set to zero. 60: Could not determine VDW radius for CO2-RM. Set to zero. 60: Could not determine VDW radius for CO2-RM. Set to zero. 60: Could not determine VDW radius for CO2-RM. Set to zero. 60: Could not determine VDW radius for CO2-RM. Set to zero. 60: Could not determine VDW radius for CO2-RM. Set to zero. 60: Could not determine VDW radius for CO2-RM. Set to zero. 60: Could not determine VDW radius for CO2-RM. Set to zero. 60: Could not determine VDW radius for 40 particles. These were set to zero. 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: cutoff = 0.18 nm 60: probe_radius = 0 nm 60: seed = 13 60: ninsert = 1000 probes per nm^3 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. Bondi 60: van der Waals Volumes and Radii 60: J. Phys. Chem. (1964) 60: DOI: 10.1021/j100785a001 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: Tuanan C. Lourenco, Mariny F. C. Coelho, Teodorico C. Ramalho, David van der 60: Spoel, Luciano T. Costa 60: Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium 60: Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View 60: Environ. Sci. Technol. (2013) 60: DOI: 10.1021/es4020986 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Free volume 38.02 +/- 0.00 % 60: Total volume 68.92 +/- 0.00 nm^3 60: Number of molecules 340 total mass 63491.38 Dalton 60: Average molar mass: 186.74 Dalton 60: Density rho: 1529.71 +/- 0.00 nm^3 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 60: Fractional free volume 0.194 +/- 0.000 60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (50 ms) 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 60: from the source below. This means the results may be different 60: compared to previous GROMACS versions. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. Bondi 60: van der Waals Volumes and Radii 60: J. Phys. Chem. (1964) 60: DOI: 10.1021/j100785a001 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: cutoff = 0.18 nm 60: probe_radius = 0 nm 60: seed = 17 60: ninsert = 1000 probes per nm^3 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. Bondi 60: van der Waals Volumes and Radii 60: J. Phys. Chem. (1964) 60: DOI: 10.1021/j100785a001 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: Tuanan C. Lourenco, Mariny F. C. Coelho, Teodorico C. Ramalho, David van der 60: Spoel, Luciano T. Costa 60: Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium 60: Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View 60: Environ. Sci. Technol. (2013) 60: DOI: 10.1021/es4020986 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Free volume 38.48 +/- 0.00 % 60: Total volume 68.92 +/- 0.00 nm^3 60: Number of molecules 340 total mass 63491.38 Dalton 60: Average molar mass: 186.74 Dalton 60: Density rho: 1529.71 +/- 0.00 nm^3 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 60: Fractional free volume 0.200 +/- 0.000 60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (49 ms) 60: [----------] 2 tests from FreeVolumeModuleTest (99 ms total) 60: 60: [----------] 13 tests from MsdModuleTest 60: [ RUN ] MsdModuleTest.threeDimensionalDiffusion 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (3 ms) 60: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] MsdModuleTest.twoDimensionalDiffusion (2 ms) 60: [ RUN ] MsdModuleTest.oneDimensionalDiffusion 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] MsdModuleTest.oneDimensionalDiffusion (1 ms) 60: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (1 ms) 60: [ RUN ] MsdModuleTest.multipleGroupsWork 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: 60: For a correct single-point energy evaluation with nsteps = 0, use 60: continuation = yes to avoid constraining the input coordinates. 60: 60: Generating 1-4 interactions: fudge = 0.5 60: 60: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 60: For energy conservation with LINCS, lincs_iter should be 2 or larger. 60: 60: 60: Number of degrees of freedom in T-Coupling group rest is 1818.00 60: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 60: 60: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: 60: NVE simulation: will use the initial temperature of 288.764 K for 60: determining the Verlet buffer size 60: 60: 60: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: 60: There are 9 non-linear virtual site constructions. Their contribution to 60: the energy error is approximated. In most cases this does not affect the 60: error significantly. 60: 60: 60: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: 60: You are using a plain Coulomb cut-off, which might produce artifacts. 60: You might want to consider using PME electrostatics. 60: 60: 60: 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 60: Setting the LD random seed to -1363200541 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: 60: Generated 2145 of the 2145 1-4 parameter combinations 60: 60: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 60: 60: Excluding 2 bonded neighbours molecule type 'SOL' 60: 60: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 60: 60: Cleaning up constraints and constant bonded interactions with virtual sites 60: 60: Converted 15 Bonds with virtual sites to connections, 7 left 60: 60: Removed 18 Angles with virtual sites, 21 left 60: 60: Removed 10 Proper Dih.s with virtual sites, 44 left 60: 60: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 60: 60: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 60: 60: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 60: 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data 60: [ OK ] MsdModuleTest.multipleGroupsWork (17 ms) 60: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: 60: For a correct single-point energy evaluation with nsteps = 0, use 60: continuation = yes to avoid constraining the input coordinates. 60: 60: Generating 1-4 interactions: fudge = 0.5 60: 60: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 60: For energy conservation with LINCS, lincs_iter should be 2 or larger. 60: 60: 60: Number of degrees of freedom in T-Coupling group rest is 1818.00 60: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 60: 60: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: 60: NVE simulation: will use the initial temperature of 288.764 K for 60: determining the Verlet buffer size 60: 60: 60: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: 60: There are 9 non-linear virtual site constructions. Their contribution to 60: the energy error is approximated. In most cases this does not affect the 60: error significantly. 60: 60: 60: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: 60: You are using a plain Coulomb cut-off, which might produce artifacts. 60: You might want to consider using PME electrostatics. 60: 60: 60: 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 0.100 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 60: Analyzed 21 frames, last time 2.000 60: Setting the LD random seed to 2142796735 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: 60: Generated 2145 of the 2145 1-4 parameter combinations 60: 60: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 60: 60: Excluding 2 bonded neighbours molecule type 'SOL' 60: 60: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 60: 60: Cleaning up constraints and constant bonded interactions with virtual sites 60: 60: Converted 15 Bonds with virtual sites to connections, 7 left 60: 60: Removed 18 Angles with virtual sites, 21 left 60: 60: Removed 10 Proper Dih.s with virtual sites, 44 left 60: 60: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 60: 60: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 60: 60: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 60: 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data 60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (14 ms) 60: [ RUN ] MsdModuleTest.trestartLessThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: 60: For a correct single-point energy evaluation with nsteps = 0, use 60: continuation = yes to avoid constraining the input coordinates. 60: 60: Generating 1-4 interactions: fudge = 0.5 60: 60: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 60: For energy conservation with LINCS, lincs_iter should be 2 or larger. 60: 60: 60: Number of degrees of freedom in T-Coupling group rest is 1818.00 60: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 60: 60: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: 60: NVE simulation: will use the initial temperature of 288.764 K for 60: determining the Verlet buffer size 60: 60: 60: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: 60: There are 9 non-linear virtual site constructions. Their contribution to 60: the energy error is approximated. In most cases this does not affect the 60: error significantly. 60: 60: 60: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: 60: You are using a plain Coulomb cut-off, which might produce artifacts. 60: You might want to consider using PME electrostatics. 60: 60: 60: 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -17302917 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: 60: Generated 2145 of the 2145 1-4 parameter combinations 60: 60: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 60: 60: Excluding 2 bonded neighbours molecule type 'SOL' 60: 60: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 60: 60: Cleaning up constraints and constant bonded interactions with virtual sites 60: 60: Converted 15 Bonds with virtual sites to connections, 7 left 60: 60: Removed 18 Angles with virtual sites, 21 left 60: 60: Removed 10 Proper Dih.s with virtual sites, 44 left 60: 60: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 60: 60: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 60: 60: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 60: 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data 60: [ OK ] MsdModuleTest.trestartLessThanDt (11 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: 60: For a correct single-point energy evaluation with nsteps = 0, use 60: continuation = yes to avoid constraining the input coordinates. 60: 60: Generating 1-4 interactions: fudge = 0.5 60: 60: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 60: For energy conservation with LINCS, lincs_iter should be 2 or larger. 60: 60: 60: Number of degrees of freedom in T-Coupling group rest is 1818.00 60: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 60: 60: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: 60: NVE simulation: will use the initial temperature of 288.764 K for 60: determining the Verlet buffer size 60: 60: 60: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: 60: There are 9 non-linear virtual site constructions. Their contribution to 60: the energy error is approximated. In most cases this does not affect the 60: error significantly. 60: 60: 60: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: 60: You are using a plain Coulomb cut-off, which might produce artifacts. 60: You might want to consider using PME electrostatics. 60: 60: 60: 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 60: Setting the LD random seed to -1347168273 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: 60: Generated 2145 of the 2145 1-4 parameter combinations 60: 60: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 60: 60: Excluding 2 bonded neighbours molecule type 'SOL' 60: 60: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 60: 60: Cleaning up constraints and constant bonded interactions with virtual sites 60: 60: Converted 15 Bonds with virtual sites to connections, 7 left 60: 60: Removed 18 Angles with virtual sites, 21 left 60: 60: Removed 10 Proper Dih.s with virtual sites, 44 left 60: 60: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 60: 60: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 60: 60: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 60: 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data 60: [ OK ] MsdModuleTest.trestartGreaterThanDt (14 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: 60: For a correct single-point energy evaluation with nsteps = 0, use 60: continuation = yes to avoid constraining the input coordinates. 60: 60: Generating 1-4 interactions: fudge = 0.5 60: 60: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 60: For energy conservation with LINCS, lincs_iter should be 2 or larger. 60: 60: 60: Number of degrees of freedom in T-Coupling group rest is 1818.00 60: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 60: 60: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: 60: NVE simulation: will use the initial temperature of 288.764 K for 60: determining the Verlet buffer size 60: 60: 60: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: 60: There are 9 non-linear virtual site constructions. Their contribution to 60: the energy error is approximated. In most cases this does not affect the 60: error significantly. 60: 60: 60: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: 60: You are using a plain Coulomb cut-off, which might produce artifacts. 60: You might want to consider using PME electrostatics. 60: 60: 60: 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -1000705 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: 60: Generated 2145 of the 2145 1-4 parameter combinations 60: 60: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 60: 60: Excluding 2 bonded neighbours molecule type 'SOL' 60: 60: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 60: 60: Cleaning up constraints and constant bonded interactions with virtual sites 60: 60: Converted 15 Bonds with virtual sites to connections, 7 left 60: 60: Removed 18 Angles with virtual sites, 21 left 60: 60: Removed 10 Proper Dih.s with virtual sites, 44 left 60: 60: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 60: 60: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 60: 60: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 60: 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data 60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (11 ms) 60: [ RUN ] MsdModuleTest.molTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: 60: For a correct single-point energy evaluation with nsteps = 0, use 60: continuation = yes to avoid constraining the input coordinates. 60: 60: Generating 1-4 interactions: fudge = 0.5 60: 60: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 60: For energy conservation with LINCS, lincs_iter should be 2 or larger. 60: 60: 60: Number of degrees of freedom in T-Coupling group rest is 1818.00 60: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 60: 60: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: 60: NVE simulation: will use the initial temperature of 288.764 K for 60: determining the Verlet buffer size 60: 60: 60: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: 60: There are 9 non-linear virtual site constructions. Their contribution to 60: the energy error is approximated. In most cases this does not affect the 60: error significantly. 60: 60: 60: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: 60: You are using a plain Coulomb cut-off, which might produce artifacts. 60: You might want to consider using PME electrostatics. 60: 60: 60: 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 60: Setting the LD random seed to -34916962 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: 60: Generated 2145 of the 2145 1-4 parameter combinations 60: 60: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 60: 60: Excluding 2 bonded neighbours molecule type 'SOL' 60: 60: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 60: 60: Cleaning up constraints and constant bonded interactions with virtual sites 60: 60: Converted 15 Bonds with virtual sites to connections, 7 left 60: 60: Removed 18 Angles with virtual sites, 21 left 60: 60: Removed 10 Proper Dih.s with virtual sites, 44 left 60: 60: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 60: 60: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 60: 60: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 60: 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data 60: [ OK ] MsdModuleTest.molTest (13 ms) 60: [ RUN ] MsdModuleTest.beginFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: 60: For a correct single-point energy evaluation with nsteps = 0, use 60: continuation = yes to avoid constraining the input coordinates. 60: 60: Generating 1-4 interactions: fudge = 0.5 60: 60: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 60: For energy conservation with LINCS, lincs_iter should be 2 or larger. 60: 60: 60: Number of degrees of freedom in T-Coupling group rest is 1818.00 60: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 60: 60: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: 60: NVE simulation: will use the initial temperature of 288.764 K for 60: determining the Verlet buffer size 60: 60: 60: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: 60: There are 9 non-linear virtual site constructions. Their contribution to 60: the energy error is approximated. In most cases this does not affect the 60: error significantly. 60: 60: 60: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: 60: You are using a plain Coulomb cut-off, which might produce artifacts. 60: You might want to consider using PME electrostatics. 60: 60: 60: 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 60: Setting the LD random seed to 1474754299 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: 60: Generated 2145 of the 2145 1-4 parameter combinations 60: 60: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 60: 60: Excluding 2 bonded neighbours molecule type 'SOL' 60: 60: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 60: 60: Cleaning up constraints and constant bonded interactions with virtual sites 60: 60: Converted 15 Bonds with virtual sites to connections, 7 left 60: 60: Removed 18 Angles with virtual sites, 21 left 60: 60: Removed 10 Proper Dih.s with virtual sites, 44 left 60: 60: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 60: 60: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 60: 60: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 60: 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data 60: [ OK ] MsdModuleTest.beginFit (13 ms) 60: [ RUN ] MsdModuleTest.endFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: 60: For a correct single-point energy evaluation with nsteps = 0, use 60: continuation = yes to avoid constraining the input coordinates. 60: 60: Generating 1-4 interactions: fudge = 0.5 60: 60: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 60: For energy conservation with LINCS, lincs_iter should be 2 or larger. 60: 60: 60: Number of degrees of freedom in T-Coupling group rest is 1818.00 60: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 60: 60: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: 60: NVE simulation: will use the initial temperature of 288.764 K for 60: determining the Verlet buffer size 60: 60: 60: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: 60: There are 9 non-linear virtual site constructions. Their contribution to 60: the energy error is approximated. In most cases this does not affect the 60: error significantly. 60: 60: 60: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: 60: You are using a plain Coulomb cut-off, which might produce artifacts. 60: You might want to consider using PME electrostatics. 60: 60: 60: 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 60: Setting the LD random seed to 2147483643 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: 60: Generated 2145 of the 2145 1-4 parameter combinations 60: 60: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 60: 60: Excluding 2 bonded neighbours molecule type 'SOL' 60: 60: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 60: 60: Cleaning up constraints and constant bonded interactions with virtual sites 60: 60: Converted 15 Bonds with virtual sites to connections, 7 left 60: 60: Removed 18 Angles with virtual sites, 21 left 60: 60: Removed 10 Proper Dih.s with virtual sites, 44 left 60: 60: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 60: 60: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 60: 60: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 60: 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data 60: [ OK ] MsdModuleTest.endFit (13 ms) 60: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: 60: For a correct single-point energy evaluation with nsteps = 0, use 60: continuation = yes to avoid constraining the input coordinates. 60: 60: Generating 1-4 interactions: fudge = 0.5 60: 60: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 60: For energy conservation with LINCS, lincs_iter should be 2 or larger. 60: 60: 60: Number of degrees of freedom in T-Coupling group rest is 1818.00 60: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 60: 60: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: 60: NVE simulation: will use the initial temperature of 288.764 K for 60: determining the Verlet buffer size 60: 60: 60: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: 60: There are 9 non-linear virtual site constructions. Their contribution to 60: the energy error is approximated. In most cases this does not affect the 60: error significantly. 60: 60: 60: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: 60: You are using a plain Coulomb cut-off, which might produce artifacts. 60: You might want to consider using PME electrostatics. 60: 60: 60: 60: There were 5 NOTEs 60: NOTE: You provided an index file 60: /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.ndx 60: (with -n), but it was not used by any selection. 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 60: Setting the LD random seed to -67143689 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: 60: Generated 2145 of the 2145 1-4 parameter combinations 60: 60: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 60: 60: Excluding 2 bonded neighbours molecule type 'SOL' 60: 60: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 60: 60: Cleaning up constraints and constant bonded interactions with virtual sites 60: 60: Converted 15 Bonds with virtual sites to connections, 7 left 60: 60: Removed 18 Angles with virtual sites, 21 left 60: 60: Removed 10 Proper Dih.s with virtual sites, 44 left 60: 60: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 60: 60: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 60: 60: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 60: 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data 60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (14 ms) 60: [----------] 13 tests from MsdModuleTest (134 ms total) 60: 60: [----------] 9 tests from PairDistanceModuleTest 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistances 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) 60: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (1 ms) 60: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) 60: [----------] 9 tests from PairDistanceModuleTest (10 ms total) 60: 60: [----------] 5 tests from RdfModuleTest 60: [ RUN ] RdfModuleTest.BasicTest 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] RdfModuleTest.BasicTest (11 ms) 60: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 60: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (10 ms) 60: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (12 ms) 60: [ RUN ] RdfModuleTest.CalculatesSurf 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] RdfModuleTest.CalculatesSurf (4 ms) 60: [ RUN ] RdfModuleTest.CalculatesXY 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] RdfModuleTest.CalculatesXY (13 ms) 60: [----------] 5 tests from RdfModuleTest (52 ms total) 60: 60: [----------] 5 tests from SasaModuleTest 60: [ RUN ] SasaModuleTest.BasicTest 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: Frank Eisenhaber, Philip Lijnzaad, Patrick Argos, Chris Sander, Michael Scharf 60: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 60: of Surface Area and Volume and to Dot Surface Contouring of Molecular 60: Assemblies 60: J. Comp. Chem. (1995) 60: DOI: 10.1002/jcc.540160303 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 60: from the source below. This means the results may be different 60: compared to previous GROMACS versions. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. Bondi 60: van der Waals Volumes and Radii 60: J. Phys. Chem. (1964) 60: DOI: 10.1021/j100785a001 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates 60: [ OK ] SasaModuleTest.BasicTest (6 ms) 60: [ RUN ] SasaModuleTest.HandlesSelectedResidues 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: Frank Eisenhaber, Philip Lijnzaad, Patrick Argos, Chris Sander, Michael Scharf 60: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 60: of Surface Area and Volume and to Dot Surface Contouring of Molecular 60: Assemblies 60: J. Comp. Chem. (1995) 60: DOI: 10.1002/jcc.540160303 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 60: from the source below. This means the results may be different 60: compared to previous GROMACS versions. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. Bondi 60: van der Waals Volumes and Radii 60: J. Phys. Chem. (1964) 60: DOI: 10.1021/j100785a001 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates 60: [ OK ] SasaModuleTest.HandlesSelectedResidues (2 ms) 60: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: Frank Eisenhaber, Philip Lijnzaad, Patrick Argos, Chris Sander, Michael Scharf 60: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 60: of Surface Area and Volume and to Dot Surface Contouring of Molecular 60: Assemblies 60: J. Comp. Chem. (1995) 60: DOI: 10.1002/jcc.540160303 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 60: from the source below. This means the results may be different 60: compared to previous GROMACS versions. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. Bondi 60: van der Waals Volumes and Radii 60: J. Phys. Chem. (1964) 60: DOI: 10.1021/j100785a001 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates 60: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (2 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: Frank Eisenhaber, Philip Lijnzaad, Patrick Argos, Chris Sander, Michael Scharf 60: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 60: of Surface Area and Volume and to Dot Surface Contouring of Molecular 60: Assemblies 60: J. Comp. Chem. (1995) 60: DOI: 10.1002/jcc.540160303 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 60: from the source below. This means the results may be different 60: compared to previous GROMACS versions. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. Bondi 60: van der Waals Volumes and Radii 60: J. Phys. Chem. (1964) 60: DOI: 10.1021/j100785a001 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates 60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: Frank Eisenhaber, Philip Lijnzaad, Patrick Argos, Chris Sander, Michael Scharf 60: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 60: of Surface Area and Volume and to Dot Surface Contouring of Molecular 60: Assemblies 60: J. Comp. Chem. (1995) 60: DOI: 10.1002/jcc.540160303 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 60: from the source below. This means the results may be different 60: compared to previous GROMACS versions. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. Bondi 60: van der Waals Volumes and Radii 60: J. Phys. Chem. (1964) 60: DOI: 10.1021/j100785a001 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates 60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms) 60: [----------] 5 tests from SasaModuleTest (20 ms total) 60: 60: [----------] 8 tests from SelectModuleTest 60: [ RUN ] SelectModuleTest.BasicTest 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.BasicTest (2 ms) 60: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (2 ms) 60: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (1 ms) 60: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (1 ms) 60: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (2 ms) 60: [ RUN ] SelectModuleTest.NormalizesSizes 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) 60: [ RUN ] SelectModuleTest.WritesResidueNumbers 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.WritesResidueNumbers (1 ms) 60: [ RUN ] SelectModuleTest.WritesResidueIndices 60: Analyzed topology coordinates 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) 60: [----------] 8 tests from SelectModuleTest (13 ms total) 60: 60: [----------] 10 tests from SurfaceAreaTest 60: [ RUN ] SurfaceAreaTest.ComputesSinglePoint 60: [ OK ] SurfaceAreaTest.ComputesSinglePoint (0 ms) 60: [ RUN ] SurfaceAreaTest.ComputesTwoPoints 60: [ OK ] SurfaceAreaTest.ComputesTwoPoints (0 ms) 60: [ RUN ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius 60: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (0 ms) 60: [ RUN ] SurfaceAreaTest.SurfacePoints12 60: [ OK ] SurfaceAreaTest.SurfacePoints12 (0 ms) 60: [ RUN ] SurfaceAreaTest.SurfacePoints32 60: [ OK ] SurfaceAreaTest.SurfacePoints32 (0 ms) 60: [ RUN ] SurfaceAreaTest.SurfacePoints42 60: [ OK ] SurfaceAreaTest.SurfacePoints42 (0 ms) 60: [ RUN ] SurfaceAreaTest.SurfacePoints122 60: [ OK ] SurfaceAreaTest.SurfacePoints122 (0 ms) 60: [ RUN ] SurfaceAreaTest.Computes100Points 60: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC 60: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC 60: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) 60: [----------] 10 tests from SurfaceAreaTest (5 ms total) 60: 60: [----------] 4 tests from TopologyInformation 60: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile 60: [ OK ] TopologyInformation.CantWorkWithoutReadingAFile (0 ms) 60: [ RUN ] TopologyInformation.WorksWithGroFile 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] TopologyInformation.WorksWithGroFile (1 ms) 60: [ RUN ] TopologyInformation.WorksWithPdbFile 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] TopologyInformation.WorksWithPdbFile (1 ms) 60: [ RUN ] TopologyInformation.WorksWithTprFromPdbFile 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: 60: For a correct single-point energy evaluation with nsteps = 0, use 60: continuation = yes to avoid constraining the input coordinates. 60: 60: Generating 1-4 interactions: fudge = 0.5 60: 60: NOTE 2 [file lysozyme.top, line 1465]: 60: System has non-zero total charge: 2.000000 60: Total charge should normally be an integer. See 60: https://manual.gromacs.org/current/user-guide/floating-point.html 60: for discussion on how close it should be to an integer. 60: 60: 60: 60: Number of degrees of freedom in T-Coupling group rest is 465.00 60: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 60: 60: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: 60: NVE simulation with an initial temperature of zero: will use a Verlet 60: buffer of 10%. Check your energy drift! 60: 60: 60: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: 60: You are using a plain Coulomb cut-off, which might produce artifacts. 60: You might want to consider using PME electrostatics. 60: 60: 60: 60: There were 4 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Setting the LD random seed to 2060440666 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: 60: Generated 330891 of the 330891 1-4 parameter combinations 60: 60: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 60: 60: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 60: Analysing residue names: 60: There are: 10 Protein residues 60: Analysing Protein... 60: 60: This run will generate roughly 0 Mb of data 60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (333 ms) 60: [----------] 4 tests from TopologyInformation (335 ms total) 60: 60: [----------] 4 tests from TrajectoryModuleTest 60: [ RUN ] TrajectoryModuleTest.BasicTest 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] TrajectoryModuleTest.BasicTest (1 ms) 60: [ RUN ] TrajectoryModuleTest.PlotsXOnly 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] TrajectoryModuleTest.PlotsXOnly (1 ms) 60: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (1 ms) 60: [ RUN ] TrajectoryModuleTest.HandlesNoForces 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) 60: [----------] 4 tests from TrajectoryModuleTest (5 ms total) 60: 60: [----------] 5 tests from UnionFinderTest 60: [ RUN ] UnionFinderTest.WorksEmpty 60: [ OK ] UnionFinderTest.WorksEmpty (0 ms) 60: [ RUN ] UnionFinderTest.BasicMerges 60: [ OK ] UnionFinderTest.BasicMerges (0 ms) 60: [ RUN ] UnionFinderTest.LargerMerges 60: [ OK ] UnionFinderTest.LargerMerges (0 ms) 60: [ RUN ] UnionFinderTest.LongRightMerge 60: [ OK ] UnionFinderTest.LongRightMerge (0 ms) 60: [ RUN ] UnionFinderTest.LongLeftMerge 60: [ OK ] UnionFinderTest.LongLeftMerge (0 ms) 60: [----------] 5 tests from UnionFinderTest (0 ms total) 60: 60: [----------] 1 test from MappedUnionFinderTest 60: [ RUN ] MappedUnionFinderTest.BasicMerges 60: [ OK ] MappedUnionFinderTest.BasicMerges (0 ms) 60: [----------] 1 test from MappedUnionFinderTest (0 ms total) 60: 60: [----------] 192 tests from MoleculeTests/DsspModuleTest 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/0 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/2 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/3 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/4 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/5 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/6 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/7 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/8 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/9 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/10 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/11 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/12 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/13 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/14 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/15 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/17 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/18 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/19 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/20 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/21 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/22 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/23 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/24 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/25 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/26 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/27 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/28 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/29 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/30 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/31 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/32 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/33 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/34 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/35 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/36 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/37 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/38 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/39 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/40 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/41 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/42 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/43 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/44 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/46 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/47 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/48 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/49 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/50 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/51 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/52 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/53 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/54 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/55 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/56 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/57 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/58 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/59 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/60 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/61 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/62 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/63 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/64 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/65 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/67 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/68 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/69 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/70 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/71 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/72 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/73 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/74 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/75 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/76 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/77 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/78 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/79 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/81 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/82 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/85 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/86 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/87 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/88 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/89 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/91 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/92 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/93 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/94 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/95 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/96 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/97 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/98 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/99 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/100 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/101 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/102 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/103 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/104 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/105 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/106 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/107 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/108 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/110 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/111 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/112 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/113 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/114 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/115 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/116 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/117 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/118 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/119 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/120 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/121 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/122 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/123 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/124 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/126 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/127 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/129 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/130 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/131 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/132 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/133 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/134 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/135 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/136 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/137 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/138 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/139 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/140 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/141 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/142 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/143 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/144 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/145 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/146 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/147 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/148 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/149 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/151 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/152 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/153 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/154 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/155 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/156 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/157 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/158 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/159 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/160 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/161 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/162 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/163 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/164 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/165 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/166 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/167 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/168 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/169 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/170 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/171 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/172 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/173 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/174 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/175 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/176 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/177 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/180 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/181 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/182 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/183 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/184 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/185 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/187 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/188 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/189 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/190 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/191 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: W. Kabsch, C. Sander 60: Dictionary of protein secondary structure: pattern recognition of 60: hydrogen-bonded and geometrical features 60: Biopolymers (1983) 60: DOI: 10.1002/bip.360221211 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 60: Trajectories 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (9 ms) 60: [----------] 192 tests from MoleculeTests/DsspModuleTest (2357 ms total) 60: 60: [----------] 3 tests from GyrateTests/GyrateModuleTest 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (285 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (5 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms) 60: [----------] 3 tests from GyrateTests/GyrateModuleTest (295 ms total) 60: 60: [----------] 96 tests from HBondTests/HbondModuleTest 60: [ RUN ] HBondTests/HbondModuleTest.Works/0 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/0 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/1 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/2 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/3 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/3 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/4 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/4 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/5 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/5 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/6 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/6 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/7 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/7 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/8 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/8 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/9 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/9 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/10 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/10 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/11 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/11 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/12 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/12 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/13 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/13 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/14 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/14 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/15 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/15 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/16 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/16 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/17 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/17 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/18 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/18 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/19 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/19 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/20 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/20 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/21 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/21 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/22 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/22 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/23 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/23 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/24 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/24 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/25 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/25 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/26 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/26 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/27 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/27 (304 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/28 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/28 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/29 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/29 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/30 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/30 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/31 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/31 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/32 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/32 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/33 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/33 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/34 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/34 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/35 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/35 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/36 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/36 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/37 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/37 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/38 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/38 (235 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/39 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/39 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/40 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/40 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/41 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/41 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/42 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/42 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/43 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/43 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/44 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/44 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/45 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/45 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/46 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/46 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/47 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/47 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/48 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/48 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/49 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/49 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/50 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/50 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/51 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/51 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/52 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/52 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/53 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/53 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/54 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/54 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/55 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/55 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/56 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/56 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/57 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/57 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/58 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/58 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/59 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/59 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/60 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/60 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/61 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 27 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/61 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/62 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 56 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/62 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/63 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 60: Selection 'Protein' has 29 acceptors and 4 donors. 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped 60: [ OK ] HBondTests/HbondModuleTest.Works/63 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/64 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/64 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/65 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/65 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/66 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/66 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/67 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/67 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/68 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/68 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/69 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/69 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/70 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/70 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/71 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/71 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/72 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/72 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/73 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/73 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/74 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/74 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/75 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/75 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/76 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/76 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/77 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/77 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/78 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/78 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/79 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/79 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/80 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/80 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/81 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/81 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/82 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/82 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/83 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/83 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/84 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/84 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/85 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/85 (135 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/86 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/86 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/87 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/87 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/88 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/88 (63 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/89 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/89 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/90 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/90 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/91 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/91 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/92 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/92 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/93 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/93 (47 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/94 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/94 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/95 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: 60: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 60: Selection 'Water' has 1160 acceptors and 1160 donors. 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 60: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 60: Memory Limitation 60: Journal of Chemical Information and Modeling (2024) 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/95 (34 ms) 60: [----------] 96 tests from HBondTests/HbondModuleTest (3290 ms total) 60: 60: [----------] 4 tests from MoleculeTests/ScatteringModule 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. V. Shvetsov, A. E. Schmidt, D. V. Lebedev, V. V. Isaev-Ivanov 60: Method for calculating small-angle neutron scattering spectra using all-atom 60: molecular dynamics trajectories 60: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques (2013) 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (6 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. V. Shvetsov, A. E. Schmidt, D. V. Lebedev, V. V. Isaev-Ivanov 60: Method for calculating small-angle neutron scattering spectra using all-atom 60: molecular dynamics trajectories 60: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques (2013) 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: D. T. Cromer, J. B. Mann 60: X-ray scattering factors computed from numerical Hartree-Fock wave functions 60: Acta Cryst. A (1968) 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (197 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. V. Shvetsov, A. E. Schmidt, D. V. Lebedev, V. V. Isaev-Ivanov 60: Method for calculating small-angle neutron scattering spectra using all-atom 60: molecular dynamics trajectories 60: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques (2013) 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (5 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed 60: based on residue and atom names, since they could not be 60: definitively assigned from the information in your input 60: files. These guessed numbers might deviate from the mass 60: and radius of the atom type. Please check the output 60: files if necessary. Note, that this functionality may 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: A. V. Shvetsov, A. E. Schmidt, D. V. Lebedev, V. V. Isaev-Ivanov 60: Method for calculating small-angle neutron scattering spectra using all-atom 60: molecular dynamics trajectories 60: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques (2013) 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 60: D. T. Cromer, J. B. Mann 60: X-ray scattering factors computed from numerical Hartree-Fock wave functions 60: Acta Cryst. A (1968) 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (44 ms) 60: [----------] 4 tests from MoleculeTests/ScatteringModule (256 ms total) 60: 60: [----------] Global test environment tear-down 60: [==========] 393 tests from 21 test suites ran. (6943 ms total) 60: [ PASSED ] 393 tests. 60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 6.97 sec test 61 Start 61: EnergyAnalysisUnitTests 61: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/energyanalysis-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/EnergyAnalysisUnitTests.xml" 61: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/tests 61: Test timeout computed to be: 30 61: [==========] Running 12 tests from 5 test suites. 61: [----------] Global test environment set-up. 61: [----------] 2 tests from EnergyTermTest 61: [ RUN ] EnergyTermTest.ConstructWorks 61: [ OK ] EnergyTermTest.ConstructWorks (0 ms) 61: [ RUN ] EnergyTermTest.AddFrameWorks 61: [ OK ] EnergyTermTest.AddFrameWorks (0 ms) 61: [----------] 2 tests from EnergyTermTest (0 ms total) 61: 61: [----------] 1 test from DhdlTest 61: [ RUN ] DhdlTest.ExtractDhdl 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/dhdl.edr as double precision energy file 61: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/dhdl.tpr, VERSION 2016-dev-20160810-e3ded7f (double precision) 61: Note: file tpx version 110, software tpx version 137 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Reading energy frame 6 time 0.060 Reading energy frame 7 time 0.070 Reading energy frame 8 time 0.080 Reading energy frame 9 time 0.090 Reading energy frame 10 time 0.100 Reading energy frame 11 time 0.110 Reading energy frame 12 time 0.120 Reading energy frame 13 time 0.130 Reading energy frame 14 time 0.140 Reading energy frame 15 time 0.150 Reading energy frame 16 time 0.160 Reading energy frame 17 time 0.170 Reading energy frame 18 time 0.180 Reading energy frame 19 time 0.190 Reading energy frame 20 time 0.200 Reading energy frame 30 time 0.300 Reading energy frame 40 time 0.400 Reading energy frame 50 time 0.500 Reading energy frame 60 time 0.600 Reading energy frame 70 time 0.700 Reading energy frame 80 time 0.800 Reading energy frame 90 time 0.900 Reading energy frame 100 time 1.000 Last energy frame read 100 time 1.000 61: 61: 61: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg 61: [ OK ] DhdlTest.ExtractDhdl (5 ms) 61: [----------] 1 test from DhdlTest (5 ms total) 61: 61: [----------] 1 test from OriresTest 61: [ RUN ] OriresTest.ExtractOrires 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/orires.edr as single precision energy file 61: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/orires.tpr, VERSION 2017-dev-20170725-fea8651 (single precision) 61: Note: file tpx version 111, software tpx version 137 61: Found 7 orientation restraints with 1 experimentsSelect the orientation restraint labels you want (-1 is all) 61: End your selection with 0 61: Selecting all 7 orientation restraints 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 61: [ OK ] OriresTest.ExtractOrires (6 ms) 61: [----------] 1 test from OriresTest (6 ms total) 61: 61: [----------] 5 tests from EnergyTest 61: [ RUN ] EnergyTest.ExtractEnergy 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: 61: Select the terms you want from the following list by 61: selecting either (part of) the name or the number or a combination. 61: End your selection with an empty line or a zero. 61: ------------------------------------------------------------------- 61: 1 LJ-(SR) 2 Disper.-corr. 3 Coulomb-(SR) 4 Coul.-recip. 61: 5 Potential 6 Kinetic-En. 7 Total-Energy 8 Temperature 61: 9 Pres.-DC 10 Pressure 11 Box-X 12 Box-Y 61: 13 Box-Z 14 Volume 15 Density 16 pV 61: 17 Enthalpy 18 Vir-XX 19 Vir-XY 20 Vir-XZ 61: 21 Vir-YX 22 Vir-YY 23 Vir-YZ 24 Vir-ZX 61: 25 Vir-ZY 26 Vir-ZZ 27 Pres-XX 28 Pres-XY 61: 29 Pres-XZ 30 Pres-YX 31 Pres-YY 32 Pres-YZ 61: 33 Pres-ZX 34 Pres-ZY 35 Pres-ZZ 36 #Surf*SurfTen 61: 37 Box-Vel-XX 38 Box-Vel-YY 39 Box-Vel-ZZ 40 T-System 61: 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 61: 61: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 3 data sets 61: All statistics are over 5001 points 61: 61: Energy Average Err.Est. RMSD Tot-Drift 61: ------------------------------------------------------------------------------- 61: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) 61: [ OK ] EnergyTest.ExtractEnergy (1 ms) 61: [ RUN ] EnergyTest.ExtractEnergyByNumber 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: 61: Select the terms you want from the following list by 61: selecting either (part of) the name or the number or a combination. 61: End your selection with an empty line or a zero. 61: ------------------------------------------------------------------- 61: 1 LJ-(SR) 2 Disper.-corr. 3 Coulomb-(SR) 4 Coul.-recip. 61: 5 Potential 6 Kinetic-En. 7 Total-Energy 8 Temperature 61: 9 Pres.-DC 10 Pressure 11 Box-X 12 Box-Y 61: 13 Box-Z 14 Volume 15 Density 16 pV 61: 17 Enthalpy 18 Vir-XX 19 Vir-XY 20 Vir-XZ 61: 21 Vir-YX 22 Vir-YY 23 Vir-YZ 24 Vir-ZX 61: 25 Vir-ZY 26 Vir-ZZ 27 Pres-XX 28 Pres-XY 61: 29 Pres-XZ 30 Pres-YX 31 Pres-YY 32 Pres-YZ 61: 33 Pres-ZX 34 Pres-ZY 35 Pres-ZZ 36 #Surf*SurfTen 61: 37 Box-Vel-XX 38 Box-Vel-YY 39 Box-Vel-ZZ 40 T-System 61: 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 61: 61: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 3 data sets 61: All statistics are over 5001 points 61: 61: Energy Average Err.Est. RMSD Tot-Drift 61: ------------------------------------------------------------------------------- 61: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Pres. DC -268.49 3 8.52175 13.2804 (bar) 61: [ OK ] EnergyTest.ExtractEnergyByNumber (1 ms) 61: [ RUN ] EnergyTest.ExtractEnergyMixed 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: 61: Select the terms you want from the following list by 61: selecting either (part of) the name or the number or a combination. 61: End your selection with an empty line or a zero. 61: ------------------------------------------------------------------- 61: 1 LJ-(SR) 2 Disper.-corr. 3 Coulomb-(SR) 4 Coul.-recip. 61: 5 Potential 6 Kinetic-En. 7 Total-Energy 8 Temperature 61: 9 Pres.-DC 10 Pressure 11 Box-X 12 Box-Y 61: 13 Box-Z 14 Volume 15 Density 16 pV 61: 17 Enthalpy 18 Vir-XX 19 Vir-XY 20 Vir-XZ 61: 21 Vir-YX 22 Vir-YY 23 Vir-YZ 24 Vir-ZX 61: 25 Vir-ZY 26 Vir-ZZ 27 Pres-XX 28 Pres-XY 61: 29 Pres-XZ 30 Pres-YX 31 Pres-YY 32 Pres-YZ 61: 33 Pres-ZX 34 Pres-ZY 35 Pres-ZZ 36 #Surf*SurfTen 61: 37 Box-Vel-XX 38 Box-Vel-YY 39 Box-Vel-ZZ 40 T-System 61: 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 61: 61: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 4 data sets 61: All statistics are over 5001 points 61: 61: Energy Average Err.Est. RMSD Tot-Drift 61: ------------------------------------------------------------------------------- 61: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 61: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 61: [ OK ] EnergyTest.ExtractEnergyMixed (2 ms) 61: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 61: 61: Select the terms you want from the following list by 61: selecting either (part of) the name or the number or a combination. 61: End your selection with an empty line or a zero. 61: ------------------------------------------------------------------- 61: 1 Bond 2 Angle 3 Proper-Dih. 4 Per.-Imp.-Dih. 61: 5 LJ-14 6 Coulomb-14 7 LJ-(SR) 8 Coulomb-(SR) 61: 9 Coul.-recip. 10 Potential 11 Kinetic-En. 12 Total-Energy 61: 13 Conserved-En. 14 Temperature 15 Pressure 16 Constr.-rmsd 61: 17 Vir-XX 18 Vir-XY 19 Vir-XZ 20 Vir-YX 61: 21 Vir-YY 22 Vir-YZ 23 Vir-ZX 24 Vir-ZY 61: 25 Vir-ZZ 26 Pres-XX 27 Pres-XY 28 Pres-XZ 61: 29 Pres-YX 30 Pres-YY 31 Pres-YZ 32 Pres-ZX 61: 33 Pres-ZY 34 Pres-ZZ 35 #Surf*SurfTen 36 2CosZ*Vel-X 61: 37 1/Viscosity 38 T-System 39 Lamb-System 61: 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Last energy frame read 2 time 0.004 61: 61: Statistics over 3 steps [ 0.0000 through 0.0040 ps ], 1 data sets 61: All statistics are over 3 points (frames) 61: 61: Energy Average Err.Est. RMSD Tot-Drift 61: ------------------------------------------------------------------------------- 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 61: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (0 ms) 61: [ RUN ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 61: 61: Select the terms you want from the following list by 61: selecting either (part of) the name or the number or a combination. 61: End your selection with an empty line or a zero. 61: ------------------------------------------------------------------- 61: 1 Bond 2 Angle 3 Proper-Dih. 4 Per.-Imp.-Dih. 61: 5 LJ-14 6 Coulomb-14 7 LJ-(SR) 8 Coulomb-(SR) 61: 9 Coul.-recip. 10 Potential 11 Kinetic-En. 12 Total-Energy 61: 13 Conserved-En. 14 Temperature 15 Pressure 16 Constr.-rmsd 61: 17 Vir-XX 18 Vir-XY 19 Vir-XZ 20 Vir-YX 61: 21 Vir-YY 22 Vir-YZ 23 Vir-ZX 24 Vir-ZY 61: 25 Vir-ZZ 26 Pres-XX 27 Pres-XY 28 Pres-XZ 61: 29 Pres-YX 30 Pres-YY 31 Pres-YZ 32 Pres-ZX 61: 33 Pres-ZY 34 Pres-ZZ 35 #Surf*SurfTen 36 2CosZ*Vel-X 61: 37 1/Viscosity 38 T-System 39 Lamb-System 61: 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Last energy frame read 2 time 0.004 61: 61: Statistics over 3 steps [ 0.0000 through 0.0040 ps ], 2 data sets 61: All statistics are over 3 points (frames) 61: 61: Energy Average Err.Est. RMSD Tot-Drift 61: ------------------------------------------------------------------------------- 61: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 61: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) 61: [----------] 5 tests from EnergyTest (7 ms total) 61: 61: [----------] 3 tests from ViscosityTest 61: [ RUN ] ViscosityTest.EinsteinViscosity 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 61: 61: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 12 data sets 61: All statistics are over 5001 points 61: 61: Energy Average Err.Est. RMSD Tot-Drift 61: ------------------------------------------------------------------------------- 61: Pres-XX 20.2092 65 717.193 185.978 (bar) 61: Pres-XY -47.7351 39 372.522 207.456 (bar) 61: Pres-XZ 11.477 31 379.79 6.80818 (bar) 61: Pres-YX -47.7106 39 372.525 207.5 (bar) 61: Pres-YY 38.9241 40 803.899 -27.1505 (bar) 61: Pres-YZ -41.3534 45 401.216 114.663 (bar) 61: Pres-ZX 11.5238 31 379.804 6.91707 (bar) 61: Pres-ZY -41.3119 45 401.196 114.743 (bar) 61: Pres-ZZ -43.1021 63 748.522 -173.491 (bar) 61: Temperature 300.001 0.02 5.8425 -0.0130558 (K) 61: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps 61: [ OK ] ViscosityTest.EinsteinViscosity (61 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 61: 61: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 12 data sets 61: All statistics are over 5001 points 61: 61: Energy Average Err.Est. RMSD Tot-Drift 61: ------------------------------------------------------------------------------- 61: Pres-XX 20.2092 65 717.193 185.978 (bar) 61: Pres-XY -47.7351 39 372.522 207.456 (bar) 61: Pres-XZ 11.477 31 379.79 6.80818 (bar) 61: Pres-YX -47.7106 39 372.525 207.5 (bar) 61: Pres-YY 38.9241 40 803.899 -27.1505 (bar) 61: Pres-YZ -41.3534 45 401.216 114.663 (bar) 61: Pres-ZX 11.5238 31 379.804 6.91707 (bar) 61: Pres-ZY -41.3119 45 401.196 114.743 (bar) 61: Pres-ZZ -43.1021 63 748.522 -173.491 (bar) 61: Temperature 300.001 0.02 5.8425 -0.0130558 (K) 61: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps 61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (53 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 61: 61: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 12 data sets 61: All statistics are over 5001 points 61: 61: Energy Average Err.Est. RMSD Tot-Drift 61: ------------------------------------------------------------------------------- 61: Pres-XX 20.2092 65 717.193 185.978 (bar) 61: Pres-XY -47.7351 39 372.522 207.456 (bar) 61: Pres-XZ 11.477 31 379.79 6.80818 (bar) 61: Pres-YX -47.7106 39 372.525 207.5 (bar) 61: Pres-YY 38.9241 40 803.899 -27.1505 (bar) 61: Pres-YZ -41.3534 45 401.216 114.663 (bar) 61: Pres-ZX 11.5238 31 379.804 6.91707 (bar) 61: Pres-ZY -41.3119 45 401.196 114.743 (bar) 61: Pres-ZZ -43.1021 63 748.522 -173.491 (bar) 61: Temperature 300.001 0.02 5.8425 -0.0130558 (K) 61: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps 61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (38 ms) 61: [----------] 3 tests from ViscosityTest (153 ms total) 61: 61: [----------] Global test environment tear-down 61: [==========] 12 tests from 5 test suites ran. (174 ms total) 61: [ PASSED ] 12 tests. 61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.19 sec test 62 Start 62: ToolUnitTests 62: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/tool-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/ToolUnitTests.xml" 62: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests 62: Test timeout computed to be: 1920 62: [==========] Running 63 tests from 8 test suites. 62: [----------] Global test environment set-up. 62: [----------] 2 tests from DumpTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file lysozyme.top, line 1465]: 62: System has non-zero total charge: 2.000000 62: Total charge should normally be an integer. See 62: https://manual.gromacs.org/current/user-guide/floating-point.html 62: for discussion on how close it should be to an integer. 62: 62: 62: 62: Number of degrees of freedom in T-Coupling group rest is 465.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.mdp]: 62: NVE simulation with an initial temperature of zero: will use a Verlet 62: buffer of 10%. Check your energy drift! 62: 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 4 NOTEs 62: Setting the LD random seed to -176293127 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: 62: Generated 330891 of the 330891 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 62: 62: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 62: Analysing residue names: 62: There are: 10 Protein residues 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data 62: [ RUN ] DumpTest.WorksWithTpr 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr: 62: inputrec: 62: integrator = md 62: tinit = 0 62: dt = 0.001 62: nsteps = 0 62: init-step = 0 62: simulation-part = 1 62: mts = false 62: mass-repartition-factor = 1 62: comm-mode = Linear 62: nstcomm = 100 62: bd-fric = 0 62: ld-seed = -176293127 62: emtol = 10 62: emstep = 0.01 62: niter = 20 62: fcstep = 0 62: nstcgsteep = 1000 62: nbfgscorr = 10 62: rtpi = 0.05 62: nstxout = 0 62: nstvout = 0 62: nstfout = 0 62: nstlog = 1000 62: nstcalcenergy = 100 62: nstenergy = 1000 62: nstxout-compressed = 0 62: compressed-x-precision = 1000 62: cutoff-scheme = Verlet 62: nstlist = 10 62: pbc = xyz 62: periodic-molecules = false 62: verlet-buffer-tolerance = -1 62: verlet-buffer-pressure-tolerance = 0.5 62: rlist = 1.1 62: coulombtype = Cut-off 62: coulomb-modifier = Potential-shift 62: rcoulomb-switch = 0 62: rcoulomb = 1 62: epsilon-r = 1 62: epsilon-rf = inf 62: vdw-type = Cut-off 62: vdw-modifier = Potential-shift 62: rvdw-switch = 0 62: rvdw = 1 62: DispCorr = No 62: table-extension = 1 62: fourierspacing = 0.12 62: fourier-nx = 0 62: fourier-ny = 0 62: fourier-nz = 0 62: pme-order = 4 62: ewald-rtol = 1e-05 62: ewald-rtol-lj = 0.001 62: lj-pme-comb-rule = Geometric 62: ewald-geometry = 3d 62: epsilon-surface = 0 62: ensemble-temperature-setting = not available 62: tcoupl = No 62: nsttcouple = -1 62: nh-chain-length = 0 62: print-nose-hoover-chain-variables = false 62: pcoupl = No 62: refcoord-scaling = No 62: posres-com: not available 62: posres-comB: not available 62: QMMM = false 62: qm-opts: 62: ngQM = 0 62: constraint-algorithm = Lincs 62: continuation = false 62: Shake-SOR = false 62: shake-tol = 0.0001 62: lincs-order = 4 62: lincs-iter = 1 62: lincs-warnangle = 30 62: nwall = 0 62: wall-type = 9-3 62: wall-r-linpot = -1 62: wall-atomtype[0] = -1 62: wall-atomtype[1] = -1 62: wall-density[0] = 0 62: wall-density[1] = 0 62: wall-ewald-zfac = 3 62: pull = false 62: awh = false 62: rotation = false 62: interactiveMD = false 62: disre = No 62: disre-weighting = Conservative 62: disre-mixed = false 62: dr-fc = 1000 62: dr-tau = 0 62: nstdisreout = 100 62: orire-fc = 0 62: orire-tau = 0 62: nstorireout = 100 62: free-energy = no 62: cos-acceleration = 0 62: deform (3x3): 62: deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: simulated-tempering = false 62: swapcoords = no 62: userint1 = 0 62: userint2 = 0 62: userint3 = 0 62: userint4 = 0 62: userreal1 = 0 62: userreal2 = 0 62: userreal3 = 0 62: userreal4 = 0 62: applied-forces: 62: electric-field: 62: x: 62: E0 = 0 62: omega = 0 62: t0 = 0 62: sigma = 0 62: y: 62: E0 = 0 62: omega = 0 62: t0 = 0 62: sigma = 0 62: z: 62: E0 = 0 62: omega = 0 62: t0 = 0 62: sigma = 0 62: density-guided-simulation: 62: active = false 62: group = protein 62: similarity-measure = inner-product 62: atom-spreading-weight = unity 62: force-constant = 1e+09 62: gaussian-transform-spreading-width = 0.2 62: gaussian-transform-spreading-range-in-multiples-of-width = 4 62: reference-density-filename = reference.mrc 62: nst = 1 62: normalize-densities = true 62: adaptive-force-scaling = false 62: adaptive-force-scaling-time-constant = 4 62: shift-vector = 62: transformation-matrix = 62: qmmm-cp2k: 62: active = false 62: qmgroup = System 62: qmmethod = PBE 62: qmfilenames = 62: qmcharge = 0 62: qmmultiplicity = 1 62: colvars: 62: active = false 62: configfile = 62: seed = -1 62: nnpot: 62: active = false 62: modelfile = model.pt 62: input-group = System 62: model-input1 = 62: model-input2 = 62: model-input3 = 62: model-input4 = 62: grpopts: 62: nrdf: 465 62: ref-t: 0 62: tau-t: 0 62: annealing: No 62: annealing-npoints: 0 62: acc: 0 0 0 62: nfreeze: N N N 62: energygrp-flags[ 0]: 0 62: header: 62: bIr = present 62: bBox = present 62: bTop = present 62: bX = present 62: bV = present 62: bF = not present 62: natoms = 156 62: lambda = 0.000000e+00 62: buffer size = 57082 62: topology: 62: name="First 10 residues from 1AKI" 62: #atoms = 156 62: #molblock = 1 62: molblock (0): 62: moltype = 0 "Protein_chain_B" 62: #molecules = 1 62: #posres_xA = 0 62: #posres_xB = 0 62: bIntermolecularInteractions = false 62: ffparams: 62: atnr=10 62: ntypes=212 62: functype[0]=LJ_SR, c6= 3.35274678e-03, c12= 3.95094442e-06 62: functype[1]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[2]=LJ_SR, c6= 2.60916961e-03, c12= 3.84022374e-06 62: functype[3]=LJ_SR, c6= 6.41072082e-04, c12= 3.43856290e-07 62: functype[4]=LJ_SR, c6= 4.04775915e-03, c12= 7.32754594e-06 62: functype[5]=LJ_SR, c6= 2.81521126e-03, c12= 2.50631820e-06 62: functype[6]=LJ_SR, c6= 2.80388560e-03, c12= 4.30621225e-06 62: functype[7]=LJ_SR, c6= 5.81477529e-04, c12= 2.82897505e-07 62: functype[8]=LJ_SR, c6= 6.03335344e-04, c12= 2.35915461e-07 62: functype[9]=LJ_SR, c6= 7.20490366e-03, c12= 1.15394674e-05 62: functype[10]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[11]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[12]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[13]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[14]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[15]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[16]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[17]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[18]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[19]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[20]=LJ_SR, c6= 2.60916961e-03, c12= 3.84022374e-06 62: functype[21]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[22]=LJ_SR, c6= 2.03050409e-03, c12= 3.73260587e-06 62: functype[23]=LJ_SR, c6= 4.98894161e-04, c12= 3.34220112e-07 62: functype[24]=LJ_SR, c6= 3.15004110e-03, c12= 7.12219987e-06 62: functype[25]=LJ_SR, c6= 2.19084952e-03, c12= 2.43608151e-06 62: functype[26]=LJ_SR, c6= 2.18203568e-03, c12= 4.18553559e-06 62: functype[27]=LJ_SR, c6= 4.52516577e-04, c12= 2.74969627e-07 62: functype[28]=LJ_SR, c6= 4.69526733e-04, c12= 2.29304201e-07 62: functype[29]=LJ_SR, c6= 5.60698940e-03, c12= 1.12160870e-05 62: functype[30]=LJ_SR, c6= 6.41072082e-04, c12= 3.43856290e-07 62: functype[31]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[32]=LJ_SR, c6= 4.98894161e-04, c12= 3.34220112e-07 62: functype[33]=LJ_SR, c6= 1.22578125e-04, c12= 2.99263000e-08 62: functype[34]=LJ_SR, c6= 7.73964023e-04, c12= 6.37726703e-07 62: functype[35]=LJ_SR, c6= 5.38290978e-04, c12= 2.18128423e-07 62: functype[36]=LJ_SR, c6= 5.36125420e-04, c12= 3.74775753e-07 62: functype[37]=LJ_SR, c6= 1.11183168e-04, c12= 2.46209706e-08 62: functype[38]=LJ_SR, c6= 1.15362558e-04, c12= 2.05320568e-08 62: functype[39]=LJ_SR, c6= 1.37763538e-03, c12= 1.00429619e-06 62: functype[40]=LJ_SR, c6= 4.04775915e-03, c12= 7.32754594e-06 62: functype[41]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[42]=LJ_SR, c6= 3.15004110e-03, c12= 7.12219987e-06 62: functype[43]=LJ_SR, c6= 7.73964023e-04, c12= 6.37726703e-07 62: functype[44]=LJ_SR, c6= 4.88684509e-03, c12= 1.35898974e-05 62: functype[45]=LJ_SR, c6= 3.39879445e-03, c12= 4.64829665e-06 62: functype[46]=LJ_SR, c6= 3.38512102e-03, c12= 7.98643684e-06 62: functype[47]=LJ_SR, c6= 7.02015733e-04, c12= 5.24670621e-07 62: functype[48]=LJ_SR, c6= 7.28404594e-04, c12= 4.37536244e-07 62: functype[49]=LJ_SR, c6= 8.69845432e-03, c12= 2.14014596e-05 62: functype[50]=LJ_SR, c6= 2.81521126e-03, c12= 2.50631820e-06 62: functype[51]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[52]=LJ_SR, c6= 2.19084952e-03, c12= 2.43608151e-06 62: functype[53]=LJ_SR, c6= 5.38290978e-04, c12= 2.18128423e-07 62: functype[54]=LJ_SR, c6= 3.39879445e-03, c12= 4.64829665e-06 62: functype[55]=LJ_SR, c6= 2.36385715e-03, c12= 1.58990617e-06 62: functype[56]=LJ_SR, c6= 2.35434729e-03, c12= 2.73168564e-06 62: functype[57]=LJ_SR, c6= 4.88251036e-04, c12= 1.79458653e-07 62: functype[58]=LJ_SR, c6= 5.06604455e-04, c12= 1.49655159e-07 62: functype[59]=LJ_SR, c6= 6.04976375e-03, c12= 7.32016804e-06 62: functype[60]=LJ_SR, c6= 2.80388560e-03, c12= 4.30621225e-06 62: functype[61]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[62]=LJ_SR, c6= 2.18203568e-03, c12= 4.18553559e-06 62: functype[63]=LJ_SR, c6= 5.36125420e-04, c12= 3.74775753e-07 62: functype[64]=LJ_SR, c6= 3.38512102e-03, c12= 7.98643684e-06 62: functype[65]=LJ_SR, c6= 2.35434729e-03, c12= 2.73168564e-06 62: functype[66]=LJ_SR, c6= 2.34487570e-03, c12= 4.69342567e-06 62: functype[67]=LJ_SR, c6= 4.86286790e-04, c12= 3.08335570e-07 62: functype[68]=LJ_SR, c6= 5.04566372e-04, c12= 2.57128914e-07 62: functype[69]=LJ_SR, c6= 6.02542540e-03, c12= 1.25770931e-05 62: functype[70]=LJ_SR, c6= 5.81477529e-04, c12= 2.82897505e-07 62: functype[71]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[72]=LJ_SR, c6= 4.52516577e-04, c12= 2.74969627e-07 62: functype[73]=LJ_SR, c6= 1.11183168e-04, c12= 2.46209706e-08 62: functype[74]=LJ_SR, c6= 7.02015733e-04, c12= 5.24670621e-07 62: functype[75]=LJ_SR, c6= 4.88251036e-04, c12= 1.79458653e-07 62: functype[76]=LJ_SR, c6= 4.86286790e-04, c12= 3.08335570e-07 62: functype[77]=LJ_SR, c6= 1.00847496e-04, c12= 2.02561691e-08 62: functype[78]=LJ_SR, c6= 1.04638366e-04, c12= 1.68921372e-08 62: functype[79]=LJ_SR, c6= 1.24956934e-03, c12= 8.26254733e-07 62: functype[80]=LJ_SR, c6= 6.03335344e-04, c12= 2.35915461e-07 62: functype[81]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[82]=LJ_SR, c6= 4.69526733e-04, c12= 2.29304201e-07 62: functype[83]=LJ_SR, c6= 1.15362558e-04, c12= 2.05320568e-08 62: functype[84]=LJ_SR, c6= 7.28404594e-04, c12= 4.37536244e-07 62: functype[85]=LJ_SR, c6= 5.06604455e-04, c12= 1.49655159e-07 62: functype[86]=LJ_SR, c6= 5.04566372e-04, c12= 2.57128914e-07 62: functype[87]=LJ_SR, c6= 1.04638366e-04, c12= 1.68921372e-08 62: functype[88]=LJ_SR, c6= 1.08571736e-04, c12= 1.40867851e-08 62: functype[89]=LJ_SR, c6= 1.29654081e-03, c12= 6.89034944e-07 62: functype[90]=LJ_SR, c6= 7.20490366e-03, c12= 1.15394674e-05 62: functype[91]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 62: functype[92]=LJ_SR, c6= 5.60698940e-03, c12= 1.12160870e-05 62: functype[93]=LJ_SR, c6= 1.37763538e-03, c12= 1.00429619e-06 62: functype[94]=LJ_SR, c6= 8.69845432e-03, c12= 2.14014596e-05 62: functype[95]=LJ_SR, c6= 6.04976375e-03, c12= 7.32016804e-06 62: functype[96]=LJ_SR, c6= 6.02542540e-03, c12= 1.25770931e-05 62: functype[97]=LJ_SR, c6= 1.24956934e-03, c12= 8.26254733e-07 62: functype[98]=LJ_SR, c6= 1.29654081e-03, c12= 6.89034944e-07 62: functype[99]=LJ_SR, c6= 1.54830174e-02, c12= 3.37031588e-05 62: functype[100]=BONDS, b0A= 1.01000e-01, cbA= 3.63171e+05, b0B= 1.01000e-01, cbB= 3.63171e+05 62: functype[101]=BONDS, b0A= 1.47100e-01, cbA= 3.07106e+05, b0B= 1.47100e-01, cbB= 3.07106e+05 62: functype[102]=BONDS, b0A= 1.09000e-01, cbA= 2.84512e+05, b0B= 1.09000e-01, cbB= 2.84512e+05 62: functype[103]=BONDS, b0A= 1.52900e-01, cbA= 2.24262e+05, b0B= 1.52900e-01, cbB= 2.24262e+05 62: functype[104]=BONDS, b0A= 1.52200e-01, cbA= 2.65266e+05, b0B= 1.52200e-01, cbB= 2.65266e+05 62: functype[105]=BONDS, b0A= 1.22900e-01, cbA= 4.76976e+05, b0B= 1.22900e-01, cbB= 4.76976e+05 62: functype[106]=BONDS, b0A= 1.33500e-01, cbA= 4.10032e+05, b0B= 1.33500e-01, cbB= 4.10032e+05 62: functype[107]=BONDS, b0A= 1.44900e-01, cbA= 2.82002e+05, b0B= 1.44900e-01, cbB= 2.82002e+05 62: functype[108]=BONDS, b0A= 1.51000e-01, cbA= 2.65266e+05, b0B= 1.51000e-01, cbB= 2.65266e+05 62: functype[109]=BONDS, b0A= 1.40000e-01, cbA= 3.92459e+05, b0B= 1.40000e-01, cbB= 3.92459e+05 62: functype[110]=BONDS, b0A= 1.08000e-01, cbA= 3.07106e+05, b0B= 1.08000e-01, cbB= 3.07106e+05 62: functype[111]=BONDS, b0A= 1.46300e-01, cbA= 2.82002e+05, b0B= 1.46300e-01, cbB= 2.82002e+05 62: functype[112]=BONDS, b0A= 1.34000e-01, cbA= 4.02501e+05, b0B= 1.34000e-01, cbB= 4.02501e+05 62: functype[113]=BONDS, b0A= 1.81000e-01, cbA= 1.85770e+05, b0B= 1.81000e-01, cbB= 1.85770e+05 62: functype[114]=BONDS, b0A= 1.33600e-01, cbA= 2.29283e+05, b0B= 1.33600e-01, cbB= 2.29283e+05 62: functype[115]=BONDS, b0A= 1.25000e-01, cbA= 5.48941e+05, b0B= 1.25000e-01, cbB= 5.48941e+05 62: functype[116]=ANGLES, thA= 1.09500e+02, ctA= 2.92880e+02, thB= 1.09500e+02, ctB= 2.92880e+02 62: functype[117]=ANGLES, thA= 1.11200e+02, ctA= 6.69440e+02, thB= 1.11200e+02, ctB= 6.69440e+02 62: functype[118]=ANGLES, thA= 1.10700e+02, ctA= 3.13800e+02, thB= 1.10700e+02, ctB= 3.13800e+02 62: functype[119]=ANGLES, thA= 1.11100e+02, ctA= 5.27184e+02, thB= 1.11100e+02, ctB= 5.27184e+02 62: functype[120]=ANGLES, thA= 1.12700e+02, ctA= 4.88273e+02, thB= 1.12700e+02, ctB= 4.88273e+02 62: functype[121]=ANGLES, thA= 1.07800e+02, ctA= 2.76144e+02, thB= 1.07800e+02, ctB= 2.76144e+02 62: functype[122]=ANGLES, thA= 1.20400e+02, ctA= 6.69440e+02, thB= 1.20400e+02, ctB= 6.69440e+02 62: functype[123]=ANGLES, thA= 1.16600e+02, ctA= 5.85760e+02, thB= 1.16600e+02, ctB= 5.85760e+02 62: functype[124]=ANGLES, thA= 1.22900e+02, ctA= 6.69440e+02, thB= 1.22900e+02, ctB= 6.69440e+02 62: functype[125]=ANGLES, thA= 1.19800e+02, ctA= 2.92880e+02, thB= 1.19800e+02, ctB= 2.92880e+02 62: functype[126]=ANGLES, thA= 1.21900e+02, ctA= 4.18400e+02, thB= 1.21900e+02, ctB= 4.18400e+02 62: functype[127]=ANGLES, thA= 1.18400e+02, ctA= 3.17984e+02, thB= 1.18400e+02, ctB= 3.17984e+02 62: functype[128]=ANGLES, thA= 1.09700e+02, ctA= 6.69440e+02, thB= 1.09700e+02, ctB= 6.69440e+02 62: functype[129]=ANGLES, thA= 1.10100e+02, ctA= 5.27184e+02, thB= 1.10100e+02, ctB= 5.27184e+02 62: functype[130]=ANGLES, thA= 1.14000e+02, ctA= 5.27184e+02, thB= 1.14000e+02, ctB= 5.27184e+02 62: functype[131]=ANGLES, thA= 1.20000e+02, ctA= 5.85760e+02, thB= 1.20000e+02, ctB= 5.85760e+02 62: functype[132]=ANGLES, thA= 1.20000e+02, ctA= 5.27184e+02, thB= 1.20000e+02, ctB= 5.27184e+02 62: functype[133]=ANGLES, thA= 1.20000e+02, ctA= 2.92880e+02, thB= 1.20000e+02, ctB= 2.92880e+02 62: functype[134]=ANGLES, thA= 1.18400e+02, ctA= 2.92880e+02, thB= 1.18400e+02, ctB= 2.92880e+02 62: functype[135]=ANGLES, thA= 1.23200e+02, ctA= 4.18400e+02, thB= 1.23200e+02, ctB= 4.18400e+02 62: functype[136]=ANGLES, thA= 1.08600e+02, ctA= 4.18400e+02, thB= 1.08600e+02, ctB= 4.18400e+02 62: functype[137]=ANGLES, thA= 9.60000e+01, ctA= 3.68192e+02, thB= 9.60000e+01, ctB= 3.68192e+02 62: functype[138]=ANGLES, thA= 1.17000e+02, ctA= 5.85760e+02, thB= 1.17000e+02, ctB= 5.85760e+02 62: functype[139]=ANGLES, thA= 1.26000e+02, ctA= 6.69440e+02, thB= 1.26000e+02, ctB= 6.69440e+02 62: functype[140]=PDIHS, phiA= 1.80000000e+02, cpA= 4.39320000e+01, phiB= 1.80000000e+02, cpB= 4.39320000e+01, mult=2 62: functype[141]=PDIHS, phiA= 1.80000000e+02, cpA= 4.18400000e+00, phiB= 1.80000000e+02, cpB= 4.18400000e+00, mult=2 62: functype[142]=PDIHS, phiA= 1.80000000e+02, cpA= 4.60240000e+00, phiB= 1.80000000e+02, cpB= 4.60240000e+00, mult=2 62: functype[143]=RBDIHS, rbcA[0]= 5.46010000e-01, rbcA[1]= 1.63803000e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-2.18405000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 5.46010000e-01, rbcB[1]= 1.63803000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-2.18405000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[144]=RBDIHS, rbcA[0]= 7.25920000e-01, rbcA[1]= 2.17777000e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-2.90370000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 7.25920000e-01, rbcB[1]= 2.17777000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-2.90370000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[145]=RBDIHS, rbcA[0]= 1.27612000e+00, rbcA[1]= 1.16734000e+00, rbcA[2]= 8.95380000e-01, rbcA[3]=-3.33884000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 1.27612000e+00, rbcB[1]= 1.16734000e+00, rbcB[2]= 8.95380000e-01, rbcB[3]=-3.33884000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[146]=RBDIHS, rbcA[0]=-6.91824000e+00, rbcA[1]= 4.67562000e+00, rbcA[2]= 2.24262000e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-6.91824000e+00, rbcB[1]= 4.67562000e+00, rbcB[2]= 2.24262000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[147]=RBDIHS, rbcA[0]= 9.70690000e-01, rbcA[1]= 2.91206000e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-3.88275000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 9.70690000e-01, rbcB[1]= 2.91206000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-3.88275000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[148]=RBDIHS, rbcA[0]= 6.27600000e-01, rbcA[1]= 1.88280000e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-2.51040000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 6.27600000e-01, rbcB[1]= 1.88280000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-2.51040000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[149]=RBDIHS, rbcA[0]=-1.58990000e-01, rbcA[1]=-4.76980000e-01, rbcA[2]= 0.00000000e+00, rbcA[3]= 6.35960000e-01, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-1.58990000e-01, rbcB[1]=-4.76980000e-01, rbcB[2]= 0.00000000e+00, rbcB[3]= 6.35960000e-01, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[150]=RBDIHS, rbcA[0]= 1.03637600e+01, rbcA[1]=-6.60654000e+00, rbcA[2]=-1.04934700e+01, rbcA[3]= 6.73624000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 1.03637600e+01, rbcB[1]=-6.60654000e+00, rbcB[2]=-1.04934700e+01, rbcB[3]= 6.73624000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[151]=RBDIHS, rbcA[0]= 5.00825000e+00, rbcA[1]=-1.69870000e+00, rbcA[2]=-3.72380000e-01, rbcA[3]=-2.93716000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 5.00825000e+00, rbcB[1]=-1.69870000e+00, rbcB[2]=-3.72380000e-01, rbcB[3]=-2.93716000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[152]=RBDIHS, rbcA[0]= 2.92880000e+00, rbcA[1]=-1.46440000e+00, rbcA[2]= 2.09200000e-01, rbcA[3]=-1.67360000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 2.92880000e+00, rbcB[1]=-1.46440000e+00, rbcB[2]= 2.09200000e-01, rbcB[3]=-1.67360000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[153]=RBDIHS, rbcA[0]= 5.77183000e+00, rbcA[1]=-2.67148000e+00, rbcA[2]= 9.58140000e-01, rbcA[3]=-4.05848000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 5.77183000e+00, rbcB[1]=-2.67148000e+00, rbcB[2]= 9.58140000e-01, rbcB[3]=-4.05848000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[154]=RBDIHS, rbcA[0]= 8.03330000e-01, rbcA[1]= 2.40999000e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-3.21331000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 8.03330000e-01, rbcB[1]= 2.40999000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-3.21331000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[155]=RBDIHS, rbcA[0]= 2.05016000e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-2.05016000e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 2.05016000e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-2.05016000e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[156]=RBDIHS, rbcA[0]= 3.02879800e+01, rbcA[1]=-4.81160000e+00, rbcA[2]=-2.54763800e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 3.02879800e+01, rbcB[1]=-4.81160000e+00, rbcB[2]=-2.54763800e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[157]=RBDIHS, rbcA[0]= 2.54763800e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-2.54763800e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 2.54763800e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-2.54763800e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[158]=RBDIHS, rbcA[0]= 1.57025500e+01, rbcA[1]= 3.17565600e+01, rbcA[2]=-3.66936000e+00, rbcA[3]=-4.37897500e+01, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 1.57025500e+01, rbcB[1]= 3.17565600e+01, rbcB[2]=-3.66936000e+00, rbcB[3]=-4.37897500e+01, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[159]=RBDIHS, rbcA[0]=-1.03574900e+01, rbcA[1]=-2.95871600e+01, rbcA[2]=-1.16734000e+00, rbcA[3]= 4.11119900e+01, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-1.03574900e+01, rbcB[1]=-2.95871600e+01, rbcB[2]=-1.16734000e+00, rbcB[3]= 4.11119900e+01, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[160]=RBDIHS, rbcA[0]= 4.50199000e+00, rbcA[1]= 7.82410000e-01, rbcA[2]=-1.60247000e+00, rbcA[3]=-3.68192000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 4.50199000e+00, rbcB[1]= 7.82410000e-01, rbcB[2]=-1.60247000e+00, rbcB[3]=-3.68192000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[161]=RBDIHS, rbcA[0]= 4.22590000e-01, rbcA[1]= 2.70705000e+00, rbcA[2]=-3.12964000e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 4.22590000e-01, rbcB[1]= 2.70705000e+00, rbcB[2]=-3.12964000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[162]=RBDIHS, rbcA[0]=-7.65670000e-01, rbcA[1]= 2.70705000e+00, rbcA[2]= 4.02501000e+00, rbcA[3]=-5.96639000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-7.65670000e-01, rbcB[1]= 2.70705000e+00, rbcB[2]= 4.02501000e+00, rbcB[3]=-5.96639000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[163]=RBDIHS, rbcA[0]= 9.66500000e-01, rbcA[1]= 2.89951000e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-3.86601000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 9.66500000e-01, rbcB[1]= 2.89951000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-3.86601000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[164]=RBDIHS, rbcA[0]=-4.23421000e+00, rbcA[1]= 7.22159000e+00, rbcA[2]= 1.90790000e+00, rbcA[3]=-4.89528000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-4.23421000e+00, rbcB[1]= 7.22159000e+00, rbcB[2]= 1.90790000e+00, rbcB[3]=-4.89528000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[165]=RBDIHS, rbcA[0]= 3.03340000e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-3.03340000e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 3.03340000e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-3.03340000e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[166]=RBDIHS, rbcA[0]= 1.02319700e+01, rbcA[1]= 3.52083000e+00, rbcA[2]=-3.97899000e+00, rbcA[3]=-9.77382000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 1.02319700e+01, rbcB[1]= 3.52083000e+00, rbcB[2]=-3.97899000e+00, rbcB[3]=-9.77382000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[167]=RBDIHS, rbcA[0]= 5.49778000e+00, rbcA[1]= 1.41838000e+00, rbcA[2]=-6.91615000e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 5.49778000e+00, rbcB[1]= 1.41838000e+00, rbcB[2]=-6.91615000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[168]=RBDIHS, rbcA[0]=-1.21755000e+00, rbcA[1]=-3.65264000e+00, rbcA[2]= 0.00000000e+00, rbcA[3]= 4.87018000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-1.21755000e+00, rbcB[1]=-3.65264000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 4.87018000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[169]=RBDIHS, rbcA[0]=-1.26775000e+00, rbcA[1]= 3.02085000e+00, rbcA[2]= 1.74473000e+00, rbcA[3]=-3.49782000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-1.26775000e+00, rbcB[1]= 3.02085000e+00, rbcB[2]= 1.74473000e+00, rbcB[3]=-3.49782000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[170]=RBDIHS, rbcA[0]= 3.80117000e+00, rbcA[1]=-6.95172000e+00, rbcA[2]=-1.01671000e+00, rbcA[3]= 4.16726000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 3.80117000e+00, rbcB[1]=-6.95172000e+00, rbcB[2]=-1.01671000e+00, rbcB[3]= 4.16726000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[171]=RBDIHS, rbcA[0]= 3.70280000e-01, rbcA[1]= 1.11086000e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-1.48114000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 3.70280000e-01, rbcB[1]= 1.11086000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-1.48114000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[172]=RBDIHS, rbcA[0]= 3.32042200e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-3.32042200e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 3.32042200e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-3.32042200e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[173]=RBDIHS, rbcA[0]= 1.63176000e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-1.63176000e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 1.63176000e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-1.63176000e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[174]=RBDIHS, rbcA[0]= 3.40787000e+00, rbcA[1]=-2.80537000e+00, rbcA[2]=-3.59820000e-01, rbcA[3]=-2.42670000e-01, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 3.40787000e+00, rbcB[1]=-2.80537000e+00, rbcB[2]=-3.59820000e-01, rbcB[3]=-2.42670000e-01, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[175]=RBDIHS, rbcA[0]=-1.62590200e+01, rbcA[1]= 9.08765000e+00, rbcA[2]= 7.17138000e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-1.62590200e+01, rbcB[1]= 9.08765000e+00, rbcB[2]= 7.17138000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[176]=RBDIHS, rbcA[0]= 9.45590000e-01, rbcA[1]= 2.83675000e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-3.78234000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 9.45590000e-01, rbcB[1]= 2.83675000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-3.78234000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[177]=RBDIHS, rbcA[0]=-1.50624000e+00, rbcA[1]= 5.37225000e+00, rbcA[2]= 1.17989000e+00, rbcA[3]=-5.04590000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-1.50624000e+00, rbcB[1]= 5.37225000e+00, rbcB[2]= 1.17989000e+00, rbcB[3]=-5.04590000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[178]=RBDIHS, rbcA[0]= 1.00416000e+00, rbcA[1]= 3.01248000e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-4.01664000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 1.00416000e+00, rbcB[1]= 3.01248000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-4.01664000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[179]=RBDIHS, rbcA[0]= 8.79268000e+00, rbcA[1]=-1.18344400e+01, rbcA[2]= 1.07529000e+00, rbcA[3]= 1.96648000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 8.79268000e+00, rbcB[1]=-1.18344400e+01, rbcB[2]= 1.07529000e+00, rbcB[3]= 1.96648000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[180]=RBDIHS, rbcA[0]=-5.77392000e+00, rbcA[1]= 3.38485000e+00, rbcA[2]= 2.38906000e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-5.77392000e+00, rbcB[1]= 3.38485000e+00, rbcB[2]= 2.38906000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[181]=RBDIHS, rbcA[0]=-9.08346000e+00, rbcA[1]= 9.75709000e+00, rbcA[2]= 3.45180000e+00, rbcA[3]=-4.12542000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-9.08346000e+00, rbcB[1]= 9.75709000e+00, rbcB[2]= 3.45180000e+00, rbcB[3]=-4.12542000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[182]=RBDIHS, rbcA[0]=-4.70700000e-01, rbcA[1]=-1.41210000e+00, rbcA[2]= 0.00000000e+00, rbcA[3]= 1.88280000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-4.70700000e-01, rbcB[1]=-1.41210000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 1.88280000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[183]=RBDIHS, rbcA[0]= 3.43088000e+00, rbcA[1]= 0.00000000e+00, rbcA[2]=-3.43088000e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 3.43088000e+00, rbcB[1]= 0.00000000e+00, rbcB[2]=-3.43088000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[184]=RBDIHS, rbcA[0]= 2.57316000e+00, rbcA[1]= 3.49782000e+00, rbcA[2]=-1.10039000e+00, rbcA[3]=-4.97059000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]= 2.57316000e+00, rbcB[1]= 3.49782000e+00, rbcB[2]=-1.10039000e+00, rbcB[3]=-4.97059000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[185]=RBDIHS, rbcA[0]=-8.22160000e-01, rbcA[1]= 1.12759000e+00, rbcA[2]=-3.05440000e-01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 62: rbcB[0]=-8.22160000e-01, rbcB[1]= 1.12759000e+00, rbcB[2]=-3.05440000e-01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 62: functype[186]=LJ14, c6A= 3.20536041e-04, c12A= 1.71928145e-07, c6B= 3.20536041e-04, c12B= 1.71928145e-07 62: functype[187]=LJ14, c6A= 1.30458481e-03, c12A= 1.92011187e-06, c6B= 1.30458481e-03, c12B= 1.92011187e-06 62: functype[188]=LJ14, c6A= 1.40760563e-03, c12A= 1.25315910e-06, c6B= 1.40760563e-03, c12B= 1.25315910e-06 62: functype[189]=LJ14, c6A= 1.67637339e-03, c12A= 1.97547221e-06, c6B= 1.67637339e-03, c12B= 1.97547221e-06 62: functype[190]=LJ14, c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 0.00000000e+00 62: functype[191]=LJ14, c6A= 2.49447081e-04, c12A= 1.67110056e-07, c6B= 2.49447081e-04, c12B= 1.67110056e-07 62: functype[192]=LJ14, c6A= 1.01525205e-03, c12A= 1.86630294e-06, c6B= 1.01525205e-03, c12B= 1.86630294e-06 62: functype[193]=LJ14, c6A= 6.12890625e-05, c12A= 1.49631500e-08, c6B= 6.12890625e-05, c12B= 1.49631500e-08 62: functype[194]=LJ14, c6A= 2.69145489e-04, c12A= 1.09064212e-07, c6B= 2.69145489e-04, c12B= 1.09064212e-07 62: functype[195]=LJ14, c6A= 1.09542476e-03, c12A= 1.21804075e-06, c6B= 1.09542476e-03, c12B= 1.21804075e-06 62: functype[196]=LJ14, c6A= 3.86982011e-04, c12A= 3.18863352e-07, c6B= 3.86982011e-04, c12B= 3.18863352e-07 62: functype[197]=LJ14, c6A= 1.57502055e-03, c12A= 3.56109993e-06, c6B= 1.57502055e-03, c12B= 3.56109993e-06 62: functype[198]=LJ14, c6A= 2.44342255e-03, c12A= 6.79494872e-06, c6B= 2.44342255e-03, c12B= 6.79494872e-06 62: functype[199]=LJ14, c6A= 1.40194280e-03, c12A= 2.15310613e-06, c6B= 1.40194280e-03, c12B= 2.15310613e-06 62: functype[200]=LJ14, c6A= 1.09101784e-03, c12A= 2.09276780e-06, c6B= 1.09101784e-03, c12B= 2.09276780e-06 62: functype[201]=LJ14, c6A= 2.68062710e-04, c12A= 1.87387876e-07, c6B= 2.68062710e-04, c12B= 1.87387876e-07 62: functype[202]=LJ14, c6A= 2.26258289e-04, c12A= 1.37484813e-07, c6B= 2.26258289e-04, c12B= 1.37484813e-07 62: functype[203]=LJ14, c6A= 2.43143395e-04, c12A= 1.54167785e-07, c6B= 2.43143395e-04, c12B= 1.54167785e-07 62: functype[204]=LJ14, c6A= 1.17243785e-03, c12A= 2.34671283e-06, c6B= 1.17243785e-03, c12B= 2.34671283e-06 62: functype[205]=LJ14, c6A= 1.69256051e-03, c12A= 3.99321842e-06, c6B= 1.69256051e-03, c12B= 3.99321842e-06 62: functype[206]=LJ14, c6A= 5.04237478e-05, c12A= 1.01280845e-08, c6B= 5.04237478e-05, c12B= 1.01280845e-08 62: functype[207]=LJ14, c6A= 2.34763367e-04, c12A= 1.14652101e-07, c6B= 2.34763367e-04, c12B= 1.14652101e-07 62: functype[208]=LJ14, c6A= 5.76812790e-05, c12A= 1.02660284e-08, c6B= 5.76812790e-05, c12B= 1.02660284e-08 62: functype[209]=LJ14, c6A= 3.60245183e-03, c12A= 5.76973368e-06, c6B= 3.60245183e-03, c12B= 5.76973368e-06 62: functype[210]=LJ14, c6A= 6.88817690e-04, c12A= 5.02148096e-07, c6B= 6.88817690e-04, c12B= 5.02148096e-07 62: functype[211]=LJ14, c6A= 4.34922716e-03, c12A= 1.07007298e-05, c6B= 4.34922716e-03, c12B= 1.07007298e-05 62: reppow = 12 62: fudgeQQ = 0.5 62: cmap 62: moltype (0): 62: name="Protein_chain_B" 62: atoms: 62: atom (156): 62: atom[ 0]={type= 0, typeB= 0, ptype= Atom, m= 1.40027e+01, q=-3.00000e-01, mB= 1.40027e+01, qB=-3.00000e-01, resind= 0, atomnumber= 7} 62: atom[ 1]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 62: atom[ 2]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 62: atom[ 3]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 62: atom[ 4]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 2.50000e-01, mB= 1.20110e+01, qB= 2.50000e-01, resind= 0, atomnumber= 6} 62: atom[ 5]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 62: atom[ 6]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 0, atomnumber= 6} 62: atom[ 7]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 62: atom[ 8]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 62: atom[ 9]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 0, atomnumber= 6} 62: atom[ 10]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 62: atom[ 11]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 62: atom[ 12]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 0, atomnumber= 6} 62: atom[ 13]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 62: atom[ 14]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 62: atom[ 15]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.90000e-01, mB= 1.20110e+01, qB= 1.90000e-01, resind= 0, atomnumber= 6} 62: atom[ 16]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 62: atom[ 17]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 62: atom[ 18]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-3.00000e-01, mB= 1.40067e+01, qB=-3.00000e-01, resind= 0, atomnumber= 7} 62: atom[ 19]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 62: atom[ 20]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 62: atom[ 21]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 62: atom[ 22]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 0, atomnumber= 6} 62: atom[ 23]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 0, atomnumber= 8} 62: atom[ 24]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 1, atomnumber= 7} 62: atom[ 25]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 1, atomnumber= 1} 62: atom[ 26]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 1, atomnumber= 6} 62: atom[ 27]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 62: atom[ 28]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-6.00000e-02, mB= 1.20110e+01, qB=-6.00000e-02, resind= 1, atomnumber= 6} 62: atom[ 29]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 62: atom[ 30]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 1, atomnumber= 6} 62: atom[ 31]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 62: atom[ 32]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 62: atom[ 33]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 62: atom[ 34]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 1, atomnumber= 6} 62: atom[ 35]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 62: atom[ 36]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 62: atom[ 37]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 62: atom[ 38]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 1, atomnumber= 6} 62: atom[ 39]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 1, atomnumber= 8} 62: atom[ 40]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 2, atomnumber= 7} 62: atom[ 41]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 2, atomnumber= 1} 62: atom[ 42]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 2, atomnumber= 6} 62: atom[ 43]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 2, atomnumber= 1} 62: atom[ 44]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-5.00000e-03, mB= 1.20110e+01, qB=-5.00000e-03, resind= 2, atomnumber= 6} 62: atom[ 45]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 2, atomnumber= 1} 62: atom[ 46]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 2, atomnumber= 1} 62: atom[ 47]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 62: atom[ 48]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 62: atom[ 49]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 62: atom[ 50]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 62: atom[ 51]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 62: atom[ 52]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 62: atom[ 53]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 62: atom[ 54]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 62: atom[ 55]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 62: atom[ 56]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 62: atom[ 57]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 62: atom[ 58]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 2, atomnumber= 6} 62: atom[ 59]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 2, atomnumber= 8} 62: atom[ 60]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 3, atomnumber= 7} 62: atom[ 61]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 3, atomnumber= 1} 62: atom[ 62]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 8.00000e-02, mB= 1.20110e+01, qB= 8.00000e-02, resind= 3, atomnumber= 6} 62: atom[ 63]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 3, atomnumber= 1} 62: atom[ 64]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 3, atomnumber= 1} 62: atom[ 65]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 3, atomnumber= 6} 62: atom[ 66]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 3, atomnumber= 8} 62: atom[ 67]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 4, atomnumber= 7} 62: atom[ 68]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 4, atomnumber= 1} 62: atom[ 69]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 4, atomnumber= 6} 62: atom[ 70]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 62: atom[ 71]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 4, atomnumber= 6} 62: atom[ 72]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 62: atom[ 73]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 62: atom[ 74]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-5.00000e-02, mB= 1.20110e+01, qB=-5.00000e-02, resind= 4, atomnumber= 6} 62: atom[ 75]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 62: atom[ 76]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 62: atom[ 77]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.90000e-01, mB= 1.20110e+01, qB= 1.90000e-01, resind= 4, atomnumber= 6} 62: atom[ 78]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 62: atom[ 79]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 62: atom[ 80]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-7.00000e-01, mB= 1.40067e+01, qB=-7.00000e-01, resind= 4, atomnumber= 7} 62: atom[ 81]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.40000e-01, mB= 1.00800e+00, qB= 4.40000e-01, resind= 4, atomnumber= 1} 62: atom[ 82]={type= 8, typeB= 8, ptype= Atom, m= 1.20110e+01, q= 6.40000e-01, mB= 1.20110e+01, qB= 6.40000e-01, resind= 4, atomnumber= 6} 62: atom[ 83]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-8.00000e-01, mB= 1.40067e+01, qB=-8.00000e-01, resind= 4, atomnumber= 7} 62: atom[ 84]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.60000e-01, mB= 1.00800e+00, qB= 4.60000e-01, resind= 4, atomnumber= 1} 62: atom[ 85]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.60000e-01, mB= 1.00800e+00, qB= 4.60000e-01, resind= 4, atomnumber= 1} 62: atom[ 86]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-8.00000e-01, mB= 1.40067e+01, qB=-8.00000e-01, resind= 4, atomnumber= 7} 62: atom[ 87]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.60000e-01, mB= 1.00800e+00, qB= 4.60000e-01, resind= 4, atomnumber= 1} 62: atom[ 88]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.60000e-01, mB= 1.00800e+00, qB= 4.60000e-01, resind= 4, atomnumber= 1} 62: atom[ 89]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 4, atomnumber= 6} 62: atom[ 90]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 4, atomnumber= 8} 62: atom[ 91]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 5, atomnumber= 7} 62: atom[ 92]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 5, atomnumber= 1} 62: atom[ 93]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 5, atomnumber= 6} 62: atom[ 94]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 5, atomnumber= 1} 62: atom[ 95]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 6.00000e-02, mB= 1.20110e+01, qB= 6.00000e-02, resind= 5, atomnumber= 6} 62: atom[ 96]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 5, atomnumber= 1} 62: atom[ 97]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 5, atomnumber= 1} 62: atom[ 98]={type= 9, typeB= 9, ptype= Atom, m= 3.20600e+01, q=-3.35000e-01, mB= 3.20600e+01, qB=-3.35000e-01, resind= 5, atomnumber= 16} 62: atom[ 99]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 1.55000e-01, mB= 1.00800e+00, qB= 1.55000e-01, resind= 5, atomnumber= 1} 62: atom[ 100]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 5, atomnumber= 6} 62: atom[ 101]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 5, atomnumber= 8} 62: atom[ 102]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 6, atomnumber= 7} 62: atom[ 103]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 6, atomnumber= 1} 62: atom[ 104]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 6, atomnumber= 6} 62: atom[ 105]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 62: atom[ 106]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 6, atomnumber= 6} 62: atom[ 107]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 62: atom[ 108]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 62: atom[ 109]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-2.20000e-01, mB= 1.20110e+01, qB=-2.20000e-01, resind= 6, atomnumber= 6} 62: atom[ 110]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 62: atom[ 111]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 62: atom[ 112]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 7.00000e-01, mB= 1.20110e+01, qB= 7.00000e-01, resind= 6, atomnumber= 6} 62: atom[ 113]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-8.00000e-01, mB= 1.59994e+01, qB=-8.00000e-01, resind= 6, atomnumber= 8} 62: atom[ 114]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-8.00000e-01, mB= 1.59994e+01, qB=-8.00000e-01, resind= 6, atomnumber= 8} 62: atom[ 115]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 6, atomnumber= 6} 62: atom[ 116]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 6, atomnumber= 8} 62: atom[ 117]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 7, atomnumber= 7} 62: atom[ 118]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 7, atomnumber= 1} 62: atom[ 119]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 7, atomnumber= 6} 62: atom[ 120]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 62: atom[ 121]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 7, atomnumber= 6} 62: atom[ 122]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 62: atom[ 123]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 62: atom[ 124]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-6.00000e-02, mB= 1.20110e+01, qB=-6.00000e-02, resind= 7, atomnumber= 6} 62: atom[ 125]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 62: atom[ 126]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 7, atomnumber= 6} 62: atom[ 127]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 62: atom[ 128]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 62: atom[ 129]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 62: atom[ 130]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 7, atomnumber= 6} 62: atom[ 131]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 62: atom[ 132]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 62: atom[ 133]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 62: atom[ 134]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 7, atomnumber= 6} 62: atom[ 135]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 7, atomnumber= 8} 62: atom[ 136]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 8, atomnumber= 7} 62: atom[ 137]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 8, atomnumber= 1} 62: atom[ 138]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 8, atomnumber= 6} 62: atom[ 139]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 8, atomnumber= 1} 62: atom[ 140]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 8, atomnumber= 6} 62: atom[ 141]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 8, atomnumber= 1} 62: atom[ 142]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 8, atomnumber= 1} 62: atom[ 143]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 8, atomnumber= 1} 62: atom[ 144]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 8, atomnumber= 6} 62: atom[ 145]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 8, atomnumber= 8} 62: atom[ 146]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 9, atomnumber= 7} 62: atom[ 147]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 9, atomnumber= 1} 62: atom[ 148]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 9, atomnumber= 6} 62: atom[ 149]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 9, atomnumber= 1} 62: atom[ 150]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 9, atomnumber= 6} 62: atom[ 151]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 9, atomnumber= 1} 62: atom[ 152]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 9, atomnumber= 1} 62: atom[ 153]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 9, atomnumber= 1} 62: atom[ 154]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 9, atomnumber= 6} 62: atom[ 155]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 9, atomnumber= 8} 62: atom (156): 62: atom[0]={name="N"} 62: atom[1]={name="H1"} 62: atom[2]={name="H2"} 62: atom[3]={name="H3"} 62: atom[4]={name="CA"} 62: atom[5]={name="HA"} 62: atom[6]={name="CB"} 62: atom[7]={name="HB1"} 62: atom[8]={name="HB2"} 62: atom[9]={name="CG"} 62: atom[10]={name="HG1"} 62: atom[11]={name="HG2"} 62: atom[12]={name="CD"} 62: atom[13]={name="HD1"} 62: atom[14]={name="HD2"} 62: atom[15]={name="CE"} 62: atom[16]={name="HE1"} 62: atom[17]={name="HE2"} 62: atom[18]={name="NZ"} 62: atom[19]={name="HZ1"} 62: atom[20]={name="HZ2"} 62: atom[21]={name="HZ3"} 62: atom[22]={name="C"} 62: atom[23]={name="O"} 62: atom[24]={name="N"} 62: atom[25]={name="H"} 62: atom[26]={name="CA"} 62: atom[27]={name="HA"} 62: atom[28]={name="CB"} 62: atom[29]={name="HB"} 62: atom[30]={name="CG1"} 62: atom[31]={name="HG11"} 62: atom[32]={name="HG12"} 62: atom[33]={name="HG13"} 62: atom[34]={name="CG2"} 62: atom[35]={name="HG21"} 62: atom[36]={name="HG22"} 62: atom[37]={name="HG23"} 62: atom[38]={name="C"} 62: atom[39]={name="O"} 62: atom[40]={name="N"} 62: atom[41]={name="H"} 62: atom[42]={name="CA"} 62: atom[43]={name="HA"} 62: atom[44]={name="CB"} 62: atom[45]={name="HB1"} 62: atom[46]={name="HB2"} 62: atom[47]={name="CG"} 62: atom[48]={name="CD1"} 62: atom[49]={name="HD1"} 62: atom[50]={name="CD2"} 62: atom[51]={name="HD2"} 62: atom[52]={name="CE1"} 62: atom[53]={name="HE1"} 62: atom[54]={name="CE2"} 62: atom[55]={name="HE2"} 62: atom[56]={name="CZ"} 62: atom[57]={name="HZ"} 62: atom[58]={name="C"} 62: atom[59]={name="O"} 62: atom[60]={name="N"} 62: atom[61]={name="H"} 62: atom[62]={name="CA"} 62: atom[63]={name="HA1"} 62: atom[64]={name="HA2"} 62: atom[65]={name="C"} 62: atom[66]={name="O"} 62: atom[67]={name="N"} 62: atom[68]={name="H"} 62: atom[69]={name="CA"} 62: atom[70]={name="HA"} 62: atom[71]={name="CB"} 62: atom[72]={name="HB1"} 62: atom[73]={name="HB2"} 62: atom[74]={name="CG"} 62: atom[75]={name="HG1"} 62: atom[76]={name="HG2"} 62: atom[77]={name="CD"} 62: atom[78]={name="HD1"} 62: atom[79]={name="HD2"} 62: atom[80]={name="NE"} 62: atom[81]={name="HE"} 62: atom[82]={name="CZ"} 62: atom[83]={name="NH1"} 62: atom[84]={name="HH11"} 62: atom[85]={name="HH12"} 62: atom[86]={name="NH2"} 62: atom[87]={name="HH21"} 62: atom[88]={name="HH22"} 62: atom[89]={name="C"} 62: atom[90]={name="O"} 62: atom[91]={name="N"} 62: atom[92]={name="H"} 62: atom[93]={name="CA"} 62: atom[94]={name="HA"} 62: atom[95]={name="CB"} 62: atom[96]={name="HB1"} 62: atom[97]={name="HB2"} 62: atom[98]={name="SG"} 62: atom[99]={name="HG"} 62: atom[100]={name="C"} 62: atom[101]={name="O"} 62: atom[102]={name="N"} 62: atom[103]={name="H"} 62: atom[104]={name="CA"} 62: atom[105]={name="HA"} 62: atom[106]={name="CB"} 62: atom[107]={name="HB1"} 62: atom[108]={name="HB2"} 62: atom[109]={name="CG"} 62: atom[110]={name="HG1"} 62: atom[111]={name="HG2"} 62: atom[112]={name="CD"} 62: atom[113]={name="OE1"} 62: atom[114]={name="OE2"} 62: atom[115]={name="C"} 62: atom[116]={name="O"} 62: atom[117]={name="N"} 62: atom[118]={name="H"} 62: atom[119]={name="CA"} 62: atom[120]={name="HA"} 62: atom[121]={name="CB"} 62: atom[122]={name="HB1"} 62: atom[123]={name="HB2"} 62: atom[124]={name="CG"} 62: atom[125]={name="HG"} 62: atom[126]={name="CD1"} 62: atom[127]={name="HD11"} 62: atom[128]={name="HD12"} 62: atom[129]={name="HD13"} 62: atom[130]={name="CD2"} 62: atom[131]={name="HD21"} 62: atom[132]={name="HD22"} 62: atom[133]={name="HD23"} 62: atom[134]={name="C"} 62: atom[135]={name="O"} 62: atom[136]={name="N"} 62: atom[137]={name="H"} 62: atom[138]={name="CA"} 62: atom[139]={name="HA"} 62: atom[140]={name="CB"} 62: atom[141]={name="HB1"} 62: atom[142]={name="HB2"} 62: atom[143]={name="HB3"} 62: atom[144]={name="C"} 62: atom[145]={name="O"} 62: atom[146]={name="N"} 62: atom[147]={name="H"} 62: atom[148]={name="CA"} 62: atom[149]={name="HA"} 62: atom[150]={name="CB"} 62: atom[151]={name="HB1"} 62: atom[152]={name="HB2"} 62: atom[153]={name="HB3"} 62: atom[154]={name="C"} 62: atom[155]={name="O"} 62: type (156): 62: type[0]={name="opls_287",nameB="opls_287"} 62: type[1]={name="opls_290",nameB="opls_290"} 62: type[2]={name="opls_290",nameB="opls_290"} 62: type[3]={name="opls_290",nameB="opls_290"} 62: type[4]={name="opls_293B",nameB="opls_293B"} 62: type[5]={name="opls_140",nameB="opls_140"} 62: type[6]={name="opls_136",nameB="opls_136"} 62: type[7]={name="opls_140",nameB="opls_140"} 62: type[8]={name="opls_140",nameB="opls_140"} 62: type[9]={name="opls_136",nameB="opls_136"} 62: type[10]={name="opls_140",nameB="opls_140"} 62: type[11]={name="opls_140",nameB="opls_140"} 62: type[12]={name="opls_136",nameB="opls_136"} 62: type[13]={name="opls_140",nameB="opls_140"} 62: type[14]={name="opls_140",nameB="opls_140"} 62: type[15]={name="opls_292",nameB="opls_292"} 62: type[16]={name="opls_140",nameB="opls_140"} 62: type[17]={name="opls_140",nameB="opls_140"} 62: type[18]={name="opls_287",nameB="opls_287"} 62: type[19]={name="opls_290",nameB="opls_290"} 62: type[20]={name="opls_290",nameB="opls_290"} 62: type[21]={name="opls_290",nameB="opls_290"} 62: type[22]={name="opls_235",nameB="opls_235"} 62: type[23]={name="opls_236",nameB="opls_236"} 62: type[24]={name="opls_238",nameB="opls_238"} 62: type[25]={name="opls_241",nameB="opls_241"} 62: type[26]={name="opls_224B",nameB="opls_224B"} 62: type[27]={name="opls_140",nameB="opls_140"} 62: type[28]={name="opls_137",nameB="opls_137"} 62: type[29]={name="opls_140",nameB="opls_140"} 62: type[30]={name="opls_135",nameB="opls_135"} 62: type[31]={name="opls_140",nameB="opls_140"} 62: type[32]={name="opls_140",nameB="opls_140"} 62: type[33]={name="opls_140",nameB="opls_140"} 62: type[34]={name="opls_135",nameB="opls_135"} 62: type[35]={name="opls_140",nameB="opls_140"} 62: type[36]={name="opls_140",nameB="opls_140"} 62: type[37]={name="opls_140",nameB="opls_140"} 62: type[38]={name="opls_235",nameB="opls_235"} 62: type[39]={name="opls_236",nameB="opls_236"} 62: type[40]={name="opls_238",nameB="opls_238"} 62: type[41]={name="opls_241",nameB="opls_241"} 62: type[42]={name="opls_224B",nameB="opls_224B"} 62: type[43]={name="opls_140",nameB="opls_140"} 62: type[44]={name="opls_149",nameB="opls_149"} 62: type[45]={name="opls_140",nameB="opls_140"} 62: type[46]={name="opls_140",nameB="opls_140"} 62: type[47]={name="opls_145",nameB="opls_145"} 62: type[48]={name="opls_145",nameB="opls_145"} 62: type[49]={name="opls_146",nameB="opls_146"} 62: type[50]={name="opls_145",nameB="opls_145"} 62: type[51]={name="opls_146",nameB="opls_146"} 62: type[52]={name="opls_145",nameB="opls_145"} 62: type[53]={name="opls_146",nameB="opls_146"} 62: type[54]={name="opls_145",nameB="opls_145"} 62: type[55]={name="opls_146",nameB="opls_146"} 62: type[56]={name="opls_145",nameB="opls_145"} 62: type[57]={name="opls_146",nameB="opls_146"} 62: type[58]={name="opls_235",nameB="opls_235"} 62: type[59]={name="opls_236",nameB="opls_236"} 62: type[60]={name="opls_238",nameB="opls_238"} 62: type[61]={name="opls_241",nameB="opls_241"} 62: type[62]={name="opls_223B",nameB="opls_223B"} 62: type[63]={name="opls_140",nameB="opls_140"} 62: type[64]={name="opls_140",nameB="opls_140"} 62: type[65]={name="opls_235",nameB="opls_235"} 62: type[66]={name="opls_236",nameB="opls_236"} 62: type[67]={name="opls_238",nameB="opls_238"} 62: type[68]={name="opls_241",nameB="opls_241"} 62: type[69]={name="opls_224B",nameB="opls_224B"} 62: type[70]={name="opls_140",nameB="opls_140"} 62: type[71]={name="opls_136",nameB="opls_136"} 62: type[72]={name="opls_140",nameB="opls_140"} 62: type[73]={name="opls_140",nameB="opls_140"} 62: type[74]={name="opls_308",nameB="opls_308"} 62: type[75]={name="opls_140",nameB="opls_140"} 62: type[76]={name="opls_140",nameB="opls_140"} 62: type[77]={name="opls_307",nameB="opls_307"} 62: type[78]={name="opls_140",nameB="opls_140"} 62: type[79]={name="opls_140",nameB="opls_140"} 62: type[80]={name="opls_303",nameB="opls_303"} 62: type[81]={name="opls_304",nameB="opls_304"} 62: type[82]={name="opls_302",nameB="opls_302"} 62: type[83]={name="opls_300",nameB="opls_300"} 62: type[84]={name="opls_301",nameB="opls_301"} 62: type[85]={name="opls_301",nameB="opls_301"} 62: type[86]={name="opls_300",nameB="opls_300"} 62: type[87]={name="opls_301",nameB="opls_301"} 62: type[88]={name="opls_301",nameB="opls_301"} 62: type[89]={name="opls_235",nameB="opls_235"} 62: type[90]={name="opls_236",nameB="opls_236"} 62: type[91]={name="opls_238",nameB="opls_238"} 62: type[92]={name="opls_241",nameB="opls_241"} 62: type[93]={name="opls_224B",nameB="opls_224B"} 62: type[94]={name="opls_140",nameB="opls_140"} 62: type[95]={name="opls_206",nameB="opls_206"} 62: type[96]={name="opls_140",nameB="opls_140"} 62: type[97]={name="opls_140",nameB="opls_140"} 62: type[98]={name="opls_200",nameB="opls_200"} 62: type[99]={name="opls_204",nameB="opls_204"} 62: type[100]={name="opls_235",nameB="opls_235"} 62: type[101]={name="opls_236",nameB="opls_236"} 62: type[102]={name="opls_238",nameB="opls_238"} 62: type[103]={name="opls_241",nameB="opls_241"} 62: type[104]={name="opls_224B",nameB="opls_224B"} 62: type[105]={name="opls_140",nameB="opls_140"} 62: type[106]={name="opls_136",nameB="opls_136"} 62: type[107]={name="opls_140",nameB="opls_140"} 62: type[108]={name="opls_140",nameB="opls_140"} 62: type[109]={name="opls_274",nameB="opls_274"} 62: type[110]={name="opls_140",nameB="opls_140"} 62: type[111]={name="opls_140",nameB="opls_140"} 62: type[112]={name="opls_271",nameB="opls_271"} 62: type[113]={name="opls_272",nameB="opls_272"} 62: type[114]={name="opls_272",nameB="opls_272"} 62: type[115]={name="opls_235",nameB="opls_235"} 62: type[116]={name="opls_236",nameB="opls_236"} 62: type[117]={name="opls_238",nameB="opls_238"} 62: type[118]={name="opls_241",nameB="opls_241"} 62: type[119]={name="opls_224B",nameB="opls_224B"} 62: type[120]={name="opls_140",nameB="opls_140"} 62: type[121]={name="opls_136",nameB="opls_136"} 62: type[122]={name="opls_140",nameB="opls_140"} 62: type[123]={name="opls_140",nameB="opls_140"} 62: type[124]={name="opls_137",nameB="opls_137"} 62: type[125]={name="opls_140",nameB="opls_140"} 62: type[126]={name="opls_135",nameB="opls_135"} 62: type[127]={name="opls_140",nameB="opls_140"} 62: type[128]={name="opls_140",nameB="opls_140"} 62: type[129]={name="opls_140",nameB="opls_140"} 62: type[130]={name="opls_135",nameB="opls_135"} 62: type[131]={name="opls_140",nameB="opls_140"} 62: type[132]={name="opls_140",nameB="opls_140"} 62: type[133]={name="opls_140",nameB="opls_140"} 62: type[134]={name="opls_235",nameB="opls_235"} 62: type[135]={name="opls_236",nameB="opls_236"} 62: type[136]={name="opls_238",nameB="opls_238"} 62: type[137]={name="opls_241",nameB="opls_241"} 62: type[138]={name="opls_224B",nameB="opls_224B"} 62: type[139]={name="opls_140",nameB="opls_140"} 62: type[140]={name="opls_135",nameB="opls_135"} 62: type[141]={name="opls_140",nameB="opls_140"} 62: type[142]={name="opls_140",nameB="opls_140"} 62: type[143]={name="opls_140",nameB="opls_140"} 62: type[144]={name="opls_235",nameB="opls_235"} 62: type[145]={name="opls_236",nameB="opls_236"} 62: type[146]={name="opls_238",nameB="opls_238"} 62: type[147]={name="opls_241",nameB="opls_241"} 62: type[148]={name="opls_224B",nameB="opls_224B"} 62: type[149]={name="opls_140",nameB="opls_140"} 62: type[150]={name="opls_135",nameB="opls_135"} 62: type[151]={name="opls_140",nameB="opls_140"} 62: type[152]={name="opls_140",nameB="opls_140"} 62: type[153]={name="opls_140",nameB="opls_140"} 62: type[154]={name="opls_235",nameB="opls_235"} 62: type[155]={name="opls_236",nameB="opls_236"} 62: residue (10): 62: residue[0]={name="LYS", nr=1, ic=' '} 62: residue[1]={name="VAL", nr=2, ic=' '} 62: residue[2]={name="PHE", nr=3, ic=' '} 62: residue[3]={name="GLY", nr=4, ic=' '} 62: residue[4]={name="ARG", nr=5, ic=' '} 62: residue[5]={name="CYS", nr=6, ic=' '} 62: residue[6]={name="GLU", nr=7, ic=' '} 62: residue[7]={name="LEU", nr=8, ic=' '} 62: residue[8]={name="ALA", nr=9, ic=' '} 62: residue[9]={name="ALA", nr=10, ic=' '} 62: excls: 62: numLists=156 62: numElements=1828 62: excls[0][num=13]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 22, 23, 24} 62: excls[1][num=8]={0, 1, 2, 3, 4, 5, 6, 22} 62: excls[2][num=8]={0, 1, 2, 3, 4, 5, 6, 22} 62: excls[3][num=8]={0, 1, 2, 3, 4, 5, 6, 22} 62: excls[4][num=18]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 22, 62: 23, 24, 25, 26} 62: excls[5][num=13]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 22, 23, 24} 62: excls[6][num=19]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 62: 14, 15, 22, 23, 24} 62: excls[7][num=11]={0, 4, 5, 6, 7, 8, 9, 10, 11, 12, 22} 62: excls[8][num=11]={0, 4, 5, 6, 7, 8, 9, 10, 11, 12, 22} 62: excls[9][num=17]={0, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 62: 16, 17, 18, 22} 62: excls[10][num=11]={4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15} 62: excls[11][num=11]={4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15} 62: excls[12][num=17]={4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 62: 17, 18, 19, 20, 21} 62: excls[13][num=11]={6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18} 62: excls[14][num=11]={6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18} 62: excls[15][num=14]={6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 62: 20, 21} 62: excls[16][num=11]={9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21} 62: excls[17][num=11]={9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21} 62: excls[18][num=11]={9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21} 62: excls[19][num=8]={12, 15, 16, 17, 18, 19, 20, 21} 62: excls[20][num=8]={12, 15, 16, 17, 18, 19, 20, 21} 62: excls[21][num=8]={12, 15, 16, 17, 18, 19, 20, 21} 62: excls[22][num=18]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 22, 23, 24, 25, 62: 26, 27, 28, 38} 62: excls[23][num=9]={0, 4, 5, 6, 22, 23, 24, 25, 26} 62: excls[24][num=17]={0, 4, 5, 6, 22, 23, 24, 25, 26, 27, 28, 29, 62: 30, 34, 38, 39, 40} 62: excls[25][num=9]={4, 22, 23, 24, 25, 26, 27, 28, 38} 62: excls[26][num=22]={4, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 62: 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42} 62: excls[27][num=12]={22, 24, 25, 26, 27, 28, 29, 30, 34, 38, 39, 62: 40} 62: excls[28][num=18]={22, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 62: 34, 35, 36, 37, 38, 39, 40} 62: excls[29][num=14]={24, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 62: 36, 37, 38} 62: excls[30][num=14]={24, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 62: 36, 37, 38} 62: excls[31][num=8]={26, 28, 29, 30, 31, 32, 33, 34} 62: excls[32][num=8]={26, 28, 29, 30, 31, 32, 33, 34} 62: excls[33][num=8]={26, 28, 29, 30, 31, 32, 33, 34} 62: excls[34][num=14]={24, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 62: 36, 37, 38} 62: excls[35][num=8]={26, 28, 29, 30, 34, 35, 36, 37} 62: excls[36][num=8]={26, 28, 29, 30, 34, 35, 36, 37} 62: excls[37][num=8]={26, 28, 29, 30, 34, 35, 36, 37} 62: excls[38][num=17]={22, 24, 25, 26, 27, 28, 29, 30, 34, 38, 39, 62: 40, 41, 42, 43, 44, 58} 62: excls[39][num=9]={24, 26, 27, 28, 38, 39, 40, 41, 42} 62: excls[40][num=17]={24, 26, 27, 28, 38, 39, 40, 41, 42, 43, 44, 62: 45, 46, 47, 58, 59, 60} 62: excls[41][num=9]={26, 38, 39, 40, 41, 42, 43, 44, 58} 62: excls[42][num=18]={26, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 62: 48, 50, 58, 59, 60, 61, 62} 62: excls[43][num=12]={38, 40, 41, 42, 43, 44, 45, 46, 47, 58, 59, 62: 60} 62: excls[44][num=18]={38, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 62: 50, 51, 52, 54, 58, 59, 60} 62: excls[45][num=10]={40, 42, 43, 44, 45, 46, 47, 48, 50, 58} 62: excls[46][num=10]={40, 42, 43, 44, 45, 46, 47, 48, 50, 58} 62: excls[47][num=17]={40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 62: 52, 53, 54, 55, 56, 58} 62: excls[48][num=14]={42, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 62: 54, 56, 57} 62: excls[49][num=8]={44, 47, 48, 49, 50, 52, 53, 56} 62: excls[50][num=14]={42, 44, 45, 46, 47, 48, 49, 50, 51, 52, 54, 62: 55, 56, 57} 62: excls[51][num=8]={44, 47, 48, 50, 51, 54, 55, 56} 62: excls[52][num=11]={44, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57} 62: excls[53][num=8]={47, 48, 49, 52, 53, 54, 56, 57} 62: excls[54][num=11]={44, 47, 48, 50, 51, 52, 53, 54, 55, 56, 57} 62: excls[55][num=8]={47, 50, 51, 52, 54, 55, 56, 57} 62: excls[56][num=11]={47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57} 62: excls[57][num=8]={48, 50, 52, 53, 54, 55, 56, 57} 62: excls[58][num=17]={38, 40, 41, 42, 43, 44, 45, 46, 47, 58, 59, 62: 60, 61, 62, 63, 64, 65} 62: excls[59][num=9]={40, 42, 43, 44, 58, 59, 60, 61, 62} 62: excls[60][num=14]={40, 42, 43, 44, 58, 59, 60, 61, 62, 63, 64, 62: 65, 66, 67} 62: excls[61][num=9]={42, 58, 59, 60, 61, 62, 63, 64, 65} 62: excls[62][num=13]={42, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 62: 68, 69} 62: excls[63][num=9]={58, 60, 61, 62, 63, 64, 65, 66, 67} 62: excls[64][num=9]={58, 60, 61, 62, 63, 64, 65, 66, 67} 62: excls[65][num=14]={58, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 62: 70, 71, 89} 62: excls[66][num=9]={60, 62, 63, 64, 65, 66, 67, 68, 69} 62: excls[67][num=17]={60, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 62: 72, 73, 74, 89, 90, 91} 62: excls[68][num=9]={62, 65, 66, 67, 68, 69, 70, 71, 89} 62: excls[69][num=19]={62, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 62: 75, 76, 77, 89, 90, 91, 92, 93} 62: excls[70][num=12]={65, 67, 68, 69, 70, 71, 72, 73, 74, 89, 90, 62: 91} 62: excls[71][num=18]={65, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 62: 77, 78, 79, 80, 89, 90, 91} 62: excls[72][num=11]={67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 89} 62: excls[73][num=11]={67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 89} 62: excls[74][num=16]={67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 62: 79, 80, 81, 82, 89} 62: excls[75][num=11]={69, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80} 62: excls[76][num=11]={69, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80} 62: excls[77][num=15]={69, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 62: 81, 82, 83, 86} 62: excls[78][num=10]={71, 74, 75, 76, 77, 78, 79, 80, 81, 82} 62: excls[79][num=10]={71, 74, 75, 76, 77, 78, 79, 80, 81, 82} 62: excls[80][num=16]={71, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 62: 84, 85, 86, 87, 88} 62: excls[81][num=9]={74, 77, 78, 79, 80, 81, 82, 83, 86} 62: excls[82][num=13]={74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 62: 87, 88} 62: excls[83][num=10]={77, 80, 81, 82, 83, 84, 85, 86, 87, 88} 62: excls[84][num=6]={80, 82, 83, 84, 85, 86} 62: excls[85][num=6]={80, 82, 83, 84, 85, 86} 62: excls[86][num=10]={77, 80, 81, 82, 83, 84, 85, 86, 87, 88} 62: excls[87][num=6]={80, 82, 83, 86, 87, 88} 62: excls[88][num=6]={80, 82, 83, 86, 87, 88} 62: excls[89][num=17]={65, 67, 68, 69, 70, 71, 72, 73, 74, 89, 90, 62: 91, 92, 93, 94, 95, 100} 62: excls[90][num=9]={67, 69, 70, 71, 89, 90, 91, 92, 93} 62: excls[91][num=17]={67, 69, 70, 71, 89, 90, 91, 92, 93, 94, 95, 62: 96, 97, 98, 100, 101, 102} 62: excls[92][num=9]={69, 89, 90, 91, 92, 93, 94, 95, 100} 62: excls[93][num=17]={69, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 62: 99, 100, 101, 102, 103, 104} 62: excls[94][num=12]={89, 91, 92, 93, 94, 95, 96, 97, 98, 100, 101, 62: 102} 62: excls[95][num=13]={89, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 62: 101, 102} 62: excls[96][num=9]={91, 93, 94, 95, 96, 97, 98, 99, 100} 62: excls[97][num=9]={91, 93, 94, 95, 96, 97, 98, 99, 100} 62: excls[98][num=9]={91, 93, 94, 95, 96, 97, 98, 99, 100} 62: excls[99][num=6]={93, 95, 96, 97, 98, 99} 62: excls[100][num=17]={89, 91, 92, 93, 94, 95, 96, 97, 98, 100, 101, 62: 102, 103, 104, 105, 106, 115} 62: excls[101][num=9]={91, 93, 94, 95, 100, 101, 102, 103, 104} 62: excls[102][num=17]={91, 93, 94, 95, 100, 101, 102, 103, 104, 105, 62: 106, 107, 108, 109, 115, 116, 117} 62: excls[103][num=9]={93, 100, 101, 102, 103, 104, 105, 106, 115} 62: excls[104][num=19]={93, 100, 101, 102, 103, 104, 105, 106, 107, 62: 108, 109, 110, 111, 112, 115, 116, 117, 118, 119} 62: excls[105][num=12]={100, 102, 103, 104, 105, 106, 107, 108, 109, 62: 115, 116, 117} 62: excls[106][num=17]={100, 102, 103, 104, 105, 106, 107, 108, 109, 62: 110, 111, 112, 113, 114, 115, 116, 117} 62: excls[107][num=11]={102, 104, 105, 106, 107, 108, 109, 110, 111, 62: 112, 115} 62: excls[108][num=11]={102, 104, 105, 106, 107, 108, 109, 110, 111, 62: 112, 115} 62: excls[109][num=13]={102, 104, 105, 106, 107, 108, 109, 110, 111, 62: 112, 113, 114, 115} 62: excls[110][num=10]={104, 106, 107, 108, 109, 110, 111, 112, 113, 62: 114} 62: excls[111][num=10]={104, 106, 107, 108, 109, 110, 111, 112, 113, 62: 114} 62: excls[112][num=10]={104, 106, 107, 108, 109, 110, 111, 112, 113, 62: 114} 62: excls[113][num=7]={106, 109, 110, 111, 112, 113, 114} 62: excls[114][num=7]={106, 109, 110, 111, 112, 113, 114} 62: excls[115][num=17]={100, 102, 103, 104, 105, 106, 107, 108, 109, 62: 115, 116, 117, 118, 119, 120, 121, 134} 62: excls[116][num=9]={102, 104, 105, 106, 115, 116, 117, 118, 119} 62: excls[117][num=17]={102, 104, 105, 106, 115, 116, 117, 118, 119, 62: 120, 121, 122, 123, 124, 134, 135, 136} 62: excls[118][num=9]={104, 115, 116, 117, 118, 119, 120, 121, 134} 62: excls[119][num=19]={104, 115, 116, 117, 118, 119, 120, 121, 122, 62: 123, 124, 125, 126, 130, 134, 135, 136, 137, 138} 62: excls[120][num=12]={115, 117, 118, 119, 120, 121, 122, 123, 124, 62: 134, 135, 136} 62: excls[121][num=21]={115, 117, 118, 119, 120, 121, 122, 123, 124, 62: 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136} 62: excls[122][num=11]={117, 119, 120, 121, 122, 123, 124, 125, 126, 62: 130, 134} 62: excls[123][num=11]={117, 119, 120, 121, 122, 123, 124, 125, 126, 62: 130, 134} 62: excls[124][num=17]={117, 119, 120, 121, 122, 123, 124, 125, 126, 62: 127, 128, 129, 130, 131, 132, 133, 134} 62: excls[125][num=14]={119, 121, 122, 123, 124, 125, 126, 127, 128, 62: 129, 130, 131, 132, 133} 62: excls[126][num=14]={119, 121, 122, 123, 124, 125, 126, 127, 128, 62: 129, 130, 131, 132, 133} 62: excls[127][num=8]={121, 124, 125, 126, 127, 128, 129, 130} 62: excls[128][num=8]={121, 124, 125, 126, 127, 128, 129, 130} 62: excls[129][num=8]={121, 124, 125, 126, 127, 128, 129, 130} 62: excls[130][num=14]={119, 121, 122, 123, 124, 125, 126, 127, 128, 62: 129, 130, 131, 132, 133} 62: excls[131][num=8]={121, 124, 125, 126, 130, 131, 132, 133} 62: excls[132][num=8]={121, 124, 125, 126, 130, 131, 132, 133} 62: excls[133][num=8]={121, 124, 125, 126, 130, 131, 132, 133} 62: excls[134][num=17]={115, 117, 118, 119, 120, 121, 122, 123, 124, 62: 134, 135, 136, 137, 138, 139, 140, 144} 62: excls[135][num=9]={117, 119, 120, 121, 134, 135, 136, 137, 138} 62: excls[136][num=17]={117, 119, 120, 121, 134, 135, 136, 137, 138, 62: 139, 140, 141, 142, 143, 144, 145, 146} 62: excls[137][num=9]={119, 134, 135, 136, 137, 138, 139, 140, 144} 62: excls[138][num=16]={119, 134, 135, 136, 137, 138, 139, 140, 141, 62: 142, 143, 144, 145, 146, 147, 148} 62: excls[139][num=12]={134, 136, 137, 138, 139, 140, 141, 142, 143, 62: 144, 145, 146} 62: excls[140][num=12]={134, 136, 137, 138, 139, 140, 141, 142, 143, 62: 144, 145, 146} 62: excls[141][num=8]={136, 138, 139, 140, 141, 142, 143, 144} 62: excls[142][num=8]={136, 138, 139, 140, 141, 142, 143, 144} 62: excls[143][num=8]={136, 138, 139, 140, 141, 142, 143, 144} 62: excls[144][num=17]={134, 136, 137, 138, 139, 140, 141, 142, 143, 62: 144, 145, 146, 147, 148, 149, 150, 154} 62: excls[145][num=9]={136, 138, 139, 140, 144, 145, 146, 147, 148} 62: excls[146][num=16]={136, 138, 139, 140, 144, 145, 146, 147, 148, 62: 149, 150, 151, 152, 153, 154, 155} 62: excls[147][num=9]={138, 144, 145, 146, 147, 148, 149, 150, 154} 62: excls[148][num=13]={138, 144, 145, 146, 147, 148, 149, 150, 151, 62: 152, 153, 154, 155} 62: excls[149][num=11]={144, 146, 147, 148, 149, 150, 151, 152, 153, 62: 154, 155} 62: excls[150][num=11]={144, 146, 147, 148, 149, 150, 151, 152, 153, 62: 154, 155} 62: excls[151][num=8]={146, 148, 149, 150, 151, 152, 153, 154} 62: excls[152][num=8]={146, 148, 149, 150, 151, 152, 153, 154} 62: excls[153][num=8]={146, 148, 149, 150, 151, 152, 153, 154} 62: excls[154][num=11]={144, 146, 147, 148, 149, 150, 151, 152, 153, 62: 154, 155} 62: excls[155][num=6]={146, 148, 149, 150, 154, 155} 62: Bond: 62: nr: 468 62: iatoms: 62: 0 type=100 (BONDS) 0 1 62: 1 type=100 (BONDS) 0 2 62: 2 type=100 (BONDS) 0 3 62: 3 type=101 (BONDS) 0 4 62: 4 type=102 (BONDS) 4 5 62: 5 type=103 (BONDS) 4 6 62: 6 type=104 (BONDS) 4 22 62: 7 type=102 (BONDS) 6 7 62: 8 type=102 (BONDS) 6 8 62: 9 type=103 (BONDS) 6 9 62: 10 type=102 (BONDS) 9 10 62: 11 type=102 (BONDS) 9 11 62: 12 type=103 (BONDS) 9 12 62: 13 type=102 (BONDS) 12 13 62: 14 type=102 (BONDS) 12 14 62: 15 type=103 (BONDS) 12 15 62: 16 type=102 (BONDS) 15 16 62: 17 type=102 (BONDS) 15 17 62: 18 type=101 (BONDS) 15 18 62: 19 type=100 (BONDS) 18 19 62: 20 type=100 (BONDS) 18 20 62: 21 type=100 (BONDS) 18 21 62: 22 type=105 (BONDS) 22 23 62: 23 type=106 (BONDS) 22 24 62: 24 type=100 (BONDS) 24 25 62: 25 type=107 (BONDS) 24 26 62: 26 type=102 (BONDS) 26 27 62: 27 type=103 (BONDS) 26 28 62: 28 type=104 (BONDS) 26 38 62: 29 type=102 (BONDS) 28 29 62: 30 type=103 (BONDS) 28 30 62: 31 type=103 (BONDS) 28 34 62: 32 type=102 (BONDS) 30 31 62: 33 type=102 (BONDS) 30 32 62: 34 type=102 (BONDS) 30 33 62: 35 type=102 (BONDS) 34 35 62: 36 type=102 (BONDS) 34 36 62: 37 type=102 (BONDS) 34 37 62: 38 type=105 (BONDS) 38 39 62: 39 type=106 (BONDS) 38 40 62: 40 type=100 (BONDS) 40 41 62: 41 type=107 (BONDS) 40 42 62: 42 type=102 (BONDS) 42 43 62: 43 type=103 (BONDS) 42 44 62: 44 type=104 (BONDS) 42 58 62: 45 type=102 (BONDS) 44 45 62: 46 type=102 (BONDS) 44 46 62: 47 type=108 (BONDS) 44 47 62: 48 type=109 (BONDS) 47 48 62: 49 type=109 (BONDS) 47 50 62: 50 type=110 (BONDS) 48 49 62: 51 type=109 (BONDS) 48 52 62: 52 type=110 (BONDS) 50 51 62: 53 type=109 (BONDS) 50 54 62: 54 type=110 (BONDS) 52 53 62: 55 type=109 (BONDS) 52 56 62: 56 type=110 (BONDS) 54 55 62: 57 type=109 (BONDS) 54 56 62: 58 type=110 (BONDS) 56 57 62: 59 type=105 (BONDS) 58 59 62: 60 type=106 (BONDS) 58 60 62: 61 type=100 (BONDS) 60 61 62: 62 type=107 (BONDS) 60 62 62: 63 type=102 (BONDS) 62 63 62: 64 type=102 (BONDS) 62 64 62: 65 type=104 (BONDS) 62 65 62: 66 type=105 (BONDS) 65 66 62: 67 type=106 (BONDS) 65 67 62: 68 type=100 (BONDS) 67 68 62: 69 type=107 (BONDS) 67 69 62: 70 type=102 (BONDS) 69 70 62: 71 type=103 (BONDS) 69 71 62: 72 type=104 (BONDS) 69 89 62: 73 type=102 (BONDS) 71 72 62: 74 type=102 (BONDS) 71 73 62: 75 type=103 (BONDS) 71 74 62: 76 type=102 (BONDS) 74 75 62: 77 type=102 (BONDS) 74 76 62: 78 type=103 (BONDS) 74 77 62: 79 type=102 (BONDS) 77 78 62: 80 type=102 (BONDS) 77 79 62: 81 type=111 (BONDS) 77 80 62: 82 type=100 (BONDS) 80 81 62: 83 type=112 (BONDS) 80 82 62: 84 type=112 (BONDS) 82 83 62: 85 type=112 (BONDS) 82 86 62: 86 type=100 (BONDS) 83 84 62: 87 type=100 (BONDS) 83 85 62: 88 type=100 (BONDS) 86 87 62: 89 type=100 (BONDS) 86 88 62: 90 type=105 (BONDS) 89 90 62: 91 type=106 (BONDS) 89 91 62: 92 type=100 (BONDS) 91 92 62: 93 type=107 (BONDS) 91 93 62: 94 type=102 (BONDS) 93 94 62: 95 type=103 (BONDS) 93 95 62: 96 type=104 (BONDS) 93 100 62: 97 type=102 (BONDS) 95 96 62: 98 type=102 (BONDS) 95 97 62: 99 type=113 (BONDS) 95 98 62: 100 type=114 (BONDS) 98 99 62: 101 type=105 (BONDS) 100 101 62: 102 type=106 (BONDS) 100 102 62: 103 type=100 (BONDS) 102 103 62: 104 type=107 (BONDS) 102 104 62: 105 type=102 (BONDS) 104 105 62: 106 type=103 (BONDS) 104 106 62: 107 type=104 (BONDS) 104 115 62: 108 type=102 (BONDS) 106 107 62: 109 type=102 (BONDS) 106 108 62: 110 type=103 (BONDS) 106 109 62: 111 type=102 (BONDS) 109 110 62: 112 type=102 (BONDS) 109 111 62: 113 type=104 (BONDS) 109 112 62: 114 type=115 (BONDS) 112 113 62: 115 type=115 (BONDS) 112 114 62: 116 type=105 (BONDS) 115 116 62: 117 type=106 (BONDS) 115 117 62: 118 type=100 (BONDS) 117 118 62: 119 type=107 (BONDS) 117 119 62: 120 type=102 (BONDS) 119 120 62: 121 type=103 (BONDS) 119 121 62: 122 type=104 (BONDS) 119 134 62: 123 type=102 (BONDS) 121 122 62: 124 type=102 (BONDS) 121 123 62: 125 type=103 (BONDS) 121 124 62: 126 type=102 (BONDS) 124 125 62: 127 type=103 (BONDS) 124 126 62: 128 type=103 (BONDS) 124 130 62: 129 type=102 (BONDS) 126 127 62: 130 type=102 (BONDS) 126 128 62: 131 type=102 (BONDS) 126 129 62: 132 type=102 (BONDS) 130 131 62: 133 type=102 (BONDS) 130 132 62: 134 type=102 (BONDS) 130 133 62: 135 type=105 (BONDS) 134 135 62: 136 type=106 (BONDS) 134 136 62: 137 type=100 (BONDS) 136 137 62: 138 type=107 (BONDS) 136 138 62: 139 type=102 (BONDS) 138 139 62: 140 type=103 (BONDS) 138 140 62: 141 type=104 (BONDS) 138 144 62: 142 type=102 (BONDS) 140 141 62: 143 type=102 (BONDS) 140 142 62: 144 type=102 (BONDS) 140 143 62: 145 type=105 (BONDS) 144 145 62: 146 type=106 (BONDS) 144 146 62: 147 type=100 (BONDS) 146 147 62: 148 type=107 (BONDS) 146 148 62: 149 type=102 (BONDS) 148 149 62: 150 type=103 (BONDS) 148 150 62: 151 type=104 (BONDS) 148 154 62: 152 type=102 (BONDS) 150 151 62: 153 type=102 (BONDS) 150 152 62: 154 type=102 (BONDS) 150 153 62: 155 type=105 (BONDS) 154 155 62: G96Bond: 62: nr: 0 62: Morse: 62: nr: 0 62: Cubic Bonds: 62: nr: 0 62: Connect Bonds: 62: nr: 0 62: Harmonic Pot.: 62: nr: 0 62: FENE Bonds: 62: nr: 0 62: Tab. Bonds: 62: nr: 0 62: Tab. Bonds NC: 62: nr: 0 62: Restraint Pot.: 62: nr: 0 62: Angle: 62: nr: 1124 62: iatoms: 62: 0 type=116 (ANGLES) 1 0 2 62: 1 type=116 (ANGLES) 1 0 3 62: 2 type=116 (ANGLES) 1 0 4 62: 3 type=116 (ANGLES) 2 0 3 62: 4 type=116 (ANGLES) 2 0 4 62: 5 type=116 (ANGLES) 3 0 4 62: 6 type=116 (ANGLES) 0 4 5 62: 7 type=117 (ANGLES) 0 4 6 62: 8 type=117 (ANGLES) 0 4 22 62: 9 type=118 (ANGLES) 5 4 6 62: 10 type=116 (ANGLES) 5 4 22 62: 11 type=119 (ANGLES) 6 4 22 62: 12 type=118 (ANGLES) 4 6 7 62: 13 type=118 (ANGLES) 4 6 8 62: 14 type=120 (ANGLES) 4 6 9 62: 15 type=121 (ANGLES) 7 6 8 62: 16 type=118 (ANGLES) 7 6 9 62: 17 type=118 (ANGLES) 8 6 9 62: 18 type=118 (ANGLES) 6 9 10 62: 19 type=118 (ANGLES) 6 9 11 62: 20 type=120 (ANGLES) 6 9 12 62: 21 type=121 (ANGLES) 10 9 11 62: 22 type=118 (ANGLES) 10 9 12 62: 23 type=118 (ANGLES) 11 9 12 62: 24 type=118 (ANGLES) 9 12 13 62: 25 type=118 (ANGLES) 9 12 14 62: 26 type=120 (ANGLES) 9 12 15 62: 27 type=121 (ANGLES) 13 12 14 62: 28 type=118 (ANGLES) 13 12 15 62: 29 type=118 (ANGLES) 14 12 15 62: 30 type=118 (ANGLES) 12 15 16 62: 31 type=118 (ANGLES) 12 15 17 62: 32 type=117 (ANGLES) 12 15 18 62: 33 type=121 (ANGLES) 16 15 17 62: 34 type=116 (ANGLES) 16 15 18 62: 35 type=116 (ANGLES) 17 15 18 62: 36 type=116 (ANGLES) 15 18 19 62: 37 type=116 (ANGLES) 15 18 20 62: 38 type=116 (ANGLES) 15 18 21 62: 39 type=116 (ANGLES) 19 18 20 62: 40 type=116 (ANGLES) 19 18 21 62: 41 type=116 (ANGLES) 20 18 21 62: 42 type=122 (ANGLES) 4 22 23 62: 43 type=123 (ANGLES) 4 22 24 62: 44 type=124 (ANGLES) 23 22 24 62: 45 type=125 (ANGLES) 22 24 25 62: 46 type=126 (ANGLES) 22 24 26 62: 47 type=127 (ANGLES) 25 24 26 62: 48 type=116 (ANGLES) 24 26 27 62: 49 type=128 (ANGLES) 24 26 28 62: 50 type=129 (ANGLES) 24 26 38 62: 51 type=118 (ANGLES) 27 26 28 62: 52 type=116 (ANGLES) 27 26 38 62: 53 type=119 (ANGLES) 28 26 38 62: 54 type=118 (ANGLES) 26 28 29 62: 55 type=120 (ANGLES) 26 28 30 62: 56 type=120 (ANGLES) 26 28 34 62: 57 type=118 (ANGLES) 29 28 30 62: 58 type=118 (ANGLES) 29 28 34 62: 59 type=120 (ANGLES) 30 28 34 62: 60 type=118 (ANGLES) 28 30 31 62: 61 type=118 (ANGLES) 28 30 32 62: 62 type=118 (ANGLES) 28 30 33 62: 63 type=121 (ANGLES) 31 30 32 62: 64 type=121 (ANGLES) 31 30 33 62: 65 type=121 (ANGLES) 32 30 33 62: 66 type=118 (ANGLES) 28 34 35 62: 67 type=118 (ANGLES) 28 34 36 62: 68 type=118 (ANGLES) 28 34 37 62: 69 type=121 (ANGLES) 35 34 36 62: 70 type=121 (ANGLES) 35 34 37 62: 71 type=121 (ANGLES) 36 34 37 62: 72 type=122 (ANGLES) 26 38 39 62: 73 type=123 (ANGLES) 26 38 40 62: 74 type=124 (ANGLES) 39 38 40 62: 75 type=125 (ANGLES) 38 40 41 62: 76 type=126 (ANGLES) 38 40 42 62: 77 type=127 (ANGLES) 41 40 42 62: 78 type=116 (ANGLES) 40 42 43 62: 79 type=128 (ANGLES) 40 42 44 62: 80 type=129 (ANGLES) 40 42 58 62: 81 type=118 (ANGLES) 43 42 44 62: 82 type=116 (ANGLES) 43 42 58 62: 83 type=119 (ANGLES) 44 42 58 62: 84 type=118 (ANGLES) 42 44 45 62: 85 type=118 (ANGLES) 42 44 46 62: 86 type=130 (ANGLES) 42 44 47 62: 87 type=121 (ANGLES) 45 44 46 62: 88 type=116 (ANGLES) 45 44 47 62: 89 type=116 (ANGLES) 46 44 47 62: 90 type=131 (ANGLES) 44 47 48 62: 91 type=131 (ANGLES) 44 47 50 62: 92 type=132 (ANGLES) 48 47 50 62: 93 type=133 (ANGLES) 47 48 49 62: 94 type=132 (ANGLES) 47 48 52 62: 95 type=133 (ANGLES) 49 48 52 62: 96 type=133 (ANGLES) 47 50 51 62: 97 type=132 (ANGLES) 47 50 54 62: 98 type=133 (ANGLES) 51 50 54 62: 99 type=133 (ANGLES) 48 52 53 62: 100 type=132 (ANGLES) 48 52 56 62: 101 type=133 (ANGLES) 53 52 56 62: 102 type=133 (ANGLES) 50 54 55 62: 103 type=132 (ANGLES) 50 54 56 62: 104 type=133 (ANGLES) 55 54 56 62: 105 type=132 (ANGLES) 52 56 54 62: 106 type=133 (ANGLES) 52 56 57 62: 107 type=133 (ANGLES) 54 56 57 62: 108 type=122 (ANGLES) 42 58 59 62: 109 type=123 (ANGLES) 42 58 60 62: 110 type=124 (ANGLES) 59 58 60 62: 111 type=125 (ANGLES) 58 60 61 62: 112 type=126 (ANGLES) 58 60 62 62: 113 type=127 (ANGLES) 61 60 62 62: 114 type=116 (ANGLES) 60 62 63 62: 115 type=116 (ANGLES) 60 62 64 62: 116 type=129 (ANGLES) 60 62 65 62: 117 type=121 (ANGLES) 63 62 64 62: 118 type=116 (ANGLES) 63 62 65 62: 119 type=116 (ANGLES) 64 62 65 62: 120 type=122 (ANGLES) 62 65 66 62: 121 type=123 (ANGLES) 62 65 67 62: 122 type=124 (ANGLES) 66 65 67 62: 123 type=125 (ANGLES) 65 67 68 62: 124 type=126 (ANGLES) 65 67 69 62: 125 type=127 (ANGLES) 68 67 69 62: 126 type=116 (ANGLES) 67 69 70 62: 127 type=128 (ANGLES) 67 69 71 62: 128 type=129 (ANGLES) 67 69 89 62: 129 type=118 (ANGLES) 70 69 71 62: 130 type=116 (ANGLES) 70 69 89 62: 131 type=119 (ANGLES) 71 69 89 62: 132 type=118 (ANGLES) 69 71 72 62: 133 type=118 (ANGLES) 69 71 73 62: 134 type=120 (ANGLES) 69 71 74 62: 135 type=121 (ANGLES) 72 71 73 62: 136 type=118 (ANGLES) 72 71 74 62: 137 type=118 (ANGLES) 73 71 74 62: 138 type=118 (ANGLES) 71 74 75 62: 139 type=118 (ANGLES) 71 74 76 62: 140 type=120 (ANGLES) 71 74 77 62: 141 type=121 (ANGLES) 75 74 76 62: 142 type=118 (ANGLES) 75 74 77 62: 143 type=118 (ANGLES) 76 74 77 62: 144 type=118 (ANGLES) 74 77 78 62: 145 type=118 (ANGLES) 74 77 79 62: 146 type=117 (ANGLES) 74 77 80 62: 147 type=121 (ANGLES) 78 77 79 62: 148 type=116 (ANGLES) 78 77 80 62: 149 type=116 (ANGLES) 79 77 80 62: 150 type=134 (ANGLES) 77 80 81 62: 151 type=135 (ANGLES) 77 80 82 62: 152 type=133 (ANGLES) 81 80 82 62: 153 type=131 (ANGLES) 80 82 83 62: 154 type=131 (ANGLES) 80 82 86 62: 155 type=131 (ANGLES) 83 82 86 62: 156 type=133 (ANGLES) 82 83 84 62: 157 type=133 (ANGLES) 82 83 85 62: 158 type=133 (ANGLES) 84 83 85 62: 159 type=133 (ANGLES) 82 86 87 62: 160 type=133 (ANGLES) 82 86 88 62: 161 type=133 (ANGLES) 87 86 88 62: 162 type=122 (ANGLES) 69 89 90 62: 163 type=123 (ANGLES) 69 89 91 62: 164 type=124 (ANGLES) 90 89 91 62: 165 type=125 (ANGLES) 89 91 92 62: 166 type=126 (ANGLES) 89 91 93 62: 167 type=127 (ANGLES) 92 91 93 62: 168 type=116 (ANGLES) 91 93 94 62: 169 type=128 (ANGLES) 91 93 95 62: 170 type=129 (ANGLES) 91 93 100 62: 171 type=118 (ANGLES) 94 93 95 62: 172 type=116 (ANGLES) 94 93 100 62: 173 type=119 (ANGLES) 95 93 100 62: 174 type=118 (ANGLES) 93 95 96 62: 175 type=118 (ANGLES) 93 95 97 62: 176 type=136 (ANGLES) 93 95 98 62: 177 type=121 (ANGLES) 96 95 97 62: 178 type=116 (ANGLES) 96 95 98 62: 179 type=116 (ANGLES) 97 95 98 62: 180 type=137 (ANGLES) 95 98 99 62: 181 type=122 (ANGLES) 93 100 101 62: 182 type=123 (ANGLES) 93 100 102 62: 183 type=124 (ANGLES) 101 100 102 62: 184 type=125 (ANGLES) 100 102 103 62: 185 type=126 (ANGLES) 100 102 104 62: 186 type=127 (ANGLES) 103 102 104 62: 187 type=116 (ANGLES) 102 104 105 62: 188 type=128 (ANGLES) 102 104 106 62: 189 type=129 (ANGLES) 102 104 115 62: 190 type=118 (ANGLES) 105 104 106 62: 191 type=116 (ANGLES) 105 104 115 62: 192 type=119 (ANGLES) 106 104 115 62: 193 type=118 (ANGLES) 104 106 107 62: 194 type=118 (ANGLES) 104 106 108 62: 195 type=120 (ANGLES) 104 106 109 62: 196 type=121 (ANGLES) 107 106 108 62: 197 type=118 (ANGLES) 107 106 109 62: 198 type=118 (ANGLES) 108 106 109 62: 199 type=118 (ANGLES) 106 109 110 62: 200 type=118 (ANGLES) 106 109 111 62: 201 type=119 (ANGLES) 106 109 112 62: 202 type=121 (ANGLES) 110 109 111 62: 203 type=116 (ANGLES) 110 109 112 62: 204 type=116 (ANGLES) 111 109 112 62: 205 type=138 (ANGLES) 109 112 113 62: 206 type=138 (ANGLES) 109 112 114 62: 207 type=139 (ANGLES) 113 112 114 62: 208 type=122 (ANGLES) 104 115 116 62: 209 type=123 (ANGLES) 104 115 117 62: 210 type=124 (ANGLES) 116 115 117 62: 211 type=125 (ANGLES) 115 117 118 62: 212 type=126 (ANGLES) 115 117 119 62: 213 type=127 (ANGLES) 118 117 119 62: 214 type=116 (ANGLES) 117 119 120 62: 215 type=128 (ANGLES) 117 119 121 62: 216 type=129 (ANGLES) 117 119 134 62: 217 type=118 (ANGLES) 120 119 121 62: 218 type=116 (ANGLES) 120 119 134 62: 219 type=119 (ANGLES) 121 119 134 62: 220 type=118 (ANGLES) 119 121 122 62: 221 type=118 (ANGLES) 119 121 123 62: 222 type=120 (ANGLES) 119 121 124 62: 223 type=121 (ANGLES) 122 121 123 62: 224 type=118 (ANGLES) 122 121 124 62: 225 type=118 (ANGLES) 123 121 124 62: 226 type=118 (ANGLES) 121 124 125 62: 227 type=120 (ANGLES) 121 124 126 62: 228 type=120 (ANGLES) 121 124 130 62: 229 type=118 (ANGLES) 125 124 126 62: 230 type=118 (ANGLES) 125 124 130 62: 231 type=120 (ANGLES) 126 124 130 62: 232 type=118 (ANGLES) 124 126 127 62: 233 type=118 (ANGLES) 124 126 128 62: 234 type=118 (ANGLES) 124 126 129 62: 235 type=121 (ANGLES) 127 126 128 62: 236 type=121 (ANGLES) 127 126 129 62: 237 type=121 (ANGLES) 128 126 129 62: 238 type=118 (ANGLES) 124 130 131 62: 239 type=118 (ANGLES) 124 130 132 62: 240 type=118 (ANGLES) 124 130 133 62: 241 type=121 (ANGLES) 131 130 132 62: 242 type=121 (ANGLES) 131 130 133 62: 243 type=121 (ANGLES) 132 130 133 62: 244 type=122 (ANGLES) 119 134 135 62: 245 type=123 (ANGLES) 119 134 136 62: 246 type=124 (ANGLES) 135 134 136 62: 247 type=125 (ANGLES) 134 136 137 62: 248 type=126 (ANGLES) 134 136 138 62: 249 type=127 (ANGLES) 137 136 138 62: 250 type=116 (ANGLES) 136 138 139 62: 251 type=128 (ANGLES) 136 138 140 62: 252 type=129 (ANGLES) 136 138 144 62: 253 type=118 (ANGLES) 139 138 140 62: 254 type=116 (ANGLES) 139 138 144 62: 255 type=119 (ANGLES) 140 138 144 62: 256 type=118 (ANGLES) 138 140 141 62: 257 type=118 (ANGLES) 138 140 142 62: 258 type=118 (ANGLES) 138 140 143 62: 259 type=121 (ANGLES) 141 140 142 62: 260 type=121 (ANGLES) 141 140 143 62: 261 type=121 (ANGLES) 142 140 143 62: 262 type=122 (ANGLES) 138 144 145 62: 263 type=123 (ANGLES) 138 144 146 62: 264 type=124 (ANGLES) 145 144 146 62: 265 type=125 (ANGLES) 144 146 147 62: 266 type=126 (ANGLES) 144 146 148 62: 267 type=127 (ANGLES) 147 146 148 62: 268 type=116 (ANGLES) 146 148 149 62: 269 type=128 (ANGLES) 146 148 150 62: 270 type=129 (ANGLES) 146 148 154 62: 271 type=118 (ANGLES) 149 148 150 62: 272 type=116 (ANGLES) 149 148 154 62: 273 type=119 (ANGLES) 150 148 154 62: 274 type=118 (ANGLES) 148 150 151 62: 275 type=118 (ANGLES) 148 150 152 62: 276 type=118 (ANGLES) 148 150 153 62: 277 type=121 (ANGLES) 151 150 152 62: 278 type=121 (ANGLES) 151 150 153 62: 279 type=121 (ANGLES) 152 150 153 62: 280 type=122 (ANGLES) 148 154 155 62: G96Angle: 62: nr: 0 62: Restr. Angles: 62: nr: 0 62: Lin. Angle: 62: nr: 0 62: Bond-Cross: 62: nr: 0 62: BA-Cross: 62: nr: 0 62: U-B: 62: nr: 0 62: Quartic Angles: 62: nr: 0 62: Tab. Angles: 62: nr: 0 62: Proper Dih.: 62: nr: 145 62: iatoms: 62: 0 type=140 (PDIHS) 4 24 22 23 62: 1 type=141 (PDIHS) 22 26 24 25 62: 2 type=140 (PDIHS) 26 40 38 39 62: 3 type=141 (PDIHS) 38 42 40 41 62: 4 type=140 (PDIHS) 42 60 58 59 62: 5 type=142 (PDIHS) 44 47 50 48 62: 6 type=142 (PDIHS) 47 52 48 49 62: 7 type=142 (PDIHS) 47 54 50 51 62: 8 type=142 (PDIHS) 48 56 52 53 62: 9 type=142 (PDIHS) 50 56 54 55 62: 10 type=142 (PDIHS) 52 54 56 57 62: 11 type=141 (PDIHS) 58 62 60 61 62: 12 type=140 (PDIHS) 62 67 65 66 62: 13 type=141 (PDIHS) 65 69 67 68 62: 14 type=140 (PDIHS) 69 91 89 90 62: 15 type=141 (PDIHS) 77 82 80 81 62: 16 type=140 (PDIHS) 80 83 82 86 62: 17 type=141 (PDIHS) 82 84 83 85 62: 18 type=141 (PDIHS) 82 87 86 88 62: 19 type=141 (PDIHS) 89 93 91 92 62: 20 type=140 (PDIHS) 93 102 100 101 62: 21 type=141 (PDIHS) 100 104 102 103 62: 22 type=140 (PDIHS) 104 117 115 116 62: 23 type=140 (PDIHS) 109 113 112 114 62: 24 type=141 (PDIHS) 115 119 117 118 62: 25 type=140 (PDIHS) 119 136 134 135 62: 26 type=141 (PDIHS) 134 138 136 137 62: 27 type=140 (PDIHS) 138 146 144 145 62: 28 type=141 (PDIHS) 144 148 146 147 62: Ryckaert-Bell.: 62: nr: 1565 62: iatoms: 62: 0 type=143 (RBDIHS) 1 0 4 5 62: 1 type=144 (RBDIHS) 1 0 4 6 62: 2 type=144 (RBDIHS) 1 0 4 22 62: 3 type=143 (RBDIHS) 2 0 4 5 62: 4 type=144 (RBDIHS) 2 0 4 6 62: 5 type=144 (RBDIHS) 2 0 4 22 62: 6 type=143 (RBDIHS) 3 0 4 5 62: 7 type=144 (RBDIHS) 3 0 4 6 62: 8 type=144 (RBDIHS) 3 0 4 22 62: 9 type=145 (RBDIHS) 0 4 6 9 62: 10 type=146 (RBDIHS) 22 4 6 9 62: 11 type=147 (RBDIHS) 0 4 6 7 62: 12 type=147 (RBDIHS) 0 4 6 8 62: 13 type=148 (RBDIHS) 5 4 6 7 62: 14 type=148 (RBDIHS) 5 4 6 8 62: 15 type=148 (RBDIHS) 5 4 6 9 62: 16 type=149 (RBDIHS) 22 4 6 7 62: 17 type=149 (RBDIHS) 22 4 6 8 62: 18 type=150 (RBDIHS) 0 4 22 24 62: 19 type=151 (RBDIHS) 6 4 22 24 62: 20 type=148 (RBDIHS) 4 6 9 10 62: 21 type=148 (RBDIHS) 4 6 9 11 62: 22 type=152 (RBDIHS) 4 6 9 12 62: 23 type=148 (RBDIHS) 7 6 9 10 62: 24 type=148 (RBDIHS) 7 6 9 11 62: 25 type=148 (RBDIHS) 7 6 9 12 62: 26 type=148 (RBDIHS) 8 6 9 10 62: 27 type=148 (RBDIHS) 8 6 9 11 62: 28 type=148 (RBDIHS) 8 6 9 12 62: 29 type=148 (RBDIHS) 6 9 12 13 62: 30 type=148 (RBDIHS) 6 9 12 14 62: 31 type=152 (RBDIHS) 6 9 12 15 62: 32 type=148 (RBDIHS) 10 9 12 13 62: 33 type=148 (RBDIHS) 10 9 12 14 62: 34 type=148 (RBDIHS) 10 9 12 15 62: 35 type=148 (RBDIHS) 11 9 12 13 62: 36 type=148 (RBDIHS) 11 9 12 14 62: 37 type=148 (RBDIHS) 11 9 12 15 62: 38 type=148 (RBDIHS) 9 12 15 16 62: 39 type=148 (RBDIHS) 9 12 15 17 62: 40 type=153 (RBDIHS) 9 12 15 18 62: 41 type=148 (RBDIHS) 13 12 15 16 62: 42 type=148 (RBDIHS) 13 12 15 17 62: 43 type=154 (RBDIHS) 13 12 15 18 62: 44 type=148 (RBDIHS) 14 12 15 16 62: 45 type=148 (RBDIHS) 14 12 15 17 62: 46 type=154 (RBDIHS) 14 12 15 18 62: 47 type=144 (RBDIHS) 12 15 18 19 62: 48 type=144 (RBDIHS) 12 15 18 20 62: 49 type=144 (RBDIHS) 12 15 18 21 62: 50 type=143 (RBDIHS) 16 15 18 19 62: 51 type=143 (RBDIHS) 16 15 18 20 62: 52 type=143 (RBDIHS) 16 15 18 21 62: 53 type=143 (RBDIHS) 17 15 18 19 62: 54 type=143 (RBDIHS) 17 15 18 20 62: 55 type=143 (RBDIHS) 17 15 18 21 62: 56 type=155 (RBDIHS) 4 22 24 25 62: 57 type=156 (RBDIHS) 4 22 24 26 62: 58 type=155 (RBDIHS) 23 22 24 25 62: 59 type=157 (RBDIHS) 23 22 24 26 62: 60 type=158 (RBDIHS) 22 24 26 28 62: 61 type=159 (RBDIHS) 22 24 26 38 62: 62 type=160 (RBDIHS) 24 26 28 30 62: 63 type=160 (RBDIHS) 24 26 28 34 62: 64 type=161 (RBDIHS) 38 26 28 30 62: 65 type=161 (RBDIHS) 38 26 28 34 62: 66 type=147 (RBDIHS) 24 26 28 29 62: 67 type=148 (RBDIHS) 27 26 28 29 62: 68 type=148 (RBDIHS) 27 26 28 30 62: 69 type=148 (RBDIHS) 27 26 28 34 62: 70 type=149 (RBDIHS) 38 26 28 29 62: 71 type=150 (RBDIHS) 24 26 38 40 62: 72 type=151 (RBDIHS) 28 26 38 40 62: 73 type=148 (RBDIHS) 26 28 30 31 62: 74 type=148 (RBDIHS) 26 28 30 32 62: 75 type=148 (RBDIHS) 26 28 30 33 62: 76 type=148 (RBDIHS) 29 28 30 31 62: 77 type=148 (RBDIHS) 29 28 30 32 62: 78 type=148 (RBDIHS) 29 28 30 33 62: 79 type=148 (RBDIHS) 34 28 30 31 62: 80 type=148 (RBDIHS) 34 28 30 32 62: 81 type=148 (RBDIHS) 34 28 30 33 62: 82 type=148 (RBDIHS) 26 28 34 35 62: 83 type=148 (RBDIHS) 26 28 34 36 62: 84 type=148 (RBDIHS) 26 28 34 37 62: 85 type=148 (RBDIHS) 29 28 34 35 62: 86 type=148 (RBDIHS) 29 28 34 36 62: 87 type=148 (RBDIHS) 29 28 34 37 62: 88 type=148 (RBDIHS) 30 28 34 35 62: 89 type=148 (RBDIHS) 30 28 34 36 62: 90 type=148 (RBDIHS) 30 28 34 37 62: 91 type=155 (RBDIHS) 26 38 40 41 62: 92 type=156 (RBDIHS) 26 38 40 42 62: 93 type=155 (RBDIHS) 39 38 40 41 62: 94 type=157 (RBDIHS) 39 38 40 42 62: 95 type=158 (RBDIHS) 38 40 42 44 62: 96 type=159 (RBDIHS) 38 40 42 58 62: 97 type=147 (RBDIHS) 40 42 44 45 62: 98 type=147 (RBDIHS) 40 42 44 46 62: 99 type=162 (RBDIHS) 40 42 44 47 62: 100 type=148 (RBDIHS) 43 42 44 45 62: 101 type=148 (RBDIHS) 43 42 44 46 62: 102 type=163 (RBDIHS) 43 42 44 47 62: 103 type=149 (RBDIHS) 58 42 44 45 62: 104 type=149 (RBDIHS) 58 42 44 46 62: 105 type=164 (RBDIHS) 58 42 44 47 62: 106 type=150 (RBDIHS) 40 42 58 60 62: 107 type=151 (RBDIHS) 44 42 58 60 62: 108 type=165 (RBDIHS) 44 47 48 49 62: 109 type=165 (RBDIHS) 44 47 48 52 62: 110 type=165 (RBDIHS) 50 47 48 49 62: 111 type=165 (RBDIHS) 50 47 48 52 62: 112 type=165 (RBDIHS) 44 47 50 51 62: 113 type=165 (RBDIHS) 44 47 50 54 62: 114 type=165 (RBDIHS) 48 47 50 51 62: 115 type=165 (RBDIHS) 48 47 50 54 62: 116 type=165 (RBDIHS) 47 48 52 53 62: 117 type=165 (RBDIHS) 47 48 52 56 62: 118 type=165 (RBDIHS) 49 48 52 53 62: 119 type=165 (RBDIHS) 49 48 52 56 62: 120 type=165 (RBDIHS) 47 50 54 55 62: 121 type=165 (RBDIHS) 47 50 54 56 62: 122 type=165 (RBDIHS) 51 50 54 55 62: 123 type=165 (RBDIHS) 51 50 54 56 62: 124 type=165 (RBDIHS) 48 52 56 54 62: 125 type=165 (RBDIHS) 48 52 56 57 62: 126 type=165 (RBDIHS) 53 52 56 54 62: 127 type=165 (RBDIHS) 53 52 56 57 62: 128 type=165 (RBDIHS) 50 54 56 52 62: 129 type=165 (RBDIHS) 50 54 56 57 62: 130 type=165 (RBDIHS) 55 54 56 52 62: 131 type=165 (RBDIHS) 55 54 56 57 62: 132 type=155 (RBDIHS) 42 58 60 61 62: 133 type=156 (RBDIHS) 42 58 60 62 62: 134 type=155 (RBDIHS) 59 58 60 61 62: 135 type=157 (RBDIHS) 59 58 60 62 62: 136 type=159 (RBDIHS) 58 60 62 65 62: 137 type=150 (RBDIHS) 60 62 65 67 62: 138 type=155 (RBDIHS) 62 65 67 68 62: 139 type=156 (RBDIHS) 62 65 67 69 62: 140 type=155 (RBDIHS) 66 65 67 68 62: 141 type=157 (RBDIHS) 66 65 67 69 62: 142 type=158 (RBDIHS) 65 67 69 71 62: 143 type=159 (RBDIHS) 65 67 69 89 62: 144 type=166 (RBDIHS) 67 69 71 74 62: 145 type=167 (RBDIHS) 89 69 71 74 62: 146 type=147 (RBDIHS) 67 69 71 72 62: 147 type=147 (RBDIHS) 67 69 71 73 62: 148 type=148 (RBDIHS) 70 69 71 72 62: 149 type=148 (RBDIHS) 70 69 71 73 62: 150 type=148 (RBDIHS) 70 69 71 74 62: 151 type=149 (RBDIHS) 89 69 71 72 62: 152 type=149 (RBDIHS) 89 69 71 73 62: 153 type=150 (RBDIHS) 67 69 89 91 62: 154 type=151 (RBDIHS) 71 69 89 91 62: 155 type=148 (RBDIHS) 69 71 74 75 62: 156 type=148 (RBDIHS) 69 71 74 76 62: 157 type=152 (RBDIHS) 69 71 74 77 62: 158 type=148 (RBDIHS) 72 71 74 75 62: 159 type=148 (RBDIHS) 72 71 74 76 62: 160 type=148 (RBDIHS) 72 71 74 77 62: 161 type=148 (RBDIHS) 73 71 74 75 62: 162 type=148 (RBDIHS) 73 71 74 76 62: 163 type=148 (RBDIHS) 73 71 74 77 62: 164 type=148 (RBDIHS) 71 74 77 78 62: 165 type=148 (RBDIHS) 71 74 77 79 62: 166 type=153 (RBDIHS) 71 74 77 80 62: 167 type=148 (RBDIHS) 75 74 77 78 62: 168 type=148 (RBDIHS) 75 74 77 79 62: 169 type=168 (RBDIHS) 75 74 77 80 62: 170 type=148 (RBDIHS) 76 74 77 78 62: 171 type=148 (RBDIHS) 76 74 77 79 62: 172 type=168 (RBDIHS) 76 74 77 80 62: 173 type=169 (RBDIHS) 74 77 80 81 62: 174 type=170 (RBDIHS) 74 77 80 82 62: 175 type=171 (RBDIHS) 78 77 80 82 62: 176 type=171 (RBDIHS) 79 77 80 82 62: 177 type=172 (RBDIHS) 77 80 82 83 62: 178 type=172 (RBDIHS) 77 80 82 86 62: 179 type=173 (RBDIHS) 81 80 82 83 62: 180 type=173 (RBDIHS) 81 80 82 86 62: 181 type=173 (RBDIHS) 80 82 83 84 62: 182 type=173 (RBDIHS) 80 82 83 85 62: 183 type=173 (RBDIHS) 86 82 83 84 62: 184 type=173 (RBDIHS) 86 82 83 85 62: 185 type=173 (RBDIHS) 80 82 86 87 62: 186 type=173 (RBDIHS) 80 82 86 88 62: 187 type=173 (RBDIHS) 83 82 86 87 62: 188 type=173 (RBDIHS) 83 82 86 88 62: 189 type=155 (RBDIHS) 69 89 91 92 62: 190 type=156 (RBDIHS) 69 89 91 93 62: 191 type=155 (RBDIHS) 90 89 91 92 62: 192 type=157 (RBDIHS) 90 89 91 93 62: 193 type=158 (RBDIHS) 89 91 93 95 62: 194 type=159 (RBDIHS) 89 91 93 100 62: 195 type=174 (RBDIHS) 91 93 95 98 62: 196 type=175 (RBDIHS) 100 93 95 98 62: 197 type=147 (RBDIHS) 91 93 95 96 62: 198 type=147 (RBDIHS) 91 93 95 97 62: 199 type=148 (RBDIHS) 94 93 95 96 62: 200 type=148 (RBDIHS) 94 93 95 97 62: 201 type=176 (RBDIHS) 94 93 95 98 62: 202 type=149 (RBDIHS) 100 93 95 96 62: 203 type=149 (RBDIHS) 100 93 95 97 62: 204 type=150 (RBDIHS) 91 93 100 102 62: 205 type=151 (RBDIHS) 95 93 100 102 62: 206 type=177 (RBDIHS) 93 95 98 99 62: 207 type=178 (RBDIHS) 96 95 98 99 62: 208 type=178 (RBDIHS) 97 95 98 99 62: 209 type=155 (RBDIHS) 93 100 102 103 62: 210 type=156 (RBDIHS) 93 100 102 104 62: 211 type=155 (RBDIHS) 101 100 102 103 62: 212 type=157 (RBDIHS) 101 100 102 104 62: 213 type=158 (RBDIHS) 100 102 104 106 62: 214 type=159 (RBDIHS) 100 102 104 115 62: 215 type=179 (RBDIHS) 102 104 106 109 62: 216 type=180 (RBDIHS) 115 104 106 109 62: 217 type=147 (RBDIHS) 102 104 106 107 62: 218 type=147 (RBDIHS) 102 104 106 108 62: 219 type=148 (RBDIHS) 105 104 106 107 62: 220 type=148 (RBDIHS) 105 104 106 108 62: 221 type=148 (RBDIHS) 105 104 106 109 62: 222 type=149 (RBDIHS) 115 104 106 107 62: 223 type=149 (RBDIHS) 115 104 106 108 62: 224 type=150 (RBDIHS) 102 104 115 117 62: 225 type=151 (RBDIHS) 106 104 115 117 62: 226 type=148 (RBDIHS) 104 106 109 110 62: 227 type=148 (RBDIHS) 104 106 109 111 62: 228 type=181 (RBDIHS) 104 106 109 112 62: 229 type=148 (RBDIHS) 107 106 109 110 62: 230 type=148 (RBDIHS) 107 106 109 111 62: 231 type=182 (RBDIHS) 107 106 109 112 62: 232 type=148 (RBDIHS) 108 106 109 110 62: 233 type=148 (RBDIHS) 108 106 109 111 62: 234 type=182 (RBDIHS) 108 106 109 112 62: 235 type=183 (RBDIHS) 106 109 112 113 62: 236 type=183 (RBDIHS) 106 109 112 114 62: 237 type=155 (RBDIHS) 104 115 117 118 62: 238 type=156 (RBDIHS) 104 115 117 119 62: 239 type=155 (RBDIHS) 116 115 117 118 62: 240 type=157 (RBDIHS) 116 115 117 119 62: 241 type=158 (RBDIHS) 115 117 119 121 62: 242 type=159 (RBDIHS) 115 117 119 134 62: 243 type=184 (RBDIHS) 117 119 121 124 62: 244 type=185 (RBDIHS) 134 119 121 124 62: 245 type=147 (RBDIHS) 117 119 121 122 62: 246 type=147 (RBDIHS) 117 119 121 123 62: 247 type=148 (RBDIHS) 120 119 121 122 62: 248 type=148 (RBDIHS) 120 119 121 123 62: 249 type=148 (RBDIHS) 120 119 121 124 62: 250 type=149 (RBDIHS) 134 119 121 122 62: 251 type=149 (RBDIHS) 134 119 121 123 62: 252 type=150 (RBDIHS) 117 119 134 136 62: 253 type=151 (RBDIHS) 121 119 134 136 62: 254 type=148 (RBDIHS) 119 121 124 125 62: 255 type=152 (RBDIHS) 119 121 124 126 62: 256 type=152 (RBDIHS) 119 121 124 130 62: 257 type=148 (RBDIHS) 122 121 124 125 62: 258 type=148 (RBDIHS) 122 121 124 126 62: 259 type=148 (RBDIHS) 122 121 124 130 62: 260 type=148 (RBDIHS) 123 121 124 125 62: 261 type=148 (RBDIHS) 123 121 124 126 62: 262 type=148 (RBDIHS) 123 121 124 130 62: 263 type=148 (RBDIHS) 121 124 126 127 62: 264 type=148 (RBDIHS) 121 124 126 128 62: 265 type=148 (RBDIHS) 121 124 126 129 62: 266 type=148 (RBDIHS) 125 124 126 127 62: 267 type=148 (RBDIHS) 125 124 126 128 62: 268 type=148 (RBDIHS) 125 124 126 129 62: 269 type=148 (RBDIHS) 130 124 126 127 62: 270 type=148 (RBDIHS) 130 124 126 128 62: 271 type=148 (RBDIHS) 130 124 126 129 62: 272 type=148 (RBDIHS) 121 124 130 131 62: 273 type=148 (RBDIHS) 121 124 130 132 62: 274 type=148 (RBDIHS) 121 124 130 133 62: 275 type=148 (RBDIHS) 125 124 130 131 62: 276 type=148 (RBDIHS) 125 124 130 132 62: 277 type=148 (RBDIHS) 125 124 130 133 62: 278 type=148 (RBDIHS) 126 124 130 131 62: 279 type=148 (RBDIHS) 126 124 130 132 62: 280 type=148 (RBDIHS) 126 124 130 133 62: 281 type=155 (RBDIHS) 119 134 136 137 62: 282 type=156 (RBDIHS) 119 134 136 138 62: 283 type=155 (RBDIHS) 135 134 136 137 62: 284 type=157 (RBDIHS) 135 134 136 138 62: 285 type=158 (RBDIHS) 134 136 138 140 62: 286 type=159 (RBDIHS) 134 136 138 144 62: 287 type=147 (RBDIHS) 136 138 140 141 62: 288 type=147 (RBDIHS) 136 138 140 142 62: 289 type=147 (RBDIHS) 136 138 140 143 62: 290 type=148 (RBDIHS) 139 138 140 141 62: 291 type=148 (RBDIHS) 139 138 140 142 62: 292 type=148 (RBDIHS) 139 138 140 143 62: 293 type=149 (RBDIHS) 144 138 140 141 62: 294 type=149 (RBDIHS) 144 138 140 142 62: 295 type=149 (RBDIHS) 144 138 140 143 62: 296 type=150 (RBDIHS) 136 138 144 146 62: 297 type=151 (RBDIHS) 140 138 144 146 62: 298 type=155 (RBDIHS) 138 144 146 147 62: 299 type=156 (RBDIHS) 138 144 146 148 62: 300 type=155 (RBDIHS) 145 144 146 147 62: 301 type=157 (RBDIHS) 145 144 146 148 62: 302 type=158 (RBDIHS) 144 146 148 150 62: 303 type=159 (RBDIHS) 144 146 148 154 62: 304 type=147 (RBDIHS) 146 148 150 151 62: 305 type=147 (RBDIHS) 146 148 150 152 62: 306 type=147 (RBDIHS) 146 148 150 153 62: 307 type=148 (RBDIHS) 149 148 150 151 62: 308 type=148 (RBDIHS) 149 148 150 152 62: 309 type=148 (RBDIHS) 149 148 150 153 62: 310 type=149 (RBDIHS) 154 148 150 151 62: 311 type=149 (RBDIHS) 154 148 150 152 62: 312 type=149 (RBDIHS) 154 148 150 153 62: Restr. Dih.: 62: nr: 0 62: CBT Dih.: 62: nr: 0 62: Fourier Dih.: 62: nr: 0 62: Improper Dih.: 62: nr: 0 62: Per. Imp. Dih.: 62: nr: 0 62: Tab. Dih.: 62: nr: 0 62: CMAP Dih.: 62: nr: 0 62: GB 1-2 Pol.: 62: nr: 0 62: GB 1-3 Pol.: 62: nr: 0 62: GB 1-4 Pol.: 62: nr: 0 62: GB Polariz.: 62: nr: 0 62: Nonpolar Sol.: 62: nr: 0 62: LJ-14: 62: nr: 1197 62: iatoms: 62: 0 type=186 (LJ14) 0 7 62: 1 type=186 (LJ14) 0 8 62: 2 type=187 (LJ14) 0 9 62: 3 type=188 (LJ14) 0 23 62: 4 type=189 (LJ14) 0 24 62: 5 type=190 (LJ14) 1 5 62: 6 type=190 (LJ14) 1 6 62: 7 type=190 (LJ14) 1 22 62: 8 type=190 (LJ14) 2 5 62: 9 type=190 (LJ14) 2 6 62: 10 type=190 (LJ14) 2 22 62: 11 type=190 (LJ14) 3 5 62: 12 type=190 (LJ14) 3 6 62: 13 type=190 (LJ14) 3 22 62: 14 type=191 (LJ14) 4 10 62: 15 type=191 (LJ14) 4 11 62: 16 type=192 (LJ14) 4 12 62: 17 type=190 (LJ14) 4 25 62: 18 type=192 (LJ14) 4 26 62: 19 type=193 (LJ14) 5 7 62: 20 type=193 (LJ14) 5 8 62: 21 type=191 (LJ14) 5 9 62: 22 type=194 (LJ14) 5 23 62: 23 type=186 (LJ14) 5 24 62: 24 type=191 (LJ14) 6 13 62: 25 type=191 (LJ14) 6 14 62: 26 type=192 (LJ14) 6 15 62: 27 type=195 (LJ14) 6 23 62: 28 type=187 (LJ14) 6 24 62: 29 type=193 (LJ14) 7 10 62: 30 type=193 (LJ14) 7 11 62: 31 type=191 (LJ14) 7 12 62: 32 type=196 (LJ14) 7 22 62: 33 type=193 (LJ14) 8 10 62: 34 type=193 (LJ14) 8 11 62: 35 type=191 (LJ14) 8 12 62: 36 type=196 (LJ14) 8 22 62: 37 type=191 (LJ14) 9 16 62: 38 type=191 (LJ14) 9 17 62: 39 type=187 (LJ14) 9 18 62: 40 type=197 (LJ14) 9 22 62: 41 type=193 (LJ14) 10 13 62: 42 type=193 (LJ14) 10 14 62: 43 type=191 (LJ14) 10 15 62: 44 type=193 (LJ14) 11 13 62: 45 type=193 (LJ14) 11 14 62: 46 type=191 (LJ14) 11 15 62: 47 type=190 (LJ14) 12 19 62: 48 type=190 (LJ14) 12 20 62: 49 type=190 (LJ14) 12 21 62: 50 type=193 (LJ14) 13 16 62: 51 type=193 (LJ14) 13 17 62: 52 type=186 (LJ14) 13 18 62: 53 type=193 (LJ14) 14 16 62: 54 type=193 (LJ14) 14 17 62: 55 type=186 (LJ14) 14 18 62: 56 type=190 (LJ14) 16 19 62: 57 type=190 (LJ14) 16 20 62: 58 type=190 (LJ14) 16 21 62: 59 type=190 (LJ14) 17 19 62: 60 type=190 (LJ14) 17 20 62: 61 type=190 (LJ14) 17 21 62: 62 type=196 (LJ14) 22 27 62: 63 type=197 (LJ14) 22 28 62: 64 type=198 (LJ14) 22 38 62: 65 type=190 (LJ14) 23 25 62: 66 type=195 (LJ14) 23 26 62: 67 type=186 (LJ14) 24 29 62: 68 type=187 (LJ14) 24 30 62: 69 type=187 (LJ14) 24 34 62: 70 type=188 (LJ14) 24 39 62: 71 type=189 (LJ14) 24 40 62: 72 type=190 (LJ14) 25 27 62: 73 type=190 (LJ14) 25 28 62: 74 type=190 (LJ14) 25 38 62: 75 type=191 (LJ14) 26 31 62: 76 type=191 (LJ14) 26 32 62: 77 type=191 (LJ14) 26 33 62: 78 type=191 (LJ14) 26 35 62: 79 type=191 (LJ14) 26 36 62: 80 type=191 (LJ14) 26 37 62: 81 type=190 (LJ14) 26 41 62: 82 type=192 (LJ14) 26 42 62: 83 type=193 (LJ14) 27 29 62: 84 type=191 (LJ14) 27 30 62: 85 type=191 (LJ14) 27 34 62: 86 type=194 (LJ14) 27 39 62: 87 type=186 (LJ14) 27 40 62: 88 type=195 (LJ14) 28 39 62: 89 type=187 (LJ14) 28 40 62: 90 type=193 (LJ14) 29 31 62: 91 type=193 (LJ14) 29 32 62: 92 type=193 (LJ14) 29 33 62: 93 type=193 (LJ14) 29 35 62: 94 type=193 (LJ14) 29 36 62: 95 type=193 (LJ14) 29 37 62: 96 type=196 (LJ14) 29 38 62: 97 type=191 (LJ14) 30 35 62: 98 type=191 (LJ14) 30 36 62: 99 type=191 (LJ14) 30 37 62: 100 type=197 (LJ14) 30 38 62: 101 type=191 (LJ14) 31 34 62: 102 type=191 (LJ14) 32 34 62: 103 type=191 (LJ14) 33 34 62: 104 type=197 (LJ14) 34 38 62: 105 type=196 (LJ14) 38 43 62: 106 type=197 (LJ14) 38 44 62: 107 type=198 (LJ14) 38 58 62: 108 type=190 (LJ14) 39 41 62: 109 type=195 (LJ14) 39 42 62: 110 type=186 (LJ14) 40 45 62: 111 type=186 (LJ14) 40 46 62: 112 type=199 (LJ14) 40 47 62: 113 type=188 (LJ14) 40 59 62: 114 type=189 (LJ14) 40 60 62: 115 type=190 (LJ14) 41 43 62: 116 type=190 (LJ14) 41 44 62: 117 type=190 (LJ14) 41 58 62: 118 type=200 (LJ14) 42 48 62: 119 type=200 (LJ14) 42 50 62: 120 type=190 (LJ14) 42 61 62: 121 type=192 (LJ14) 42 62 62: 122 type=193 (LJ14) 43 45 62: 123 type=193 (LJ14) 43 46 62: 124 type=201 (LJ14) 43 47 62: 125 type=194 (LJ14) 43 59 62: 126 type=186 (LJ14) 43 60 62: 127 type=202 (LJ14) 44 49 62: 128 type=202 (LJ14) 44 51 62: 129 type=200 (LJ14) 44 52 62: 130 type=200 (LJ14) 44 54 62: 131 type=195 (LJ14) 44 59 62: 132 type=187 (LJ14) 44 60 62: 133 type=201 (LJ14) 45 48 62: 134 type=201 (LJ14) 45 50 62: 135 type=196 (LJ14) 45 58 62: 136 type=201 (LJ14) 46 48 62: 137 type=201 (LJ14) 46 50 62: 138 type=196 (LJ14) 46 58 62: 139 type=203 (LJ14) 47 53 62: 140 type=203 (LJ14) 47 55 62: 141 type=204 (LJ14) 47 56 62: 142 type=205 (LJ14) 47 58 62: 143 type=203 (LJ14) 48 51 62: 144 type=204 (LJ14) 48 54 62: 145 type=203 (LJ14) 48 57 62: 146 type=203 (LJ14) 49 50 62: 147 type=206 (LJ14) 49 53 62: 148 type=203 (LJ14) 49 56 62: 149 type=204 (LJ14) 50 52 62: 150 type=203 (LJ14) 50 57 62: 151 type=206 (LJ14) 51 55 62: 152 type=203 (LJ14) 51 56 62: 153 type=203 (LJ14) 52 55 62: 154 type=203 (LJ14) 53 54 62: 155 type=206 (LJ14) 53 57 62: 156 type=206 (LJ14) 55 57 62: 157 type=196 (LJ14) 58 63 62: 158 type=196 (LJ14) 58 64 62: 159 type=198 (LJ14) 58 65 62: 160 type=190 (LJ14) 59 61 62: 161 type=195 (LJ14) 59 62 62: 162 type=188 (LJ14) 60 66 62: 163 type=189 (LJ14) 60 67 62: 164 type=190 (LJ14) 61 63 62: 165 type=190 (LJ14) 61 64 62: 166 type=190 (LJ14) 61 65 62: 167 type=190 (LJ14) 62 68 62: 168 type=192 (LJ14) 62 69 62: 169 type=194 (LJ14) 63 66 62: 170 type=186 (LJ14) 63 67 62: 171 type=194 (LJ14) 64 66 62: 172 type=186 (LJ14) 64 67 62: 173 type=196 (LJ14) 65 70 62: 174 type=197 (LJ14) 65 71 62: 175 type=198 (LJ14) 65 89 62: 176 type=190 (LJ14) 66 68 62: 177 type=195 (LJ14) 66 69 62: 178 type=186 (LJ14) 67 72 62: 179 type=186 (LJ14) 67 73 62: 180 type=187 (LJ14) 67 74 62: 181 type=188 (LJ14) 67 90 62: 182 type=189 (LJ14) 67 91 62: 183 type=190 (LJ14) 68 70 62: 184 type=190 (LJ14) 68 71 62: 185 type=190 (LJ14) 68 89 62: 186 type=191 (LJ14) 69 75 62: 187 type=191 (LJ14) 69 76 62: 188 type=192 (LJ14) 69 77 62: 189 type=190 (LJ14) 69 92 62: 190 type=192 (LJ14) 69 93 62: 191 type=193 (LJ14) 70 72 62: 192 type=193 (LJ14) 70 73 62: 193 type=191 (LJ14) 70 74 62: 194 type=194 (LJ14) 70 90 62: 195 type=186 (LJ14) 70 91 62: 196 type=191 (LJ14) 71 78 62: 197 type=191 (LJ14) 71 79 62: 198 type=187 (LJ14) 71 80 62: 199 type=195 (LJ14) 71 90 62: 200 type=187 (LJ14) 71 91 62: 201 type=193 (LJ14) 72 75 62: 202 type=193 (LJ14) 72 76 62: 203 type=191 (LJ14) 72 77 62: 204 type=196 (LJ14) 72 89 62: 205 type=193 (LJ14) 73 75 62: 206 type=193 (LJ14) 73 76 62: 207 type=191 (LJ14) 73 77 62: 208 type=196 (LJ14) 73 89 62: 209 type=190 (LJ14) 74 81 62: 210 type=207 (LJ14) 74 82 62: 211 type=197 (LJ14) 74 89 62: 212 type=193 (LJ14) 75 78 62: 213 type=193 (LJ14) 75 79 62: 214 type=186 (LJ14) 75 80 62: 215 type=193 (LJ14) 76 78 62: 216 type=193 (LJ14) 76 79 62: 217 type=186 (LJ14) 76 80 62: 218 type=187 (LJ14) 77 83 62: 219 type=187 (LJ14) 77 86 62: 220 type=190 (LJ14) 78 81 62: 221 type=208 (LJ14) 78 82 62: 222 type=190 (LJ14) 79 81 62: 223 type=208 (LJ14) 79 82 62: 224 type=190 (LJ14) 80 84 62: 225 type=190 (LJ14) 80 85 62: 226 type=190 (LJ14) 80 87 62: 227 type=190 (LJ14) 80 88 62: 228 type=190 (LJ14) 81 83 62: 229 type=190 (LJ14) 81 86 62: 230 type=190 (LJ14) 83 87 62: 231 type=190 (LJ14) 83 88 62: 232 type=190 (LJ14) 84 86 62: 233 type=190 (LJ14) 85 86 62: 234 type=196 (LJ14) 89 94 62: 235 type=197 (LJ14) 89 95 62: 236 type=198 (LJ14) 89 100 62: 237 type=190 (LJ14) 90 92 62: 238 type=195 (LJ14) 90 93 62: 239 type=186 (LJ14) 91 96 62: 240 type=186 (LJ14) 91 97 62: 241 type=209 (LJ14) 91 98 62: 242 type=188 (LJ14) 91 101 62: 243 type=189 (LJ14) 91 102 62: 244 type=190 (LJ14) 92 94 62: 245 type=190 (LJ14) 92 95 62: 246 type=190 (LJ14) 92 100 62: 247 type=190 (LJ14) 93 99 62: 248 type=190 (LJ14) 93 103 62: 249 type=192 (LJ14) 93 104 62: 250 type=193 (LJ14) 94 96 62: 251 type=193 (LJ14) 94 97 62: 252 type=210 (LJ14) 94 98 62: 253 type=194 (LJ14) 94 101 62: 254 type=186 (LJ14) 94 102 62: 255 type=195 (LJ14) 95 101 62: 256 type=187 (LJ14) 95 102 62: 257 type=190 (LJ14) 96 99 62: 258 type=196 (LJ14) 96 100 62: 259 type=190 (LJ14) 97 99 62: 260 type=196 (LJ14) 97 100 62: 261 type=211 (LJ14) 98 100 62: 262 type=196 (LJ14) 100 105 62: 263 type=197 (LJ14) 100 106 62: 264 type=198 (LJ14) 100 115 62: 265 type=190 (LJ14) 101 103 62: 266 type=195 (LJ14) 101 104 62: 267 type=186 (LJ14) 102 107 62: 268 type=186 (LJ14) 102 108 62: 269 type=187 (LJ14) 102 109 62: 270 type=188 (LJ14) 102 116 62: 271 type=189 (LJ14) 102 117 62: 272 type=190 (LJ14) 103 105 62: 273 type=190 (LJ14) 103 106 62: 274 type=190 (LJ14) 103 115 62: 275 type=191 (LJ14) 104 110 62: 276 type=191 (LJ14) 104 111 62: 277 type=197 (LJ14) 104 112 62: 278 type=190 (LJ14) 104 118 62: 279 type=192 (LJ14) 104 119 62: 280 type=193 (LJ14) 105 107 62: 281 type=193 (LJ14) 105 108 62: 282 type=191 (LJ14) 105 109 62: 283 type=194 (LJ14) 105 116 62: 284 type=186 (LJ14) 105 117 62: 285 type=195 (LJ14) 106 113 62: 286 type=195 (LJ14) 106 114 62: 287 type=195 (LJ14) 106 116 62: 288 type=187 (LJ14) 106 117 62: 289 type=193 (LJ14) 107 110 62: 290 type=193 (LJ14) 107 111 62: 291 type=196 (LJ14) 107 112 62: 292 type=196 (LJ14) 107 115 62: 293 type=193 (LJ14) 108 110 62: 294 type=193 (LJ14) 108 111 62: 295 type=196 (LJ14) 108 112 62: 296 type=196 (LJ14) 108 115 62: 297 type=197 (LJ14) 109 115 62: 298 type=194 (LJ14) 110 113 62: 299 type=194 (LJ14) 110 114 62: 300 type=194 (LJ14) 111 113 62: 301 type=194 (LJ14) 111 114 62: 302 type=196 (LJ14) 115 120 62: 303 type=197 (LJ14) 115 121 62: 304 type=198 (LJ14) 115 134 62: 305 type=190 (LJ14) 116 118 62: 306 type=195 (LJ14) 116 119 62: 307 type=186 (LJ14) 117 122 62: 308 type=186 (LJ14) 117 123 62: 309 type=187 (LJ14) 117 124 62: 310 type=188 (LJ14) 117 135 62: 311 type=189 (LJ14) 117 136 62: 312 type=190 (LJ14) 118 120 62: 313 type=190 (LJ14) 118 121 62: 314 type=190 (LJ14) 118 134 62: 315 type=191 (LJ14) 119 125 62: 316 type=192 (LJ14) 119 126 62: 317 type=192 (LJ14) 119 130 62: 318 type=190 (LJ14) 119 137 62: 319 type=192 (LJ14) 119 138 62: 320 type=193 (LJ14) 120 122 62: 321 type=193 (LJ14) 120 123 62: 322 type=191 (LJ14) 120 124 62: 323 type=194 (LJ14) 120 135 62: 324 type=186 (LJ14) 120 136 62: 325 type=191 (LJ14) 121 127 62: 326 type=191 (LJ14) 121 128 62: 327 type=191 (LJ14) 121 129 62: 328 type=191 (LJ14) 121 131 62: 329 type=191 (LJ14) 121 132 62: 330 type=191 (LJ14) 121 133 62: 331 type=195 (LJ14) 121 135 62: 332 type=187 (LJ14) 121 136 62: 333 type=193 (LJ14) 122 125 62: 334 type=191 (LJ14) 122 126 62: 335 type=191 (LJ14) 122 130 62: 336 type=196 (LJ14) 122 134 62: 337 type=193 (LJ14) 123 125 62: 338 type=191 (LJ14) 123 126 62: 339 type=191 (LJ14) 123 130 62: 340 type=196 (LJ14) 123 134 62: 341 type=197 (LJ14) 124 134 62: 342 type=193 (LJ14) 125 127 62: 343 type=193 (LJ14) 125 128 62: 344 type=193 (LJ14) 125 129 62: 345 type=193 (LJ14) 125 131 62: 346 type=193 (LJ14) 125 132 62: 347 type=193 (LJ14) 125 133 62: 348 type=191 (LJ14) 126 131 62: 349 type=191 (LJ14) 126 132 62: 350 type=191 (LJ14) 126 133 62: 351 type=191 (LJ14) 127 130 62: 352 type=191 (LJ14) 128 130 62: 353 type=191 (LJ14) 129 130 62: 354 type=196 (LJ14) 134 139 62: 355 type=197 (LJ14) 134 140 62: 356 type=198 (LJ14) 134 144 62: 357 type=190 (LJ14) 135 137 62: 358 type=195 (LJ14) 135 138 62: 359 type=186 (LJ14) 136 141 62: 360 type=186 (LJ14) 136 142 62: 361 type=186 (LJ14) 136 143 62: 362 type=188 (LJ14) 136 145 62: 363 type=189 (LJ14) 136 146 62: 364 type=190 (LJ14) 137 139 62: 365 type=190 (LJ14) 137 140 62: 366 type=190 (LJ14) 137 144 62: 367 type=190 (LJ14) 138 147 62: 368 type=192 (LJ14) 138 148 62: 369 type=193 (LJ14) 139 141 62: 370 type=193 (LJ14) 139 142 62: 371 type=193 (LJ14) 139 143 62: 372 type=194 (LJ14) 139 145 62: 373 type=186 (LJ14) 139 146 62: 374 type=195 (LJ14) 140 145 62: 375 type=187 (LJ14) 140 146 62: 376 type=196 (LJ14) 141 144 62: 377 type=196 (LJ14) 142 144 62: 378 type=196 (LJ14) 143 144 62: 379 type=196 (LJ14) 144 149 62: 380 type=197 (LJ14) 144 150 62: 381 type=198 (LJ14) 144 154 62: 382 type=190 (LJ14) 145 147 62: 383 type=195 (LJ14) 145 148 62: 384 type=186 (LJ14) 146 151 62: 385 type=186 (LJ14) 146 152 62: 386 type=186 (LJ14) 146 153 62: 387 type=188 (LJ14) 146 155 62: 388 type=190 (LJ14) 147 149 62: 389 type=190 (LJ14) 147 150 62: 390 type=190 (LJ14) 147 154 62: 391 type=193 (LJ14) 149 151 62: 392 type=193 (LJ14) 149 152 62: 393 type=193 (LJ14) 149 153 62: 394 type=194 (LJ14) 149 155 62: 395 type=195 (LJ14) 150 155 62: 396 type=196 (LJ14) 151 154 62: 397 type=196 (LJ14) 152 154 62: 398 type=196 (LJ14) 153 154 62: Coulomb-14: 62: nr: 0 62: LJC-14 q: 62: nr: 0 62: LJC Pairs NB: 62: nr: 0 62: LJ (SR): 62: nr: 0 62: Buck.ham (SR): 62: nr: 0 62: LJ: 62: nr: 0 62: B.ham: 62: nr: 0 62: Disper. corr.: 62: nr: 0 62: Coulomb (SR): 62: nr: 0 62: Coul: 62: nr: 0 62: RF excl.: 62: nr: 0 62: Coul. recip.: 62: nr: 0 62: LJ recip.: 62: nr: 0 62: DPD: 62: nr: 0 62: Polarization: 62: nr: 0 62: Water Pol.: 62: nr: 0 62: Thole Pol.: 62: nr: 0 62: Anharm. Pol.: 62: nr: 0 62: Position Rest.: 62: nr: 0 62: Flat-b. P-R.: 62: nr: 0 62: Dis. Rest.: 62: nr: 0 62: D.R.Viol. (nm): 62: nr: 0 62: Orient. Rest.: 62: nr: 0 62: Ori. R. RMSD: 62: nr: 0 62: Angle Rest.: 62: nr: 0 62: Angle Rest. Z: 62: nr: 0 62: Dih. Rest.: 62: nr: 0 62: Dih. Rest. Vi.: 62: nr: 0 62: Constraint: 62: nr: 0 62: Constr. No Co.: 62: nr: 0 62: Settle: 62: nr: 0 62: Virtual site 1: 62: nr: 0 62: Virtual site 2: 62: nr: 0 62: Virt. site 2fd: 62: nr: 0 62: Virtual site 3: 62: nr: 0 62: Virt. site 3fd: 62: nr: 0 62: Vir. site 3fad: 62: nr: 0 62: Vir. site 3out: 62: nr: 0 62: Virt. site 4fd: 62: nr: 0 62: Vir. site 4fdn: 62: nr: 0 62: Virtual site N: 62: nr: 0 62: COM Pull En.: 62: nr: 0 62: Dens. fitting: 62: nr: 0 62: Quantum En.: 62: nr: 0 62: NN Potential: 62: nr: 0 62: Potential: 62: nr: 0 62: Kinetic En.: 62: nr: 0 62: Total Energy: 62: nr: 0 62: Conserved En.: 62: nr: 0 62: Temperature: 62: nr: 0 62: Vir. Temp.: 62: nr: 0 62: Pres. DC: 62: nr: 0 62: Pressure: 62: nr: 0 62: dH/dl constr.: 62: nr: 0 62: dVremain/dl: 62: nr: 0 62: dEkin/dl: 62: nr: 0 62: dVcoul/dl: 62: nr: 0 62: dVvdw/dl: 62: nr: 0 62: dVbonded/dl: 62: nr: 0 62: dVrestraint/dl: 62: nr: 0 62: dVtemp/dl: 62: nr: 0 62: grp[T-Coupling ] nr=1, name=[ rest] 62: grp[Energy Mon. ] nr=1, name=[ rest] 62: grp[Acc. not used] nr=1, name=[ rest] 62: grp[Freeze ] nr=1, name=[ rest] 62: grp[User1 ] nr=1, name=[ rest] 62: grp[User2 ] nr=1, name=[ rest] 62: grp[VCM ] nr=1, name=[ rest] 62: grp[Compressed X] nr=1, name=[ rest] 62: grp[Or. Res. Fit] nr=1, name=[ rest] 62: grp[QMMM ] nr=1, name=[ rest] 62: grpname (11): 62: grpname[0]={name="System"} 62: grpname[1]={name="Protein"} 62: grpname[2]={name="Protein-H"} 62: grpname[3]={name="C-alpha"} 62: grpname[4]={name="Backbone"} 62: grpname[5]={name="MainChain"} 62: grpname[6]={name="MainChain+Cb"} 62: grpname[7]={name="MainChain+H"} 62: grpname[8]={name="SideChain"} 62: grpname[9]={name="SideChain-H"} 62: grpname[10]={name="rest"} 62: groups T-Cou Energ Acc. Freez User1 User2 VCM Compr Or. R QMMM 62: allocated 0 0 0 0 0 0 0 0 0 0 62: groupnr[ *] = 0 0 0 0 0 0 0 0 0 0 62: box (3x3): 62: box[ 0]={ 5.90620e+00, 0.00000e+00, 0.00000e+00} 62: box[ 1]={ 0.00000e+00, 6.84510e+00, 0.00000e+00} 62: box[ 2]={ 0.00000e+00, 0.00000e+00, 3.05170e+00} 62: box_rel (3x3): 62: box_rel[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: box_rel[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: box_rel[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: boxv (3x3): 62: boxv[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: boxv[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: boxv[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: pres_prev (3x3): 62: pres_prev[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: pres_prev[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: pres_prev[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: svir_prev (3x3): 62: svir_prev[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: svir_prev[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: svir_prev[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: fvir_prev (3x3): 62: fvir_prev[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: fvir_prev[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: fvir_prev[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: nosehoover_xi: not available 62: x (156x3): 62: x[ 0]={ 3.53600e+00, 2.23400e+00, -1.19800e+00} 62: x[ 1]={ 3.61200e+00, 2.28800e+00, -1.23600e+00} 62: x[ 2]={ 3.47000e+00, 2.21400e+00, -1.27000e+00} 62: x[ 3]={ 3.49200e+00, 2.28600e+00, -1.12500e+00} 62: x[ 4]={ 3.58900e+00, 2.10700e+00, -1.14300e+00} 62: x[ 5]={ 3.63300e+00, 2.05500e+00, -1.21600e+00} 62: x[ 6]={ 3.68700e+00, 2.14400e+00, -1.03100e+00} 62: x[ 7]={ 3.76300e+00, 2.19500e+00, -1.07000e+00} 62: x[ 8]={ 3.63900e+00, 2.20100e+00, -9.64000e-01} 62: x[ 9]={ 3.74500e+00, 2.02500e+00, -9.56000e-01} 62: x[ 10]={ 3.67600e+00, 1.98900e+00, -8.94000e-01} 62: x[ 11]={ 3.77000e+00, 1.95400e+00, -1.02300e+00} 62: x[ 12]={ 3.86900e+00, 2.06500e+00, -8.77000e-01} 62: x[ 13]={ 3.94500e+00, 2.08300e+00, -9.40000e-01} 62: x[ 14]={ 3.84900e+00, 2.14700e+00, -8.24000e-01} 62: x[ 15]={ 3.90600e+00, 1.95100e+00, -7.84000e-01} 62: x[ 16]={ 3.84100e+00, 1.94600e+00, -7.08000e-01} 62: x[ 17]={ 3.90600e+00, 1.86400e+00, -8.33000e-01} 62: x[ 18]={ 4.04200e+00, 1.97700e+00, -7.30000e-01} 62: x[ 19]={ 4.06900e+00, 1.90300e+00, -6.68000e-01} 62: x[ 20]={ 4.10800e+00, 1.98200e+00, -8.06000e-01} 62: x[ 21]={ 4.04200e+00, 2.06400e+00, -6.80000e-01} 62: x[ 22]={ 3.47400e+00, 2.02600e+00, -1.08400e+00} 62: x[ 23]={ 3.39500e+00, 2.08100e+00, -1.00800e+00} 62: x[ 24]={ 3.47400e+00, 1.89600e+00, -1.10400e+00} 62: x[ 25]={ 3.53600e+00, 1.86000e+00, -1.17400e+00} 62: x[ 26]={ 3.39000e+00, 1.80000e+00, -1.03300e+00} 62: x[ 27]={ 3.31700e+00, 1.85200e+00, -9.90000e-01} 62: x[ 28]={ 3.31400e+00, 1.70300e+00, -1.12300e+00} 62: x[ 29]={ 3.38600e+00, 1.65200e+00, -1.17000e+00} 62: x[ 30]={ 3.22500e+00, 1.60800e+00, -1.04300e+00} 62: x[ 31]={ 3.17700e+00, 1.54700e+00, -1.10600e+00} 62: x[ 32]={ 3.28200e+00, 1.55500e+00, -9.81000e-01} 62: x[ 33]={ 3.15800e+00, 1.66100e+00, -9.91000e-01} 62: x[ 34]={ 3.22900e+00, 1.77100e+00, -1.22900e+00} 62: x[ 35]={ 3.18300e+00, 1.70200e+00, -1.28400e+00} 62: x[ 36]={ 3.16200e+00, 1.83000e+00, -1.18500e+00} 62: x[ 37]={ 3.28800e+00, 1.82700e+00, -1.28800e+00} 62: x[ 38]={ 3.48000e+00, 1.73100e+00, -9.29000e-01} 62: x[ 39]={ 3.57600e+00, 1.66100e+00, -9.66000e-01} 62: x[ 40]={ 3.44900e+00, 1.75500e+00, -8.04000e-01} 62: x[ 41]={ 3.37500e+00, 1.81900e+00, -7.84000e-01} 62: x[ 42]={ 3.51900e+00, 1.69000e+00, -6.92000e-01} 62: x[ 43]={ 3.61500e+00, 1.69700e+00, -7.17000e-01} 62: x[ 44]={ 3.49700e+00, 1.76300e+00, -5.59000e-01} 62: x[ 45]={ 3.40500e+00, 1.80200e+00, -5.58000e-01} 62: x[ 46]={ 3.50600e+00, 1.69800e+00, -4.84000e-01} 62: x[ 47]={ 3.59400e+00, 1.87400e+00, -5.38000e-01} 62: x[ 48]={ 3.56700e+00, 2.00500e+00, -5.80000e-01} 62: x[ 49]={ 3.48100e+00, 2.02500e+00, -6.27000e-01} 62: x[ 50]={ 3.70000e+00, 1.85600e+00, -4.47000e-01} 62: x[ 51]={ 3.71300e+00, 1.76600e+00, -4.05000e-01} 62: x[ 52]={ 3.65800e+00, 2.10800e+00, -5.57000e-01} 62: x[ 53]={ 3.64800e+00, 2.19500e+00, -6.04000e-01} 62: x[ 54]={ 3.78700e+00, 1.95900e+00, -4.16000e-01} 62: x[ 55]={ 3.86600e+00, 1.94200e+00, -3.57000e-01} 62: x[ 56]={ 3.76400e+00, 2.08700e+00, -4.67000e-01} 62: x[ 57]={ 3.82200e+00, 2.16400e+00, -4.39000e-01} 62: x[ 58]={ 3.47400e+00, 1.54400e+00, -6.77000e-01} 62: x[ 59]={ 3.35200e+00, 1.51600e+00, -6.86000e-01} 62: x[ 60]={ 3.57200e+00, 1.46400e+00, -6.33000e-01} 62: x[ 61]={ 3.66700e+00, 1.49500e+00, -6.32000e-01} 62: x[ 62]={ 3.53700e+00, 1.32800e+00, -5.87000e-01} 62: x[ 63]={ 3.46200e+00, 1.29200e+00, -6.43000e-01} 62: x[ 64]={ 3.61600e+00, 1.26800e+00, -5.94000e-01} 62: x[ 65]={ 3.49200e+00, 1.34200e+00, -4.42000e-01} 62: x[ 66]={ 3.53000e+00, 1.44000e+00, -3.78000e-01} 62: x[ 67]={ 3.40500e+00, 1.25400e+00, -3.97000e-01} 62: x[ 68]={ 3.37100e+00, 1.18400e+00, -4.60000e-01} 62: x[ 69]={ 3.35600e+00, 1.25400e+00, -2.59000e-01} 62: x[ 70]={ 3.29800e+00, 1.33400e+00, -2.52000e-01} 62: x[ 71]={ 3.27600e+00, 1.12600e+00, -2.33000e-01} 62: x[ 72]={ 3.20000e+00, 1.12200e+00, -2.97000e-01} 62: x[ 73]={ 3.33600e+00, 1.04700e+00, -2.47000e-01} 62: x[ 74]={ 3.22100e+00, 1.12000e+00, -9.20000e-02} 62: x[ 75]={ 3.29700e+00, 1.11700e+00, -2.70000e-02} 62: x[ 76]={ 3.16500e+00, 1.20100e+00, -7.50000e-02} 62: x[ 77]={ 3.13800e+00, 1.00000e+00, -7.20000e-02} 62: x[ 78]={ 3.10400e+00, 9.99000e-01, 2.20000e-02} 62: x[ 79]={ 3.06000e+00, 1.00500e+00, -1.35000e-01} 62: x[ 80]={ 3.20600e+00, 8.75000e-01, -9.60000e-02} 62: x[ 81]={ 3.20200e+00, 8.40000e-01, -1.89000e-01} 62: x[ 82]={ 3.27300e+00, 8.01000e-01, -1.00000e-02} 62: x[ 83]={ 3.28400e+00, 8.33000e-01, 1.19000e-01} 62: x[ 84]={ 3.23900e+00, 9.16000e-01, 1.53000e-01} 62: x[ 85]={ 3.33600e+00, 7.75000e-01, 1.81000e-01} 62: x[ 86]={ 3.32500e+00, 6.84000e-01, -5.30000e-02} 62: x[ 87]={ 3.31100e+00, 6.55000e-01, -1.47000e-01} 62: x[ 88]={ 3.37600e+00, 6.26000e-01, 1.00000e-02} 62: x[ 89]={ 3.46700e+00, 1.27300e+00, -1.56000e-01} 62: x[ 90]={ 3.46700e+00, 1.36500e+00, -7.00000e-02} 62: x[ 91]={ 3.56700e+00, 1.18500e+00, -1.61000e-01} 62: x[ 92]={ 3.56700e+00, 1.11600e+00, -2.33000e-01} 62: x[ 93]={ 3.67800e+00, 1.18700e+00, -6.50000e-02} 62: x[ 94]={ 3.63100e+00, 1.20200e+00, 2.20000e-02} 62: x[ 95]={ 3.74900e+00, 1.05300e+00, -6.20000e-02} 62: x[ 96]={ 3.77000e+00, 1.03400e+00, -1.58000e-01} 62: x[ 97]={ 3.83400e+00, 1.07200e+00, -1.30000e-02} 62: x[ 98]={ 3.65400e+00, 9.20000e-01, 1.40000e-02} 62: x[ 99]={ 3.70750e+00, 8.35500e-01, 1.20000e-02} 62: x[ 100]={ 3.77500e+00, 1.30500e+00, -7.80000e-02} 62: x[ 101]={ 3.81500e+00, 1.36100e+00, 2.60000e-02} 62: x[ 102]={ 3.78600e+00, 1.34800e+00, -2.02000e-01} 62: x[ 103]={ 3.74000e+00, 1.30000e+00, -2.76000e-01} 62: x[ 104]={ 3.86800e+00, 1.46900e+00, -2.31000e-01} 62: x[ 105]={ 3.96000e+00, 1.45500e+00, -1.93000e-01} 62: x[ 106]={ 3.87800e+00, 1.48500e+00, -3.82000e-01} 62: x[ 107]={ 3.92300e+00, 1.40200e+00, -4.17000e-01} 62: x[ 108]={ 3.78500e+00, 1.48900e+00, -4.17000e-01} 62: x[ 109]={ 3.95400e+00, 1.60500e+00, -4.38000e-01} 62: x[ 110]={ 3.91300e+00, 1.68700e+00, -3.99000e-01} 62: x[ 111]={ 4.04900e+00, 1.59800e+00, -4.07000e-01} 62: x[ 112]={ 3.95800e+00, 1.62400e+00, -5.87000e-01} 62: x[ 113]={ 3.86700e+00, 1.56400e+00, -6.49000e-01} 62: x[ 114]={ 4.04200e+00, 1.69500e+00, -6.38000e-01} 62: x[ 115]={ 3.80500e+00, 1.59300e+00, -1.66000e-01} 62: x[ 116]={ 3.87400e+00, 1.67300e+00, -1.01000e-01} 62: x[ 117]={ 3.67400e+00, 1.60500e+00, -1.82000e-01} 62: x[ 118]={ 3.62600e+00, 1.53500e+00, -2.35000e-01} 62: x[ 119]={ 3.59600e+00, 1.71600e+00, -1.25000e-01} 62: x[ 120]={ 3.64000e+00, 1.80100e+00, -1.56000e-01} 62: x[ 121]={ 3.45300e+00, 1.71700e+00, -1.81000e-01} 62: x[ 122]={ 3.45700e+00, 1.72200e+00, -2.81000e-01} 62: x[ 123]={ 3.40600e+00, 1.63300e+00, -1.53000e-01} 62: x[ 124]={ 3.37200e+00, 1.83500e+00, -1.31000e-01} 62: x[ 125]={ 3.37800e+00, 1.84200e+00, -3.10000e-02} 62: x[ 126]={ 3.43000e+00, 1.96600e+00, -1.84000e-01} 62: x[ 127]={ 3.37600e+00, 2.04300e+00, -1.50000e-01} 62: x[ 128]={ 3.52400e+00, 1.97500e+00, -1.53000e-01} 62: x[ 129]={ 3.42700e+00, 1.96500e+00, -2.84000e-01} 62: x[ 130]={ 3.22500e+00, 1.81400e+00, -1.60000e-01} 62: x[ 131]={ 3.17200e+00, 1.89300e+00, -1.26000e-01} 62: x[ 132]={ 3.21100e+00, 1.80500e+00, -2.58000e-01} 62: x[ 133]={ 3.19300e+00, 1.73100e+00, -1.14000e-01} 62: x[ 134]={ 3.60500e+00, 1.71300e+00, 2.70000e-02} 62: x[ 135]={ 3.61600e+00, 1.81700e+00, 9.20000e-02} 62: x[ 136]={ 3.57500e+00, 1.59800e+00, 8.30000e-02} 62: x[ 137]={ 3.54600e+00, 1.52200e+00, 2.40000e-02} 62: x[ 138]={ 3.58400e+00, 1.57600e+00, 2.28000e-01} 62: x[ 139]={ 3.50800e+00, 1.62600e+00, 2.69000e-01} 62: x[ 140]={ 3.56600e+00, 1.42900e+00, 2.62000e-01} 62: x[ 141]={ 3.57200e+00, 1.41600e+00, 3.61000e-01} 62: x[ 142]={ 3.47600e+00, 1.39800e+00, 2.30000e-01} 62: x[ 143]={ 3.63700e+00, 1.37500e+00, 2.18000e-01} 62: x[ 144]={ 3.71400e+00, 1.63100e+00, 2.84000e-01} 62: x[ 145]={ 3.71500e+00, 1.69800e+00, 3.90000e-01} 62: x[ 146]={ 3.82700e+00, 1.59800e+00, 2.20000e-01} 62: x[ 147]={ 3.82000e+00, 1.53900e+00, 1.40000e-01} 62: x[ 148]={ 3.96100e+00, 1.64300e+00, 2.62000e-01} 62: x[ 149]={ 3.96900e+00, 1.61900e+00, 3.58000e-01} 62: x[ 150]={ 4.07100e+00, 1.57100e+00, 1.84000e-01} 62: x[ 151]={ 4.16000e+00, 1.60300e+00, 2.15000e-01} 62: x[ 152]={ 4.06400e+00, 1.47200e+00, 2.01000e-01} 62: x[ 153]={ 4.06000e+00, 1.58900e+00, 8.60000e-02} 62: x[ 154]={ 3.97400e+00, 1.79400e+00, 2.46000e-01} 62: x[ 155]={ 4.01900e+00, 1.85000e+00, 3.47000e-01} 62: v (156x3): 62: v[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 3]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 4]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 5]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 6]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 7]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 8]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 9]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 10]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 11]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 12]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 13]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 14]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 15]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 16]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 17]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 18]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 19]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 20]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 21]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 22]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 23]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 24]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 25]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 26]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 27]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 28]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 29]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 30]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 31]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 32]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 33]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 34]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 35]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 36]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 37]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 38]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 39]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 40]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 41]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 42]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 43]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 44]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 45]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 46]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 47]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 48]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 49]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 50]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 51]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 52]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 53]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 54]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 55]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 56]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 57]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 58]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 59]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 60]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 61]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 62]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 63]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 64]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 65]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 66]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 67]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 68]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 69]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 70]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 71]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 72]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 73]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 74]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 75]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 76]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 77]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 78]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 79]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 80]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 81]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 82]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 83]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 84]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 85]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 86]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 87]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 88]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 89]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 90]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 91]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 92]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 93]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 94]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 95]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 96]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 97]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 98]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 99]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 100]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 101]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 102]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 103]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 104]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 105]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 106]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 107]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 108]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 109]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 110]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 111]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 112]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 113]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 114]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 115]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 116]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 117]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 118]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 119]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 120]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 121]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 122]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 123]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 124]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 125]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 126]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 127]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 128]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 129]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 130]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 131]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 132]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 133]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 134]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 135]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 136]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 137]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 138]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 139]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 140]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 141]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 142]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 143]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 144]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 145]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 146]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 147]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 148]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 149]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 150]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 151]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 152]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 153]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 154]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: v[ 155]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 62: Group statistics 62: T-Coupling : 156 (total 156 atoms) 62: Energy Mon. : 156 (total 156 atoms) 62: Acc. not used: 156 (total 156 atoms) 62: Freeze : 156 (total 156 atoms) 62: User1 : 156 (total 156 atoms) 62: User2 : 156 (total 156 atoms) 62: VCM : 156 (total 156 atoms) 62: Compressed X: 156 (total 156 atoms) 62: Or. Res. Fit: 156 (total 156 atoms) 62: QMMM : 156 (total 156 atoms) 62: [ OK ] DumpTest.WorksWithTpr (6 ms) 62: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: [ OK ] DumpTest.WorksWithTprAndMdpWriting (2 ms) 62: [----------] 2 tests from DumpTest (8 ms total) 62: 62: [----------] 3 tests from HelpwritingTest 62: [ RUN ] HelpwritingTest.ConvertTprWritesHelp 62: [ OK ] HelpwritingTest.ConvertTprWritesHelp (0 ms) 62: [ RUN ] HelpwritingTest.DumpWritesHelp 62: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) 62: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp 62: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) 62: [----------] 3 tests from HelpwritingTest (1 ms total) 62: 62: [----------] 7 tests from GmxMakeNdx 62: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups 62: 62: Reading structure file 62: Going to read 0 old index file(s) 62: Analysing residue names: 62: There are: 16 Protein residues 62: Analysing Protein... 62: 62: 0 System : 256 atoms 62: 1 Protein : 256 atoms 62: 2 Protein-H : 139 atoms 62: 3 C-alpha : 16 atoms 62: 4 Backbone : 48 atoms 62: 5 MainChain : 63 atoms 62: 6 MainChain+Cb : 78 atoms 62: 7 MainChain+H : 81 atoms 62: 8 SideChain : 175 atoms 62: 9 SideChain-H : 76 atoms 62: 62: nr : group '!': not 'name' nr name 'splitch' nr Enter: list groups 62: 'a': atom '&': and 'del' nr 'splitres' nr 'l': list residues 62: 't': atom type '|': or 'keep' nr 'splitat' nr 'h': help 62: 'r': residue 'res' nr 'chain' char 62: "name": group 'case': case sensitive 'q': save and quit 62: 'ri': residue index 62: 62: > 62: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (3 ms) 62: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 62: Going to read 1 old index file(s) 62: Deducing 22 atoms in the system from indices in the index file 62: 62: 0 System : 22 atoms 62: 1 Protein : 22 atoms 62: 2 Protein-H : 10 atoms 62: 3 C-alpha : 1 atoms 62: 4 Backbone : 5 atoms 62: 5 MainChain : 7 atoms 62: 6 MainChain+Cb : 8 atoms 62: 7 MainChain+H : 9 atoms 62: 8 SideChain : 13 atoms 62: 9 SideChain-H : 3 atoms 62: 10 CA : 1 atoms 62: 11 C_&_r_1 : 1 atoms 62: 12 C_&_r_2 : 1 atoms 62: 13 N_&_r_2 : 1 atoms 62: 14 N_&_r_3 : 1 atoms 62: 62: nr : group '!': not 'name' nr name 'splitch' nr Enter: list groups 62: 'a': atom '&': and 'del' nr 'splitres' nr 'l': list residues 62: 't': atom type '|': or 'keep' nr 'splitat' nr 'h': help 62: 'r': residue 'res' nr 'chain' char 62: "name": group 'case': case sensitive 'q': save and quit 62: 'ri': residue index 62: 62: > 62: Copied index group 1 'Protein' 62: Copied index group 2 'Protein-H' 62: Merged two groups with OR: 22 10 -> 22 62: 62: > 62: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) 62: [ RUN ] GmxMakeNdx.HandlesNotProtein 62: Going to read 1 old index file(s) 62: Deducing 6 atoms in the system from indices in the index file 62: 62: 0 System : 6 atoms 62: 62: nr : group '!': not 'name' nr name 'splitch' nr Enter: list groups 62: 'a': atom '&': and 'del' nr 'splitres' nr 'l': list residues 62: 't': atom type '|': or 'keep' nr 'splitat' nr 'h': help 62: 'r': residue 'res' nr 'chain' char 62: "name": group 'case': case sensitive 'q': save and quit 62: 'ri': residue index 62: 62: > 62: [ OK ] GmxMakeNdx.HandlesNotProtein (1 ms) 62: [ RUN ] GmxMakeNdx.HandlesEmptyIndexResult 62: Going to read 1 old index file(s) 62: Deducing 22 atoms in the system from indices in the index file 62: 62: 0 System : 22 atoms 62: 1 Protein : 22 atoms 62: 2 Protein-H : 10 atoms 62: 3 C-alpha : 1 atoms 62: 4 Backbone : 5 atoms 62: 5 MainChain : 7 atoms 62: 6 MainChain+Cb : 8 atoms 62: 7 MainChain+H : 9 atoms 62: 8 SideChain : 13 atoms 62: 9 SideChain-H : 3 atoms 62: 10 CA : 1 atoms 62: 11 C_&_r_1 : 1 atoms 62: 12 C_&_r_2 : 1 atoms 62: 13 N_&_r_2 : 1 atoms 62: 14 N_&_r_3 : 1 atoms 62: 62: nr : group '!': not 'name' nr name 'splitch' nr Enter: list groups 62: 'a': atom '&': and 'del' nr 'splitres' nr 'l': list residues 62: 't': atom type '|': or 'keep' nr 'splitat' nr 'h': help 62: 'r': residue 'res' nr 'chain' char 62: "name": group 'case': case sensitive 'q': save and quit 62: 'ri': residue index 62: 62: > 62: Copied index group 4 'Backbone' 62: Copied index group 8 'SideChain' 62: Merged two groups with AND: 5 13 -> 0 62: Group is empty 62: 62: > 62: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (0 ms) 62: [ RUN ] GmxMakeNdx.HandlesEmptyIndexFile 62: Going to read 1 old index file(s) 62: Deducing 6 atoms in the system from indices in the index file 62: 62: 0 System : 6 atoms 62: 62: nr : group '!': not 'name' nr name 'splitch' nr Enter: list groups 62: 'a': atom '&': and 'del' nr 'splitres' nr 'l': list residues 62: 't': atom type '|': or 'keep' nr 'splitat' nr 'h': help 62: 'r': residue 'res' nr 'chain' char 62: "name": group 'case': case sensitive 'q': save and quit 62: 'ri': residue index 62: 62: > 62: Removed group 0 'System' 62: 62: > 62: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (0 ms) 62: [ RUN ] GmxMakeNdx.Splitres 62: 62: Reading structure file 62: Going to read 0 old index file(s) 62: Analysing residue names: 62: There are: 2 Water residues 62: 62: 0 System : 6 atoms 62: 1 Water : 6 atoms 62: 2 SOL : 6 atoms 62: 62: nr : group '!': not 'name' nr name 'splitch' nr Enter: list groups 62: 'a': atom '&': and 'del' nr 'splitres' nr 'l': list residues 62: 't': atom type '|': or 'keep' nr 'splitat' nr 'h': help 62: 'r': residue 'res' nr 'chain' char 62: "name": group 'case': case sensitive 'q': save and quit 62: 'ri': residue index 62: 62: > 62: Splitting group 1 'Water' into residues 62: 62: > 62: [ OK ] GmxMakeNdx.Splitres (0 ms) 62: [ RUN ] GmxMakeNdx.Splitat 62: 62: Reading structure file 62: Going to read 0 old index file(s) 62: Analysing residue names: 62: There are: 2 Water residues 62: 62: 0 System : 6 atoms 62: 1 Water : 6 atoms 62: 2 SOL : 6 atoms 62: 62: nr : group '!': not 'name' nr name 'splitch' nr Enter: list groups 62: 'a': atom '&': and 'del' nr 'splitres' nr 'l': list residues 62: 't': atom type '|': or 'keep' nr 'splitat' nr 'h': help 62: 'r': residue 'res' nr 'chain' char 62: "name": group 'case': case sensitive 'q': save and quit 62: 'ri': residue index 62: 62: > 62: Splitting group 1 'Water' into atoms 62: 62: > 62: [ OK ] GmxMakeNdx.Splitat (1 ms) 62: [----------] 7 tests from GmxMakeNdx (9 ms total) 62: 62: [----------] 4 tests from ReportMethodsTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file lysozyme.top, line 1465]: 62: System has non-zero total charge: 2.000000 62: Total charge should normally be an integer. See 62: https://manual.gromacs.org/current/user-guide/floating-point.html 62: for discussion on how close it should be to an integer. 62: 62: 62: 62: Number of degrees of freedom in T-Coupling group rest is 465.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.mdp]: 62: NVE simulation with an initial temperature of zero: will use a Verlet 62: buffer of 10%. Check your energy drift! 62: 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 4 NOTEs 62: Setting the LD random seed to -1141649617 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: 62: Generated 330891 of the 330891 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 62: 62: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 62: Analysing residue names: 62: There are: 10 Protein residues 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data 62: [ RUN ] ReportMethodsTest.WritesCorrectHeadersFormated 62: [ OK ] ReportMethodsTest.WritesCorrectHeadersFormated (0 ms) 62: [ RUN ] ReportMethodsTest.WritesCorrectHeadersUnformatted 62: [ OK ] ReportMethodsTest.WritesCorrectHeadersUnformatted (0 ms) 62: [ RUN ] ReportMethodsTest.WritesCorrectInformation 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: [ OK ] ReportMethodsTest.WritesCorrectInformation (4 ms) 62: [ RUN ] ReportMethodsTest.ToolEndToEndTest 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: section: Methods 62: subsection: Simulation system 62: A system of 1 molecules (156 atoms) was simulated. 62: 62: subsection: Simulation settings 62: A total of 0 ns were simulated with a time step of 1 fs. 62: Neighbor searching was performed every 10 steps. 62: The Cut-off algorithm was used for electrostatic interactions. 62: with a cut-off of 1 nm. 62: A single cut-off of 1.1 nm was used for Van der Waals interactions. 62: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) 62: [----------] 4 tests from ReportMethodsTest (4 ms total) 62: 62: [----------] 4 tests from ConvertTprTest 62: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_lysozyme.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file lysozyme.top, line 1465]: 62: System has non-zero total charge: 2.000000 62: Total charge should normally be an integer. See 62: https://manual.gromacs.org/current/user-guide/floating-point.html 62: for discussion on how close it should be to an integer. 62: 62: 62: 62: Number of degrees of freedom in T-Coupling group rest is 465.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_lysozyme.mdp]: 62: NVE simulation with an initial temperature of zero: will use a Verlet 62: buffer of 10%. Check your energy drift! 62: 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_lysozyme.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Setting the LD random seed to -4359202 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: 62: Generated 330891 of the 330891 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 62: 62: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 62: Analysing residue names: 62: There are: 10 Protein residues 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data 62: Input file: 62: Run start step 0 62: Run start time 0 ps 62: Step to be made during run 0 62: Runtime for the run 0 ps 62: Run end step 0 62: Run end time 0 ps 62: 62: Extending remaining runtime by 100 ps 62: 62: Output file: 62: Run start step 0 62: Run start time 0 ps 62: Step to be made during run 100000 62: Runtime for the run 100 ps 62: Run end step 100000 62: Run end time 100 ps 62: 62: Input file: 62: Run start step 0 62: Run start time 0 ps 62: Step to be made during run 100000 62: Runtime for the run 100 ps 62: Run end step 100000 62: Run end time 100 ps 62: 62: Extending remaining runtime by 100 ps 62: 62: Output file: 62: Run start step 0 62: Run start time 0 ps 62: Step to be made during run 200000 62: Runtime for the run 200 ps 62: Run end step 200000 62: Run end time 200 ps 62: 62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (308 ms) 62: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file lysozyme.top, line 1465]: 62: System has non-zero total charge: 2.000000 62: Total charge should normally be an integer. See 62: https://manual.gromacs.org/current/user-guide/floating-point.html 62: for discussion on how close it should be to an integer. 62: 62: 62: 62: Number of degrees of freedom in T-Coupling group rest is 465.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: 62: NVE simulation with an initial temperature of zero: will use a Verlet 62: buffer of 10%. Check your energy drift! 62: 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Setting the LD random seed to 2147153847 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: 62: Generated 330891 of the 330891 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 62: 62: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 62: Analysing residue names: 62: There are: 10 Protein residues 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data 62: Input file: 62: Run start step 0 62: Run start time 0 ps 62: Step to be made during run 0 62: Runtime for the run 0 ps 62: Run end step 0 62: Run end time 0 ps 62: 62: Extending remaining runtime to 100 ps 62: 62: Output file: 62: Run start step 0 62: Run start time 0 ps 62: Step to be made during run 100000 62: Runtime for the run 100 ps 62: Run end step 100000 62: Run end time 100 ps 62: 62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (308 ms) 62: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file lysozyme.top, line 1465]: 62: System has non-zero total charge: 2.000000 62: Total charge should normally be an integer. See 62: https://manual.gromacs.org/current/user-guide/floating-point.html 62: for discussion on how close it should be to an integer. 62: 62: 62: 62: Number of degrees of freedom in T-Coupling group rest is 465.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: 62: NVE simulation with an initial temperature of zero: will use a Verlet 62: buffer of 10%. Check your energy drift! 62: 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Setting nsteps to 102 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Setting the LD random seed to -1108433409 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: 62: Generated 330891 of the 330891 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 62: 62: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 62: Analysing residue names: 62: There are: 10 Protein residues 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data 62: Input file: 62: Run start step 0 62: Run start time 0 ps 62: Step to be made during run 0 62: Runtime for the run 0 ps 62: Run end step 0 62: Run end time 0 ps 62: 62: 62: Output file: 62: Run start step 0 62: Run start time 0 ps 62: Step to be made during run 102 62: Runtime for the run 0.102 ps 62: Run end step 102 62: Run end time 0.102 ps 62: 62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (312 ms) 62: [ RUN ] ConvertTprTest.generateVelocitiesTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file lysozyme.top, line 1465]: 62: System has non-zero total charge: 2.000000 62: Total charge should normally be an integer. See 62: https://manual.gromacs.org/current/user-guide/floating-point.html 62: for discussion on how close it should be to an integer. 62: 62: 62: 62: Number of degrees of freedom in T-Coupling group rest is 465.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: 62: NVE simulation with an initial temperature of zero: will use a Verlet 62: buffer of 10%. Check your energy drift! 62: 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Setting the LD random seed to -1073938694 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: 62: Generated 330891 of the 330891 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 62: 62: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 62: Analysing residue names: 62: There are: 10 Protein residues 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data 62: [ OK ] ConvertTprTest.generateVelocitiesTest (308 ms) 62: [----------] 4 tests from ConvertTprTest (1238 ms total) 62: 62: [----------] 1 test from ConvertTprNoVelocityTest 62: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file lysozyme.top, line 1465]: 62: System has non-zero total charge: 2.000000 62: Total charge should normally be an integer. See 62: https://manual.gromacs.org/current/user-guide/floating-point.html 62: for discussion on how close it should be to an integer. 62: 62: 62: 62: 62: NOTE 3 [file lysozyme.top, line 1465]: 62: Zero-step energy minimization will alter the coordinates before 62: calculating the energy. If you just want the energy of a single point, 62: try zero-step MD (with unconstrained_start = yes). To do multiple 62: single-point energy evaluations of different configurations of the same 62: topology, use mdrun -rerun. 62: 62: Number of degrees of freedom in T-Coupling group rest is 465.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Setting the LD random seed to -538052673 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: 62: Generated 330891 of the 330891 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 62: Analysing residue names: 62: There are: 10 Protein residues 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data 62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (315 ms) 62: [----------] 1 test from ConvertTprNoVelocityTest (315 ms total) 62: 62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: trr version: GMX_trn_file (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (1 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 62: Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng (1 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 62: Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 62: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 62: Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 62: Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (1 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 62: Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 62: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 62: Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements 62: Group 1 (FirstWaterMolecule) has 3 elements 62: Group 2 (SecondWaterMolecule) has 3 elements 62: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 62: -> frame 1 time 1.000 62: Last written: frame 1 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) 62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (11 ms total) 62: 62: [----------] 30 tests from Works/TrjconvDumpTest 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 62: Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 62: Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 62: Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 62: Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 62: Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_30 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_30 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 62: Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 62: Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 62: Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 62: Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 62: Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 62: Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 62: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 62: Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 62: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 62: Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 62: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 62: Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 62: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 62: Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 62: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 62: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 62: Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_999999_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 0 ps 62: -> frame 0 time 0.000 62: Last written: frame 0 time 0.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 62: 62: Dumping frame at t= 1 ps 62: -> frame 0 time 1.000 62: Last written: frame 0 time 1.000 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) 62: [----------] 30 tests from Works/TrjconvDumpTest (21 ms total) 62: 62: [----------] Global test environment tear-down 62: [==========] 63 tests from 8 test suites ran. (2238 ms total) 62: [ PASSED ] 63 tests. 62/92 Test #62: ToolUnitTests ............................. Passed 2.25 sec test 63 Start 63: ToolWithLeaksUnitTests 63: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/tool-test-with-leaks "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/ToolWithLeaksUnitTests.xml" 63: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests 63: Test timeout computed to be: 1920 63: [==========] Running 2 tests from 2 test suites. 63: [----------] Global test environment set-up. 63: [----------] 1 test from ConvertTprTest 63: [ RUN ] ConvertTprTest.selectIndexTest 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_lysozyme.mdp]: 63: For a correct single-point energy evaluation with nsteps = 0, use 63: continuation = yes to avoid constraining the input coordinates. 63: 63: Generating 1-4 interactions: fudge = 0.5 63: 63: NOTE 2 [file lysozyme.top, line 1465]: 63: System has non-zero total charge: 2.000000 63: Total charge should normally be an integer. See 63: https://manual.gromacs.org/current/user-guide/floating-point.html 63: for discussion on how close it should be to an integer. 63: 63: 63: 63: Number of degrees of freedom in T-Coupling group rest is 465.00 63: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 63: 63: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_lysozyme.mdp]: 63: NVE simulation with an initial temperature of zero: will use a Verlet 63: buffer of 10%. Check your energy drift! 63: 63: 63: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_lysozyme.mdp]: 63: You are using a plain Coulomb cut-off, which might produce artifacts. 63: You might want to consider using PME electrostatics. 63: 63: 63: 63: There were 4 NOTEs 63: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 63: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 63: Group 0 ( System) has 156 elements 63: Group 1 ( Protein) has 156 elements 63: Group 2 ( Protein-H) has 75 elements 63: Group 3 ( C-alpha) has 10 elements 63: Group 4 ( Backbone) has 30 elements 63: Group 5 ( MainChain) has 40 elements 63: Group 6 ( MainChain+Cb) has 49 elements 63: Group 7 ( MainChain+H) has 52 elements 63: Group 8 ( SideChain) has 104 elements 63: Group 9 ( SideChain-H) has 35 elements 63: Select a group: Will write subset Protein-H of original tpx containing 75 atoms 63: Reduced ilist BONDS from 156 to 75 entries 63: Reduced ilist ANGLES from 281 to 98 entries 63: Reduced ilist PDIHS from 29 to 12 entries 63: Reduced ilist RBDIHS from 313 to 89 entries 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 63: Setting the LD random seed to -25165858 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: 63: Generated 330891 of the 330891 1-4 parameter combinations 63: 63: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 63: 63: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 63: Analysing residue names: 63: There are: 10 Protein residues 63: Analysing Protein... 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' 63: [ OK ] ConvertTprTest.selectIndexTest (459 ms) 63: [----------] 1 test from ConvertTprTest (459 ms total) 63: 63: [----------] 1 test from ConvertTprNoVelocityTest 63: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_lysozyme.mdp]: 63: For a correct single-point energy evaluation with nsteps = 0, use 63: continuation = yes to avoid constraining the input coordinates. 63: 63: Generating 1-4 interactions: fudge = 0.5 63: 63: NOTE 2 [file lysozyme.top, line 1465]: 63: System has non-zero total charge: 2.000000 63: Total charge should normally be an integer. See 63: https://manual.gromacs.org/current/user-guide/floating-point.html 63: for discussion on how close it should be to an integer. 63: 63: 63: 63: 63: NOTE 3 [file lysozyme.top, line 1465]: 63: Zero-step energy minimization will alter the coordinates before 63: calculating the energy. If you just want the energy of a single point, 63: try zero-step MD (with unconstrained_start = yes). To do multiple 63: single-point energy evaluations of different configurations of the same 63: topology, use mdrun -rerun. 63: 63: Number of degrees of freedom in T-Coupling group rest is 465.00 63: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 63: 63: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_lysozyme.mdp]: 63: You are using a plain Coulomb cut-off, which might produce artifacts. 63: You might want to consider using PME electrostatics. 63: 63: 63: 63: There were 4 NOTEs 63: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 63: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 63: Group 0 ( System) has 156 elements 63: Group 1 ( Protein) has 156 elements 63: Group 2 ( Protein-H) has 75 elements 63: Group 3 ( C-alpha) has 10 elements 63: Group 4 ( Backbone) has 30 elements 63: Group 5 ( MainChain) has 40 elements 63: Group 6 ( MainChain+Cb) has 49 elements 63: Group 7 ( MainChain+H) has 52 elements 63: Group 8 ( SideChain) has 104 elements 63: Group 9 ( SideChain-H) has 35 elements 63: Select a group: Will write subset Protein-H of original tpx containing 75 atoms 63: Reduced ilist BONDS from 156 to 75 entries 63: Reduced ilist ANGLES from 281 to 98 entries 63: Reduced ilist PDIHS from 29 to 12 entries 63: Reduced ilist RBDIHS from 313 to 89 entries 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 63: Setting the LD random seed to -2831699 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: 63: Generated 330891 of the 330891 1-4 parameter combinations 63: 63: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 63: Analysing residue names: 63: There are: 10 Protein residues 63: Analysing Protein... 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' 63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (431 ms) 63: [----------] 1 test from ConvertTprNoVelocityTest (431 ms total) 63: 63: [----------] Global test environment tear-down 63: [==========] 2 tests from 2 test suites ran. (891 ms total) 63: [ PASSED ] 2 tests. 63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.91 sec test 64 Start 64: FileIOTests 64: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/fileio-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/FileIOTests.xml" 64: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests 64: Test timeout computed to be: 30 64: [==========] Running 421 tests from 17 test suites. 64: [----------] Global test environment set-up. 64: [----------] 4 tests from Checkpoint 64: [ RUN ] Checkpoint.ReadingThrowsWhenValueNotPresent 64: [ OK ] Checkpoint.ReadingThrowsWhenValueNotPresent (0 ms) 64: [ RUN ] Checkpoint.ReadingDoesNotThrowWhenValuePresent 64: [ OK ] Checkpoint.ReadingDoesNotThrowWhenValuePresent (0 ms) 64: [ RUN ] Checkpoint.KvtRoundTripInt64 64: [ OK ] Checkpoint.KvtRoundTripInt64 (0 ms) 64: [ RUN ] Checkpoint.KvtRoundTripReal 64: [ OK ] Checkpoint.KvtRoundTripReal (0 ms) 64: [----------] 4 tests from Checkpoint (0 ms total) 64: 64: [----------] 1 test from StructureIOTest 64: [ RUN ] StructureIOTest.ReadTpsConfRetainsChainids 64: [ OK ] StructureIOTest.ReadTpsConfRetainsChainids (0 ms) 64: [----------] 1 test from StructureIOTest (0 ms total) 64: 64: [----------] 2 tests from FileMD5Test 64: [ RUN ] FileMD5Test.CanComputeMD5 64: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) 64: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 64: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) 64: [----------] 2 tests from FileMD5Test (1 ms total) 64: 64: [----------] 4 tests from FileTypeTest 64: [ RUN ] FileTypeTest.CorrectValueForEmptyString 64: [ OK ] FileTypeTest.CorrectValueForEmptyString (0 ms) 64: [ RUN ] FileTypeTest.CorrectValueForNoExtension 64: [ OK ] FileTypeTest.CorrectValueForNoExtension (0 ms) 64: [ RUN ] FileTypeTest.CorrectValueForEmptyExtension 64: [ OK ] FileTypeTest.CorrectValueForEmptyExtension (0 ms) 64: [ RUN ] FileTypeTest.CorrectValueForLongExtensionWithStrangeCharacters 64: [ OK ] FileTypeTest.CorrectValueForLongExtensionWithStrangeCharacters (0 ms) 64: [----------] 4 tests from FileTypeTest (0 ms total) 64: 64: [----------] 4 tests from ColorMapTest 64: [ RUN ] ColorMapTest.CanReadFromFile 64: [ OK ] ColorMapTest.CanReadFromFile (0 ms) 64: [ RUN ] ColorMapTest.CanWriteToFile 64: [ OK ] ColorMapTest.CanWriteToFile (0 ms) 64: [ RUN ] ColorMapTest.RoundTrip 64: [ OK ] ColorMapTest.RoundTrip (0 ms) 64: [ RUN ] ColorMapTest.SearchWorks 64: [ OK ] ColorMapTest.SearchWorks (0 ms) 64: [----------] 4 tests from ColorMapTest (0 ms total) 64: 64: [----------] 4 tests from MatioTest 64: [ RUN ] MatioTest.CanWriteToFile 64: 33% 66%100%[ OK ] MatioTest.CanWriteToFile (0 ms) 64: [ RUN ] MatioTest.CanConvertToExistingRealMatrix 64: Converted a 4x3 matrix with 4 levels to reals 64: [ OK ] MatioTest.CanConvertToExistingRealMatrix (0 ms) 64: [ RUN ] MatioTest.CanConvertToNewRealMatrix 64: Converted a 4x3 matrix with 4 levels to reals 64: [ OK ] MatioTest.CanConvertToNewRealMatrix (0 ms) 64: [ RUN ] MatioTest.CanReadSingleMatrixAfterWriting 64: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (1 ms) 64: [----------] 4 tests from MatioTest (2 ms total) 64: 64: [----------] 3 tests from MrcSerializer 64: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet 64: [ OK ] MrcSerializer.DefaultHeaderValuesAreSet (0 ms) 64: [ RUN ] MrcSerializer.DefaultHeaderHasRightSerialSize 64: [ OK ] MrcSerializer.DefaultHeaderHasRightSerialSize (0 ms) 64: [ RUN ] MrcSerializer.DefaultHeaderIdenticalAfterRoundTrip 64: [ OK ] MrcSerializer.DefaultHeaderIdenticalAfterRoundTrip (0 ms) 64: [----------] 3 tests from MrcSerializer (0 ms total) 64: 64: [----------] 4 tests from MrcDensityMap 64: [ RUN ] MrcDensityMap.RoundTripIsIdempotent 64: [ OK ] MrcDensityMap.RoundTripIsIdempotent (0 ms) 64: [ RUN ] MrcDensityMap.ThrowsFileIOErrorWhenFileNotPresent 64: [ OK ] MrcDensityMap.ThrowsFileIOErrorWhenFileNotPresent (0 ms) 64: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 64: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 64: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile 64: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) 64: [----------] 4 tests from MrcDensityMap (1 ms total) 64: 64: [----------] 8 tests from MrcDensityMapHeaderTest 64: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader 64: [ OK ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader (0 ms) 64: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsCorrect 64: [ OK ] MrcDensityMapHeaderTest.DataSizeIsCorrect (0 ms) 64: [ RUN ] MrcDensityMapHeaderTest.DataSizeThrowsWhenInvalid 64: [ OK ] MrcDensityMapHeaderTest.DataSizeThrowsWhenInvalid (0 ms) 64: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformNoOriginGiven 64: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformNoOriginGiven (0 ms) 64: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithOriginDefined 64: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithOriginDefined (0 ms) 64: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithStartValues 64: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithStartValues (0 ms) 64: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectExtents 64: [ OK ] MrcDensityMapHeaderTest.GetsCorrectExtents (0 ms) 64: [ RUN ] MrcDensityMapHeaderTest.IsSane 64: [ OK ] MrcDensityMapHeaderTest.IsSane (0 ms) 64: [----------] 8 tests from MrcDensityMapHeaderTest (0 ms total) 64: 64: [----------] 10 tests from ReadTest 64: [ RUN ] ReadTest.get_eint_ReadsInteger 64: [ OK ] ReadTest.get_eint_ReadsInteger (0 ms) 64: [ RUN ] ReadTest.get_eint_WarnsAboutFloat 64: 64: ERROR 1 [file unknown]: 64: Right hand side '0.8' for parameter 'test' in parameter file is not an 64: integer value 64: 64: 64: [ OK ] ReadTest.get_eint_WarnsAboutFloat (0 ms) 64: [ RUN ] ReadTest.get_eint_WarnsAboutString 64: 64: ERROR 1 [file unknown]: 64: Right hand side 'hello' for parameter 'test' in parameter file is not an 64: integer value 64: 64: 64: [ OK ] ReadTest.get_eint_WarnsAboutString (0 ms) 64: [ RUN ] ReadTest.get_eint64_ReadsInteger 64: [ OK ] ReadTest.get_eint64_ReadsInteger (0 ms) 64: [ RUN ] ReadTest.get_eint64_WarnsAboutFloat 64: 64: ERROR 1 [file unknown]: 64: Right hand side '0.8' for parameter 'test' in parameter file is not an 64: integer value 64: 64: 64: [ OK ] ReadTest.get_eint64_WarnsAboutFloat (0 ms) 64: [ RUN ] ReadTest.get_eint64_WarnsAboutString 64: 64: ERROR 1 [file unknown]: 64: Right hand side 'hello' for parameter 'test' in parameter file is not an 64: integer value 64: 64: 64: [ OK ] ReadTest.get_eint64_WarnsAboutString (0 ms) 64: [ RUN ] ReadTest.get_ereal_ReadsInteger 64: [ OK ] ReadTest.get_ereal_ReadsInteger (0 ms) 64: [ RUN ] ReadTest.get_ereal_ReadsFloat 64: [ OK ] ReadTest.get_ereal_ReadsFloat (0 ms) 64: [ RUN ] ReadTest.get_ereal_WarnsAboutString 64: 64: ERROR 1 [file unknown]: 64: Right hand side 'hello' for parameter 'test' in parameter file is not a 64: real value 64: 64: 64: [ OK ] ReadTest.get_ereal_WarnsAboutString (0 ms) 64: [ RUN ] ReadTest.setStringEntry_ReturnsCorrectString 64: [ OK ] ReadTest.setStringEntry_ReturnsCorrectString (0 ms) 64: [----------] 10 tests from ReadTest (0 ms total) 64: 64: [----------] 3 tests from TimeControlTest 64: [ RUN ] TimeControlTest.UnSetHasNoValue 64: [ OK ] TimeControlTest.UnSetHasNoValue (0 ms) 64: [ RUN ] TimeControlTest.CanSetValue 64: [ OK ] TimeControlTest.CanSetValue (0 ms) 64: [ RUN ] TimeControlTest.CanUnsetValueAgain 64: [ OK ] TimeControlTest.CanUnsetValueAgain (0 ms) 64: [----------] 3 tests from TimeControlTest (0 ms total) 64: 64: [----------] 1 test from FileIOXdrSerializerTest 64: [ RUN ] FileIOXdrSerializerTest.SizeIsCorrect 64: [ OK ] FileIOXdrSerializerTest.SizeIsCorrect (0 ms) 64: [----------] 1 test from FileIOXdrSerializerTest (0 ms total) 64: 64: [----------] 1 test from TngTest 64: [ RUN ] TngTest.CloseBeforeOpenIsNotFatal 64: [ OK ] TngTest.CloseBeforeOpenIsNotFatal (0 ms) 64: [----------] 1 test from TngTest (0 ms total) 64: 64: [----------] 4 tests from XvgioTest 64: [ RUN ] XvgioTest.readXvgIntWorks 64: [ OK ] XvgioTest.readXvgIntWorks (0 ms) 64: [ RUN ] XvgioTest.readXvgRealWorks 64: [ OK ] XvgioTest.readXvgRealWorks (0 ms) 64: [ RUN ] XvgioTest.readXvgIgnoreCommentLineWorks 64: [ OK ] XvgioTest.readXvgIgnoreCommentLineWorks (0 ms) 64: [ RUN ] XvgioTest.readXvgDeprecatedWorks 64: [ OK ] XvgioTest.readXvgDeprecatedWorks (0 ms) 64: [----------] 4 tests from XvgioTest (0 ms total) 64: 64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (0 ms) 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (0 ms) 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) 64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (0 ms total) 64: 64: [----------] 360 tests from FileTypeMatch/FileTypeTest 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/1 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/1 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/2 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/2 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/3 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/3 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/4 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/4 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/5 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/5 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/6 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/6 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/7 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/7 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/8 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/8 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/9 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/9 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/10 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/10 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/11 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/11 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/12 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/12 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/13 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/13 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/14 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/14 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/15 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/15 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/16 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/16 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/17 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/17 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/18 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/18 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/19 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/19 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/20 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/20 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/21 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/21 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/22 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/22 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/23 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/23 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/24 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/24 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/25 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/25 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/26 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/26 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/27 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/27 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/28 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/28 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/29 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/29 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/30 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/30 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/31 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/31 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/32 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/32 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/33 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/33 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/34 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/34 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/35 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/35 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/36 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/36 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/37 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/37 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/38 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/38 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/39 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/39 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/40 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/40 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/41 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/41 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/42 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/42 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/43 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/43 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/44 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/44 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/45 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/45 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/46 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/46 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/47 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/47 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/48 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/48 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/49 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/49 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/50 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/50 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/51 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/51 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/52 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/52 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/53 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/53 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/54 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/54 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/55 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/55 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/56 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/56 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/57 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/57 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/58 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/58 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/59 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/59 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/60 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/60 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/61 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/61 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/62 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/62 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/63 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/63 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/64 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/64 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/65 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/65 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/66 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/66 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/67 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/67 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/68 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/68 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/69 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/69 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/70 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/70 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/71 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/71 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/72 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/72 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/73 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/73 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/74 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/74 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/75 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/75 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/76 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/76 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/77 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/77 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/78 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/78 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/79 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/79 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/80 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/80 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/81 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/81 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/82 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/82 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/83 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/83 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/84 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/84 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/85 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/85 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/86 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/86 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/87 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/87 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/88 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/88 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/89 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/89 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/90 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/90 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/91 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/91 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/92 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/92 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/93 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/93 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/94 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/94 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/95 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/95 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/96 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/96 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/97 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/97 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/98 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/98 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/99 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/99 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/100 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/100 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/101 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/101 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/102 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/102 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/103 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/103 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/104 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/104 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/105 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/105 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/106 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/106 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/107 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/107 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/108 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/108 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/109 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/109 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/110 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/110 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/111 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/111 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/112 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/112 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/113 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/113 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/114 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/114 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/115 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/115 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/116 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/116 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/117 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/117 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/118 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/118 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/119 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/119 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/120 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/120 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/121 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/121 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/122 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/122 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/123 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/123 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/124 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/124 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/125 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/125 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/126 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/126 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/127 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/127 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/128 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/128 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/129 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/129 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/130 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/130 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/131 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/131 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/132 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/132 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/133 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/133 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/134 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/134 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/135 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/135 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/136 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/136 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/137 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/137 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/138 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/138 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/139 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/139 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/140 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/140 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/141 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/141 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/142 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/142 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/143 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/143 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/144 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/144 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/145 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/145 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/146 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/146 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/147 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/147 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/148 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/148 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/149 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/149 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/150 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/150 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/151 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/151 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/152 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/152 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/153 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/153 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/154 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/154 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/155 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/155 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/156 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/156 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/157 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/157 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/158 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/158 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/159 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/159 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/160 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/160 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/161 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/161 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/162 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/162 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/163 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/163 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/164 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/164 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/165 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/165 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/166 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/166 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/167 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/167 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/168 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/168 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/169 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/169 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/170 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/170 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/171 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/171 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/172 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/172 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/173 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/173 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/174 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/174 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/175 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/175 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/176 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/176 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/177 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/177 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/178 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/178 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/179 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/179 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/0 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/0 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/1 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/1 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/2 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/2 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/3 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/3 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/4 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/4 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/5 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/5 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/6 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/6 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/7 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/7 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/8 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/8 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/9 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/9 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/10 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/10 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/11 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/11 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/12 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/12 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/13 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/13 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/14 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/14 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/15 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/15 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/16 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/16 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/17 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/17 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/18 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/18 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/19 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/19 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/20 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/20 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/21 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/21 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/22 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/22 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/23 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/23 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/24 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/24 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/25 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/25 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/26 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/26 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/27 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/27 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/28 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/28 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/29 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/29 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/30 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/30 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/31 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/31 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/32 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/32 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/33 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/33 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/34 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/34 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/35 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/35 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/36 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/36 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/37 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/37 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/38 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/38 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/39 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/39 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/40 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/40 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/41 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/41 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/42 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/42 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/43 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/43 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/44 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/44 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/45 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/45 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/46 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/46 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/47 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/47 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/48 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/48 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/49 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/49 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/50 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/50 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/51 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/51 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/52 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/52 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/53 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/53 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/54 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/54 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/55 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/55 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/56 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/56 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/57 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/57 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/58 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/58 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/59 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/59 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/60 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/60 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/61 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/61 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/62 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/62 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/63 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/63 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/64 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/64 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/65 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/65 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/66 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/66 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/67 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/67 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/68 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/68 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/69 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/69 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/70 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/70 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/71 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/71 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/72 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/72 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/73 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/73 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/74 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/74 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/75 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/75 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/76 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/76 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/77 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/77 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/78 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/78 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/79 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/79 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/80 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/80 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/81 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/81 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/82 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/82 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/83 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/83 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/84 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/84 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/85 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/85 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/86 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/86 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/87 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/87 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/88 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/88 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/89 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/89 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/90 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/90 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/91 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/91 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/92 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/92 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/93 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/93 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/94 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/94 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/95 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/95 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/96 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/96 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/97 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/97 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/98 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/98 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/99 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/99 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/100 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/100 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/101 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/101 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/102 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/102 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/103 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/103 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/104 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/104 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/105 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/105 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/106 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/106 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/107 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/107 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/108 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/108 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/109 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/109 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/110 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/110 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/111 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/111 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/112 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/112 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/113 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/113 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/114 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/114 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/115 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/115 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/116 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/116 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/117 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/117 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/118 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/118 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/119 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/119 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/120 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/120 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/121 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/121 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/122 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/122 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/123 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/123 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/124 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/124 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/125 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/125 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/126 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/126 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/127 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/127 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/128 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/128 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/129 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/129 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/130 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/130 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/131 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/131 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/132 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/132 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/133 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/133 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/134 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/134 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/135 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/135 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/136 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/136 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/137 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/137 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/138 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/138 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/139 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/139 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/140 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/140 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/141 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/141 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/142 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/142 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/143 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/143 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/144 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/144 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/145 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/145 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/146 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/146 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/147 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/147 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/148 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/148 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/149 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/149 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/150 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/150 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/151 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/151 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/152 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/152 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/153 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/153 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/154 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/154 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/155 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/155 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/156 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/156 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/157 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/157 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/158 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/158 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/159 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/159 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/160 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/160 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/161 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/161 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/162 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/162 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/163 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/163 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/164 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/164 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/165 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/165 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/166 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/166 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/167 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/167 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/168 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/168 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/169 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/169 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/170 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/170 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/171 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/171 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/172 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/172 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/173 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/173 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/174 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/174 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/175 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/175 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/176 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/176 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/177 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/177 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) 64: [----------] 360 tests from FileTypeMatch/FileTypeTest (1 ms total) 64: 64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (0 ms) 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (0 ms) 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) 64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (1 ms total) 64: 64: [----------] Global test environment tear-down 64: [==========] 421 tests from 17 test suites ran. (11 ms total) 64: [ PASSED ] 421 tests. 64/92 Test #64: FileIOTests ............................... Passed 0.03 sec test 65 Start 65: SelectionUnitTests 65: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/selection-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/SelectionUnitTests.xml" 65: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests 65: Test timeout computed to be: 30 65: [==========] Running 201 tests from 11 test suites. 65: [----------] Global test environment set-up. 65: [----------] 1 test from IndexGroupTest 65: [ RUN ] IndexGroupTest.RemovesDuplicates 65: [ OK ] IndexGroupTest.RemovesDuplicates (0 ms) 65: [----------] 1 test from IndexGroupTest (0 ms total) 65: 65: [----------] 15 tests from IndexBlockTest 65: [ RUN ] IndexBlockTest.CreatesUnknownBlock 65: [ OK ] IndexBlockTest.CreatesUnknownBlock (0 ms) 65: [ RUN ] IndexBlockTest.CreatesAtomBlock 65: [ OK ] IndexBlockTest.CreatesAtomBlock (0 ms) 65: [ RUN ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology 65: [ OK ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology (0 ms) 65: [ RUN ] IndexBlockTest.CreatesResidueBlocksForComplexTopology 65: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (0 ms) 65: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology 65: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology (0 ms) 65: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology 65: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology (0 ms) 65: [ RUN ] IndexBlockTest.CreatesSingleBlock 65: [ OK ] IndexBlockTest.CreatesSingleBlock (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksPositive 65: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksPositive (0 ms) 65: [ RUN ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive 65: [ OK ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksNegative 65: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksNegative (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForCompleteElementsTrivial 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteElementsTrivial (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForCompleteResiduesPositive 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteResiduesPositive (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForCompleteResiduesNegative 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteResiduesNegative (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) 65: [----------] 15 tests from IndexBlockTest (1 ms total) 65: 65: [----------] 11 tests from IndexMapTest 65: [ RUN ] IndexMapTest.InitializesAtomBlock 65: [ OK ] IndexMapTest.InitializesAtomBlock (0 ms) 65: [ RUN ] IndexMapTest.InitializesOrgIdGroupAtom 65: [ OK ] IndexMapTest.InitializesOrgIdGroupAtom (0 ms) 65: [ RUN ] IndexMapTest.InitializesOrgIdGroupSingle 65: [ OK ] IndexMapTest.InitializesOrgIdGroupSingle (0 ms) 65: [ RUN ] IndexMapTest.InitializesOrgIdGroupResidue 65: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (0 ms) 65: [ RUN ] IndexMapTest.InitializesOrgIdGroupMolecule 65: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (0 ms) 65: [ RUN ] IndexMapTest.InitializesOrgIdGroupAll 65: [ OK ] IndexMapTest.InitializesOrgIdGroupAll (0 ms) 65: [ RUN ] IndexMapTest.InitializesMoleculeBlock 65: [ OK ] IndexMapTest.InitializesMoleculeBlock (0 ms) 65: [ RUN ] IndexMapTest.MapsSingleBlock 65: [ OK ] IndexMapTest.MapsSingleBlock (0 ms) 65: [ RUN ] IndexMapTest.MapsResidueBlocks 65: [ OK ] IndexMapTest.MapsResidueBlocks (0 ms) 65: [ RUN ] IndexMapTest.MapsResidueBlocksWithMask 65: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 65: [ RUN ] IndexMapTest.HandlesMultipleRequests 65: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) 65: [----------] 11 tests from IndexMapTest (1 ms total) 65: 65: [----------] 3 tests from IndexGroupsAndNamesTest 65: [ RUN ] IndexGroupsAndNamesTest.containsNames 65: [ OK ] IndexGroupsAndNamesTest.containsNames (0 ms) 65: [ RUN ] IndexGroupsAndNamesTest.throwsWhenNameMissing 65: [ OK ] IndexGroupsAndNamesTest.throwsWhenNameMissing (0 ms) 65: [ RUN ] IndexGroupsAndNamesTest.groupIndicesCorrect 65: [ OK ] IndexGroupsAndNamesTest.groupIndicesCorrect (0 ms) 65: [----------] 3 tests from IndexGroupsAndNamesTest (0 ms total) 65: 65: [----------] 15 tests from NeighborhoodSearchTest 65: [ RUN ] NeighborhoodSearchTest.SimpleSearch 65: [ OK ] NeighborhoodSearchTest.SimpleSearch (10 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY 65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (10 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchBox 65: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic 65: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (5 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC 65: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC 65: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox 65: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 65: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch 65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (24 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 65: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC 65: [ OK ] NeighborhoodSearchTest.HandlesNoPBC (0 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesNullPBC 65: [ OK ] NeighborhoodSearchTest.HandlesNullPBC (0 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 65: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions 65: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 65: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) 65: [----------] 15 tests from NeighborhoodSearchTest (60 ms total) 65: 65: [----------] 13 tests from PositionCalculationTest 65: [ RUN ] PositionCalculationTest.ComputesAtomPositions 65: [ OK ] PositionCalculationTest.ComputesAtomPositions (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex 65: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesResidueCOGPositions 65: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesResidueCOMPositions 65: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesGroupCOGPositions 65: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesGroupCOMPositions 65: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteWhole 65: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteMax 65: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteMax (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesPositionMask 65: [ OK ] PositionCalculationTest.ComputesPositionMask (0 ms) 65: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms 65: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (0 ms) 65: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms2 65: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (0 ms) 65: [ RUN ] PositionCalculationTest.HandlesIdenticalStaticCalculations 65: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 65: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 65: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) 65: [----------] 13 tests from PositionCalculationTest (2 ms total) 65: 65: [----------] 33 tests from SelectionCollectionTest 65: [ RUN ] SelectionCollectionTest.HandlesNoSelections 65: [ OK ] SelectionCollectionTest.HandlesNoSelections (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType 65: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesVelocityAndForceRequests 65: [ OK ] SelectionCollectionTest.HandlesVelocityAndForceRequests (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry 65: [ OK ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry (0 ms) 65: [ RUN ] SelectionCollectionTest.ParsesSelectionsFromFile 65: [ OK ] SelectionCollectionTest.ParsesSelectionsFromFile (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesAtypicalWhitespace 65: [ OK ] SelectionCollectionTest.HandlesAtypicalWhitespace (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesInvalidRegularExpressions 65: [ OK ] SelectionCollectionTest.HandlesInvalidRegularExpressions (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue 65: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue2 65: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue2 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue3 65: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue3 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 65: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 65: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 65: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 65: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReference 65: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReference (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed 65: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup 65: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed 65: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 65: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 (0 ms) 65: [ RUN ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo 65: [ OK ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo (0 ms) 65: [ RUN ] SelectionCollectionTest.RecoversFromMissingAtomTypes 65: [ OK ] SelectionCollectionTest.RecoversFromMissingAtomTypes (0 ms) 65: [ RUN ] SelectionCollectionTest.RecoversFromMissingPDBInfo 65: [ OK ] SelectionCollectionTest.RecoversFromMissingPDBInfo (0 ms) 65: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation 65: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation (0 ms) 65: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation2 65: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation2 (0 ms) 65: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation3 65: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation3 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets 65: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 65: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 65: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 65: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 (0 ms) 65: [ RUN ] SelectionCollectionTest.RetrieveValidSelection 65: [ OK ] SelectionCollectionTest.RetrieveValidSelection (0 ms) 65: [ RUN ] SelectionCollectionTest.RetrieveInvalidSelection 65: [ OK ] SelectionCollectionTest.RetrieveInvalidSelection (0 ms) 65: [ RUN ] SelectionCollectionTest.CanCopyEmptyCollection 65: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 65: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 65: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) 65: [----------] 33 tests from SelectionCollectionTest (8 ms total) 65: 65: [----------] 14 tests from SelectionCollectionInteractiveTest 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput 65: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation 65: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput 65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput 65: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups 65: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections 65: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus 65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus 65: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus 65: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline 65: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections 65: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine 65: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput 65: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) 65: [----------] 14 tests from SelectionCollectionInteractiveTest (4 ms total) 65: 65: [----------] 70 tests from SelectionCollectionDataTest 65: [ RUN ] SelectionCollectionDataTest.HandlesAllNone 65: [ OK ] SelectionCollectionDataTest.HandlesAllNone (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr 65: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesResnr 65: [ OK ] SelectionCollectionDataTest.HandlesResnr (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesResIndex 65: [ OK ] SelectionCollectionDataTest.HandlesResIndex (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex 65: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesAtomname 65: [ OK ] SelectionCollectionDataTest.HandlesAtomname (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname 65: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype 65: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesChain 65: [ OK ] SelectionCollectionDataTest.HandlesChain (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMass 65: [ OK ] SelectionCollectionDataTest.HandlesMass (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesCharge 65: [ OK ] SelectionCollectionDataTest.HandlesCharge (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc 65: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode 65: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy 65: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBeta 65: [ OK ] SelectionCollectionDataTest.HandlesBeta (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesResname 65: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords 65: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue 65: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName 65: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords 65: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier 65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier 65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier 65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges 65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets 65: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 65: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections 65: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 65: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections 65: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed 65: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions 65: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers 65: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesWithinConstantPositions 65: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges 65: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges 65: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode 65: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching 65: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching 65: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean 65: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters 65: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions 65: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame 65: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords 65: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods 65: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions 65: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 65: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons 65: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions 65: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables 65: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables 65: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables 65: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier 65: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable 65: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables 65: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis 65: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables 65: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables 65: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables 65: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups 65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups 65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) 65: [----------] 70 tests from SelectionCollectionDataTest (39 ms total) 65: 65: [----------] 17 tests from SelectionOptionTest 65: [ RUN ] SelectionOptionTest.ParsesSimpleSelection 65: [ OK ] SelectionOptionTest.ParsesSimpleSelection (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired 65: [ OK ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired 65: [ OK ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired (0 ms) 65: [ RUN ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired 65: [ OK ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired (0 ms) 65: [ RUN ] SelectionOptionTest.ChecksEmptySelections 65: [ OK ] SelectionOptionTest.ChecksEmptySelections (0 ms) 65: [ RUN ] SelectionOptionTest.ChecksEmptyDelayedSelections 65: [ OK ] SelectionOptionTest.ChecksEmptyDelayedSelections (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesTooManySelections 65: [ OK ] SelectionOptionTest.HandlesTooManySelections (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesTooFewSelections 65: [ OK ] SelectionOptionTest.HandlesTooFewSelections (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesDefaultSelectionText 65: [ OK ] SelectionOptionTest.HandlesDefaultSelectionText (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesAdjuster 65: [ OK ] SelectionOptionTest.HandlesAdjuster (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesDynamicWhenStaticRequiredWithAdjuster 65: [ OK ] SelectionOptionTest.HandlesDynamicWhenStaticRequiredWithAdjuster (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesTooManySelectionsWithAdjuster 65: [ OK ] SelectionOptionTest.HandlesTooManySelectionsWithAdjuster (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesTooFewSelectionsWithAdjuster 65: [ OK ] SelectionOptionTest.HandlesTooFewSelectionsWithAdjuster (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesDelayedRequiredSelection 65: [ OK ] SelectionOptionTest.HandlesDelayedRequiredSelection (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections 65: [ OK ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesDelayedOptionalSelection 65: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 65: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) 65: [----------] 17 tests from SelectionOptionTest (4 ms total) 65: 65: [----------] 9 tests from SelectionFileOptionTest 65: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile 65: [ OK ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile (0 ms) 65: [ RUN ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions 65: [ OK ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions (0 ms) 65: [ RUN ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile 65: [ OK ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile (0 ms) 65: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFile 65: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFile (0 ms) 65: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet 65: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet (0 ms) 65: [ RUN ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile 65: [ OK ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile (0 ms) 65: [ RUN ] SelectionFileOptionTest.GivesErrorWithNoFile 65: [ OK ] SelectionFileOptionTest.GivesErrorWithNoFile (0 ms) 65: [ RUN ] SelectionFileOptionTest.GivesErrorWithNonExistentFile 65: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 65: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 65: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) 65: [----------] 9 tests from SelectionFileOptionTest (1 ms total) 65: 65: [----------] Global test environment tear-down 65: [==========] 201 tests from 11 test suites ran. (124 ms total) 65: [ PASSED ] 201 tests. 65/92 Test #65: SelectionUnitTests ........................ Passed 0.14 sec test 66 Start 66: MdrunOutputTests 66: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-output-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunOutputTests.xml" 66: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 66: Test timeout computed to be: 600 66: [==========] Running 12 tests from 5 test suites. 66: [----------] Global test environment set-up. 66: [----------] 1 test from MdrunTest 66: [ RUN ] MdrunTest.WritesHelp 66: [ OK ] MdrunTest.WritesHelp (25 ms) 66: [----------] 1 test from MdrunTest (25 ms total) 66: 66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0_input.mdp]: 66: NVE simulation: will use the initial temperature of 2573.591 K for 66: determining the Verlet buffer size 66: 66: 66: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: 66: There were 2 NOTEs 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread 66: Using 2 OpenMP threads 66: 66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. 66: Setting the LD random seed to -810681449 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: 66: Generated 3 of the 3 1-4 parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 66: 66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 2573.59 K 66: 66: Calculated rlist for 1x1 atom pair-list as 1.153 nm, buffer size 0.153 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 1.127 nm, buffer size 0.127 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) 66: Time: 0.020 0.010 199.0 66: (ns/day) (hour/ns) 66: Performance: 16.805 1.428 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 66: 66: 66: Item #frames Timestep (ps) 66: Step 2 0.001 66: Time 2 0.001 66: Lambda 0 66: Coords 2 0.001 66: Velocities 0 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc 66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (16 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1_input.mdp]: 66: NVE simulation: will use the initial temperature of 2573.591 K for 66: determining the Verlet buffer size 66: 66: 66: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: 66: There were 2 NOTEs 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread 66: Using 2 OpenMP threads 66: 66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. 66: Setting the LD random seed to -755003415 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: 66: Generated 3 of the 3 1-4 parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 66: 66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 2573.59 K 66: 66: Calculated rlist for 1x1 atom pair-list as 1.153 nm, buffer size 0.153 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 1.127 nm, buffer size 0.127 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) 66: Time: 0.016 0.008 198.7 66: (ns/day) (hour/ns) 66: Performance: 21.411 1.121 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 66: 66: 66: Item #frames Timestep (ps) 66: Step 2 0.001 66: Time 2 0.001 66: Lambda 0 66: Coords 2 0.001 66: Velocities 0 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc 66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (14 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2_input.mdp]: 66: NVE simulation: will use the initial temperature of 2573.591 K for 66: determining the Verlet buffer size 66: 66: 66: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: 66: There were 2 NOTEs 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread 66: Using 2 OpenMP threads 66: 66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. 66: Setting the LD random seed to -543704073 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: 66: Generated 3 of the 3 1-4 parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 66: 66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 2573.59 K 66: 66: Calculated rlist for 1x1 atom pair-list as 1.153 nm, buffer size 0.153 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 1.127 nm, buffer size 0.127 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) 66: Time: 0.022 0.011 199.1 66: (ns/day) (hour/ns) 66: Performance: 15.654 1.533 66: Reading frame 0 time 0.000 66: # Atoms 3 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 66: 66: 66: Item #frames Timestep (ps) 66: Step 2 0.001 66: Time 2 0.001 66: Lambda 0 66: Coords 2 0.001 66: Velocities 0 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc 66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (15 ms) 66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (47 ms total) 66: 66: [----------] 2 tests from Argon12/OutputFiles 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 66: that with the Verlet scheme, nstlist has no effect on the accuracy of 66: your simulation. 66: 66: 66: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: 66: Number of degrees of freedom in T-Coupling group System is 33.00 66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0_input.mdp]: 66: NVE simulation: will use the initial temperature of 68.810 K for 66: determining the Verlet buffer size 66: 66: 66: There were 3 NOTEs 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread 66: Using 2 OpenMP threads 66: 66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Argon' 66: 16 steps, 0.0 ps. 66: Generated 1 of the 1 non-bonded parameter combinations 66: 66: Excluding 1 bonded neighbours molecule type 'Argon' 66: 66: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 66: 66: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) 66: Time: 0.023 0.011 199.1 66: (ns/day) (hour/ns) 66: Performance: 128.694 0.186 66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (16 ms) 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 66: that with the Verlet scheme, nstlist has no effect on the accuracy of 66: your simulation. 66: 66: 66: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: 66: Number of degrees of freedom in T-Coupling group System is 33.00 66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: 66: NVE simulation: will use the initial temperature of 68.810 K for 66: determining the Verlet buffer size 66: 66: 66: There were 3 NOTEs 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread 66: Using 2 OpenMP threads 66: 66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Argon' 66: 16 steps, 0.0 ps. 66: Generated 1 of the 1 non-bonded parameter combinations 66: 66: Excluding 1 bonded neighbours molecule type 'Argon' 66: 66: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 66: 66: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) 66: Time: 0.030 0.015 199.5 66: (ns/day) (hour/ns) 66: Performance: 97.241 0.247 66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (20 ms) 66: [----------] 2 tests from Argon12/OutputFiles (37 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/Trajectories 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_0_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: 66: There was 1 NOTE 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 66: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 66: 66: Using 1 MPI thread 66: Using 2 OpenMP threads 66: 66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. 66: Setting the LD random seed to -307261089 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'Methanol' 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 66: 66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 66: 66: Calculated rlist for 1x1 atom pair-list as 1.040 nm, buffer size 0.040 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 1.031 nm, buffer size 0.031 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) 66: Time: 0.022 0.011 199.3 66: (ns/day) (hour/ns) 66: Performance: 54.491 0.440 66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (17 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_1_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: 66: There was 1 NOTE 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 66: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 66: 66: Using 1 MPI thread 66: Using 2 OpenMP threads 66: 66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. 66: Setting the LD random seed to -288032025 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'Methanol' 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 66: 66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 66: 66: Calculated rlist for 1x1 atom pair-list as 1.040 nm, buffer size 0.040 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 1.031 nm, buffer size 0.031 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) 66: Time: 0.026 0.013 199.4 66: (ns/day) (hour/ns) 66: Performance: 47.146 0.509 66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (19 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_2_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: 66: There was 1 NOTE 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 66: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 66: 66: Using 1 MPI thread 66: Using 2 OpenMP threads 66: 66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. 66: Setting the LD random seed to -80327173 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'Methanol' 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 66: 66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 66: 66: Calculated rlist for 1x1 atom pair-list as 1.040 nm, buffer size 0.040 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 1.031 nm, buffer size 0.031 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) 66: Time: 0.014 0.007 198.9 66: (ns/day) (hour/ns) 66: Performance: 87.452 0.274 66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (14 ms) 66: [----------] 3 tests from MdrunCanWrite/Trajectories (51 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/NptTrajectories 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_0_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: 66: There was 1 NOTE 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 66: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 66: 66: Using 1 MPI thread 66: Using 2 OpenMP threads 66: 66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. 66: Setting the LD random seed to -270993414 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'Methanol' 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 66: 66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 66: 66: Calculated rlist for 1x1 atom pair-list as 1.040 nm, buffer size 0.040 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 1.031 nm, buffer size 0.031 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) 66: Time: 0.011 0.005 198.5 66: (ns/day) (hour/ns) 66: Performance: 47.714 0.503 66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (11 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 66: 66: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: 66: The Berendsen barostat does not generate any strictly correct ensemble, 66: and should not be used for new production simulations (in our opinion). 66: We recommend using the C-rescale barostat instead. 66: 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: 66: There was 1 NOTE 66: 66: There was 1 WARNING 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 66: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 66: 66: Using 1 MPI thread 66: Using 2 OpenMP threads 66: 66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. 66: Setting the LD random seed to -50340099 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'Methanol' 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 66: 66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 66: 66: Calculated rlist for 1x1 atom pair-list as 1.040 nm, buffer size 0.040 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 1.031 nm, buffer size 0.031 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) 66: Time: 0.011 0.006 197.1 66: (ns/day) (hour/ns) 66: Performance: 45.120 0.532 66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (13 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: 66: There was 1 NOTE 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 66: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 66: 66: Using 1 MPI thread 66: Using 2 OpenMP threads 66: 66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. 66: Setting the LD random seed to -587500810 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'Methanol' 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 66: 66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 66: 66: Calculated rlist for 1x1 atom pair-list as 1.040 nm, buffer size 0.040 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 1.031 nm, buffer size 0.031 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) 66: Time: 0.012 0.006 198.5 66: (ns/day) (hour/ns) 66: Performance: 43.658 0.550 66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (13 ms) 66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (38 ms total) 66: 66: [----------] Global test environment tear-down 66: [==========] 12 tests from 5 test suites ran. (296 ms total) 66: [ PASSED ] 12 tests. 66/92 Test #66: MdrunOutputTests .......................... Passed 0.31 sec test 67 Start 67: MdrunModulesTests 67: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-modules-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunModulesTests.xml" 67: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 67: Test timeout computed to be: 600 67: [==========] Running 15 tests from 3 test suites. 67: [----------] Global test environment set-up. 67: [----------] 9 tests from DensityFittingTest 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: 67: Steepest Descents: 67: Tolerance (Fmax) = 1.00000e+01 67: Number of steps = 2 67: 67: Energy minimization reached the maximum number of steps before the forces 67: reached the requested precision Fmax < 10. 67: 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 3 steps. 67: Potential Energy = -3.85652562592421e+03 67: Maximum force = 4.50998690851897e+03 on atom 3 67: Norm of force = 1.68168494163492e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1478947 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data 67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (6 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: 67: Steepest Descents: 67: Tolerance (Fmax) = 1.00000e+01 67: Number of steps = 2 67: 67: Energy minimization reached the maximum number of steps before the forces 67: reached the requested precision Fmax < 10. 67: 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 3 steps. 67: Potential Energy = -9.82077921283928e+03 67: Maximum force = 7.39548334240075e+03 on atom 2 67: Norm of force = 2.78250777177324e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2143149244 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data 67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (6 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. 67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (7 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Overriding nsteps with value passed on the command line: 4 steps 67: 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: 67: Steepest Descents: 67: Tolerance (Fmax) = 1.00000e+01 67: Number of steps = 4 67: 67: Energy minimization reached the maximum number of steps before the forces 67: reached the requested precision Fmax < 10. 67: 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 5 steps. 67: Potential Energy = -5.47393359520241e+03 67: Maximum force = 6.13219949575544e+03 on atom 2 67: Norm of force = 1.77021426574818e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -35783682 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data 67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (5 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. 67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (4 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: 67: Steepest Descents: 67: Tolerance (Fmax) = 1.00000e+01 67: Number of steps = 2 67: 67: Energy minimization reached the maximum number of steps before the forces 67: reached the requested precision Fmax < 10. 67: 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 3 steps. 67: Potential Energy = -3.85652562592421e+03 67: Maximum force = 4.50998690851897e+03 on atom 3 67: Norm of force = 1.68168494163492e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -820459521 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data 67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (5 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: 67: Steepest Descents: 67: Tolerance (Fmax) = 1.00000e+01 67: Number of steps = 2 67: 67: Energy minimization reached the maximum number of steps before the forces 67: reached the requested precision Fmax < 10. 67: 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 3 steps. 67: Potential Energy = -2.71386626041483e+04 67: Maximum force = 6.78276504921089e+03 on atom 2 67: Norm of force = 1.96088640980697e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1191249921 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data 67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (6 ms) 67: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. 67: Setting the LD random seed to -178520870 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (4 ms) 67: [ RUN ] DensityFittingTest.CheckpointWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (2) 67: 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: 67: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: 67: NVE simulation: will use the initial temperature of 68.810 K for 67: determining the Verlet buffer size 67: 67: 67: There were 2 NOTEs 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'Argon' 67: 2 steps, 0.0 ps. 67: Setting the LD random seed to -4194706 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 67: 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 68.8096 K 67: 67: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 67: 67: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data 67: 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) 67: Time: 0.013 0.006 198.5 67: (ns/day) (hour/ns) 67: Performance: 41.036 0.585 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 67: Can not increase nstlist because an NVE ensemble is used 67: 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'Argon' 67: 6 steps, 0.0 ps (continuing from step 2, 0.0 ps). 67: 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) 67: Time: 0.011 0.006 198.4 67: (ns/day) (hour/ns) 67: Performance: 74.836 0.321 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (19 ms) 67: [----------] 9 tests from DensityFittingTest (66 ms total) 67: 67: [----------] 4 tests from MimicTest 67: [ RUN ] MimicTest.OneQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: 67: Generating 1-4 interactions: fudge = 0.5 67: Number of degrees of freedom in T-Coupling group rest is 21.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: 67: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 67: NVE simulation with an initial temperature of zero: will use a Verlet 67: buffer of 10%. Check your energy drift! 67: 67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: 67: There were 3 NOTEs 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro' 67: 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: 67: NOTE: 23 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) 67: Time: 0.001 0.000 184.0 67: (ns/day) (hour/ns) 67: Performance: 302.242 0.079 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1353580547 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: 67: Generated 10 of the 10 1-4 parameter combinations 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data 67: [ OK ] MimicTest.OneQuantumMol (6 ms) 67: [ RUN ] MimicTest.AllQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: 67: Generating 1-4 interactions: fudge = 0.5 67: Number of degrees of freedom in T-Coupling group rest is 21.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: 67: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 67: NVE simulation with an initial temperature of zero: will use a Verlet 67: buffer of 10%. Check your energy drift! 67: 67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: 67: There were 3 NOTEs 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro' 67: 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: 67: NOTE: 24 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) 67: Time: 0.001 0.000 184.3 67: (ns/day) (hour/ns) 67: Performance: 306.071 0.078 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -808524073 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: 67: Generated 10 of the 10 1-4 parameter combinations 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data 67: [ OK ] MimicTest.AllQuantumMol (6 ms) 67: [ RUN ] MimicTest.TwoQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: 67: Generating 1-4 interactions: fudge = 0.5 67: Number of degrees of freedom in T-Coupling group rest is 21.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: 67: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 67: NVE simulation with an initial temperature of zero: will use a Verlet 67: buffer of 10%. Check your energy drift! 67: 67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: 67: There were 3 NOTEs 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro' 67: 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: 67: NOTE: 23 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) 67: Time: 0.000 0.000 182.9 67: (ns/day) (hour/ns) 67: Performance: 352.175 0.068 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -159802369 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: 67: Generated 10 of the 10 1-4 parameter combinations 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data 67: [ OK ] MimicTest.TwoQuantumMol (5 ms) 67: [ RUN ] MimicTest.BondCuts 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: 67: Generating 1-4 interactions: fudge = 0.5 67: Number of degrees of freedom in T-Coupling group rest is 66.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: 67: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 67: NVE simulation: will use the initial temperature of 300.368 K for 67: determining the Verlet buffer size 67: 67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: 67: There were 3 NOTEs 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting md rerun 'UNNAMED in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 67: 67: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: 67: Core t (s) Wall t (s) (%) 67: Time: 0.001 0.001 193.7 67: (ns/day) (hour/ns) 67: Performance: 124.532 0.193 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -310509575 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations 67: 67: Generated 2211 of the 2211 1-4 parameter combinations 67: 67: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 67: 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K 67: 67: Calculated rlist for 1x1 atom pair-list as 1.048 nm, buffer size 0.048 nm 67: 67: Set rlist, assuming 4x4 atom pair-list, to 1.036 nm, buffer size 0.036 nm 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data 67: [ OK ] MimicTest.BondCuts (15 ms) 67: [----------] 4 tests from MimicTest (33 ms total) 67: 67: [----------] 2 tests from WithIntegrator/ImdTest 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 67: Generating 1-4 interactions: fudge = 1 67: 67: NOTE 1 [file glycine_vacuo.top, line 12]: 67: The bond in molecule-type Glycine between atoms 1 N and 2 H1 has an 67: estimated oscillational period of 1.0e-02 ps, which is less than 10 times 67: the time step of 2.0e-03 ps. 67: Maybe you forgot to change the constraints mdp option. 67: 67: Group 'Heavy_Atoms' with 5 atoms can be activated for interactive molecular dynamics (IMD). 67: Number of degrees of freedom in T-Coupling group System is 27.00 67: 67: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_0_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: 67: There were 2 NOTEs 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Changing nstlist from 10 to 25, rlist from 1.077 to 1.248 67: 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: 67: IMD: Enabled. This simulation will accept incoming IMD connections. 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. 67: IMD: Listening for IMD connection on port 53267. 67: IMD: -imdwait not set, starting simulation. 67: starting mdrun 'Glycine' 67: 2 steps, 0.0 ps. 67: Setting the LD random seed to 1844885982 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: 67: Generated 17396 of the 20503 1-4 parameter combinations 67: 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/glycine_vacuo.gro', all velocities are zero 67: 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 67: 67: Calculated rlist for 1x1 atom pair-list as 1.093 nm, buffer size 0.093 nm 67: 67: Set rlist, assuming 4x4 atom pair-list, to 1.071 nm, buffer size 0.071 nm 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data 67: 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) 67: Time: 0.016 0.008 198.2 67: (ns/day) (hour/ns) 67: Performance: 65.951 0.364 67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (76 ms) 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: 67: Setting tcoupl from 'V-rescale' to 'no'. Temperature coupling does not 67: apply to steep. 67: 67: Generating 1-4 interactions: fudge = 1 67: Group 'Heavy_Atoms' with 5 atoms can be activated for interactive molecular dynamics (IMD). 67: Number of degrees of freedom in T-Coupling group System is 27.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: 67: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: 67: There were 2 NOTEs 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads 67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: 67: IMD: Enabled. This simulation will accept incoming IMD connections. 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. 67: IMD: Listening for IMD connection on port 53671. 67: IMD: -imdwait not set, starting simulation. 67: 67: Steepest Descents: 67: Tolerance (Fmax) = 1.00000e+01 67: Number of steps = 2 67: 67: Energy minimization reached the maximum number of steps before the forces 67: reached the requested precision Fmax < 10. 67: 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 3 steps. 67: Potential Energy = 1.19770464690297e+03 67: Maximum force = 1.77948604657897e+04 on atom 9 67: Norm of force = 7.87328617833981e+03 67: Setting the LD random seed to -843205961 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: 67: Generated 17396 of the 20503 1-4 parameter combinations 67: 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data 67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (70 ms) 67: [----------] 2 tests from WithIntegrator/ImdTest (146 ms total) 67: 67: [----------] Global test environment tear-down 67: [==========] 15 tests from 3 test suites ran. (324 ms total) 67: [ PASSED ] 15 tests. 67/92 Test #67: MdrunModulesTests ......................... Passed 0.34 sec test 68 Start 68: MdrunIOTests 68: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-io-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunIOTests.xml" 68: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 68: Test timeout computed to be: 600 68: [==========] Running 76 tests from 13 test suites. 68: [----------] Global test environment set-up. 68: [----------] 9 tests from GromppTest 68: [ RUN ] GromppTest.EmptyMdpFileWorks 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_EmptyMdpFileWorks_input.mdp]: 68: For a correct single-point energy evaluation with nsteps = 0, use 68: continuation = yes to avoid constraining the input coordinates. 68: 68: Number of degrees of freedom in T-Coupling group rest is 12.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_EmptyMdpFileWorks_input.mdp]: 68: NVE simulation: will use the initial temperature of 1046.791 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_EmptyMdpFileWorks_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Setting the LD random seed to -1309016099 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.089 nm, buffer size 0.089 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: [ OK ] GromppTest.EmptyMdpFileWorks (3 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorks 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: 68: For a correct single-point energy evaluation with nsteps = 0, use 68: continuation = yes to avoid constraining the input coordinates. 68: 68: Simulated annealing for group rest: Periodic, 4 timepoints 68: Time (ps) Temperature (K) 68: 0.0 298.0 68: 2.0 320.0 68: 4.0 320.0 68: 6.0 298.0 68: Number of degrees of freedom in T-Coupling group rest is 12.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: 68: NVE simulation: will use the initial temperature of 1046.791 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Setting the LD random seed to -894697585 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.089 nm, buffer size 0.089 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: 68: For a correct single-point energy evaluation with nsteps = 0, use 68: continuation = yes to avoid constraining the input coordinates. 68: 68: Simulated annealing for group Methanol: Single, 3 timepoints 68: Time (ps) Temperature (K) 68: 0.0 298.0 68: 3.0 280.0 68: 6.0- 270.0 68: Simulated annealing for group SOL: Periodic, 4 timepoints 68: Time (ps) Temperature (K) 68: 0.0 298.0 68: 2.0 320.0 68: 4.0 320.0 68: 6.0 298.0 68: Number of degrees of freedom in T-Coupling group Methanol is 7.20 68: Number of degrees of freedom in T-Coupling group SOL is 4.80 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: 68: NVE simulation: will use the initial temperature of 1046.791 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Setting the LD random seed to -270746665 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.089 nm, buffer size 0.089 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (4 ms) 68: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError 68: Setting the LD random seed to -483351 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.040 nm, buffer size 0.040 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.031 nm, buffer size 0.031 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (6 ms) 68: [ RUN ] GromppTest.HandlesMaxwarn 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: 68: For a correct single-point energy evaluation with nsteps = 0, use 68: continuation = yes to avoid constraining the input coordinates. 68: 68: 68: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: 68: The Berendsen thermostat does not generate the correct kinetic energy 68: distribution, and should not be used for new production simulations (in 68: our opinion). We would recommend the V-rescale thermostat. 68: 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 2 NOTEs 68: 68: There was 1 WARNING 68: Setting the LD random seed to 1608497113 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.040 nm, buffer size 0.040 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.031 nm, buffer size 0.031 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: [ OK ] GromppTest.HandlesMaxwarn (3 ms) 68: [ RUN ] GromppTest.MaxwarnShouldBePositive 68: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 68: [ RUN ] GromppTest.ValidTransformationCoord 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: 68: For a correct single-point energy evaluation with nsteps = 0, use 68: continuation = yes to avoid constraining the input coordinates. 68: 68: Pull group 1 'SOL' has 3 atoms 68: Pull group 2 'Methanol' has 3 atoms 68: Number of degrees of freedom in T-Coupling group rest is 12.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: 68: NVE simulation: will use the initial temperature of 1046.791 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: Pull group natoms pbc atom distance at start reference at t=0 68: 1 3 5 68: 2 3 2 0.613 nm 0.000 nm 68: 1 3 5 68: 2 3 2 0.613 nm 0.000 nm 68: 68: There were 3 NOTEs 68: Setting the LD random seed to -11862534 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.089 nm, buffer size 0.089 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: [ OK ] GromppTest.ValidTransformationCoord (3 ms) 68: [ RUN ] GromppTest.InvalidTransformationCoord 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: 68: For a correct single-point energy evaluation with nsteps = 0, use 68: continuation = yes to avoid constraining the input coordinates. 68: 68: Pull group 1 'SOL' has 3 atoms 68: Pull group 2 'Methanol' has 3 atoms 68: Number of degrees of freedom in T-Coupling group rest is 12.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: 68: NVE simulation: will use the initial temperature of 1046.791 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: Pull group natoms pbc atom distance at start reference at t=0 68: 1 3 5 68: 2 3 2 0.613 nm 0.000 nm 68: 1 3 5 68: 2 3 2 Setting the LD random seed to -577503378 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.089 nm, buffer size 0.089 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) 68: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic 68: Setting the LD random seed to -1610615449 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (4 ms) 68: [----------] 9 tests from GromppTest (33 ms total) 68: 68: [----------] 6 tests from MdrunTerminationTest 68: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There was 1 NOTE 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. 68: Setting the LD random seed to -623257394 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.032 nm, buffer size 0.032 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.006 198.3 68: (ns/day) (hour/ns) 68: Performance: 39.963 0.601 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 68: Input file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 2 68: Runtime for the run 0.002 ps 68: Run end step 2 68: Run end time 0.002 ps 68: 68: 68: Output file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 4 68: Runtime for the run 0.004 ps 68: Run end step 4 68: Run end time 0.004 ps 68: 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.007 0.004 197.4 68: (ns/day) (hour/ns) 68: Performance: 73.756 0.325 68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (19 ms) 68: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There was 1 NOTE 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 1, rlist from 1.035 to 1 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 100 steps, 0.1 ps. 68: 68: Step 6: Run time exceeded 0.000 hours, will terminate the run within 200 steps 68: Setting the LD random seed to -1115837746 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.032 nm, buffer size 0.032 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: NOTE: 17 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 198.7 68: (ns/day) (hour/ns) 68: Performance: 1083.356 0.022 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 102 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). 68: Input file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 100 68: Runtime for the run 0.1 ps 68: Run end step 100 68: Run end time 0.1 ps 68: 68: 68: Output file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 102 68: Runtime for the run 0.102 ps 68: Run end step 102 68: Run end time 0.102 ps 68: 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.010 0.005 198.2 68: (ns/day) (hour/ns) 68: Performance: 52.087 0.461 68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (21 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There was 1 NOTE 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. 68: Setting the LD random seed to -594018321 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.032 nm, buffer size 0.032 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.011 0.005 198.1 68: (ns/day) (hour/ns) 68: Performance: 47.701 0.503 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 68: Input file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 2 68: Runtime for the run 0.002 ps 68: Run end step 2 68: Run end time 0.002 ps 68: 68: 68: Output file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 4 68: Runtime for the run 0.004 ps 68: Run end step 4 68: Run end time 0.004 ps 68: 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.010 0.005 198.8 68: (ns/day) (hour/ns) 68: Performance: 54.107 0.444 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 6 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 6 steps, 0.0 ps (continuing from step 4, 0.0 ps). 68: Input file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 4 68: Runtime for the run 0.004 ps 68: Run end step 4 68: Run end time 0.004 ps 68: 68: 68: Output file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 6 68: Runtime for the run 0.006 ps 68: Run end step 6 68: Run end time 0.006 ps 68: 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.012 0.006 199.3 68: (ns/day) (hour/ns) 68: Performance: 42.140 0.570 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 8 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps (continuing from step 6, 0.0 ps). 68: Input file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 6 68: Runtime for the run 0.006 ps 68: Run end step 6 68: Run end time 0.006 ps 68: 68: 68: Output file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 8 68: Runtime for the run 0.008 ps 68: Run end step 8 68: Run end time 0.008 ps 68: 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.009 0.005 198.8 68: (ns/day) (hour/ns) 68: Performance: 56.908 0.422 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: NOTE: 26 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.000 0.000 171.6 68: (ns/day) (hour/ns) 68: Performance: 481.259 0.050 68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (37 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There was 1 NOTE 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. 68: Setting the LD random seed to -1379991969 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.032 nm, buffer size 0.032 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.010 0.005 197.9 68: (ns/day) (hour/ns) 68: Performance: 51.120 0.469 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 4 steps, 0.0 ps. 68: Input file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 2 68: Runtime for the run 0.002 ps 68: Run end step 2 68: Run end time 0.002 ps 68: 68: 68: Output file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 4 68: Runtime for the run 0.004 ps 68: Run end step 4 68: Run end time 0.004 ps 68: 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.012 0.006 198.9 68: (ns/day) (hour/ns) 68: Performance: 72.780 0.330 68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (24 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There was 1 NOTE 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. 68: Setting the LD random seed to 2090311278 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.032 nm, buffer size 0.032 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.012 0.006 198.2 68: (ns/day) (hour/ns) 68: Performance: 44.293 0.542 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 4 68: Input file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 2 68: Runtime for the run 0.002 ps 68: Run end step 2 68: Run end time 0.002 ps 68: 68: 68: Output file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 4 68: Runtime for the run 0.004 ps 68: Run end step 4 68: Run end time 0.004 ps 68: 68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (12 ms) 68: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There was 1 NOTE 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. 68: Setting the LD random seed to 1006611326 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.032 nm, buffer size 0.032 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 198.6 68: (ns/day) (hour/ns) 68: Performance: 35.810 0.670 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 68: Input file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 2 68: Runtime for the run 0.002 ps 68: Run end step 2 68: Run end time 0.002 ps 68: 68: 68: Output file: 68: Run start step 0 68: Run start time 0 ps 68: Step to be made during run 4 68: Runtime for the run 0.004 ps 68: Run end step 4 68: Run end time 0.004 ps 68: 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.010 0.005 199.0 68: (ns/day) (hour/ns) 68: Performance: 49.522 0.485 68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (21 ms) 68: [----------] 6 tests from MdrunTerminationTest (136 ms total) 68: 68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.906 nm, buffer size 0.206 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.892 nm, buffer size 0.192 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 198.4 68: (ns/day) (hour/ns) 68: Performance: 209.338 0.115 68: trr version: GMX_trn_file (double precision) 68: 68: 68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (12 ms) 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.906 nm, buffer size 0.206 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.892 nm, buffer size 0.192 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.008 199.4 68: (ns/day) (hour/ns) 68: Performance: 193.662 0.124 68: 68: 68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (11 ms) 68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (24 ms total) 68: 68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.008 199.1 68: (ns/day) (hour/ns) 68: Performance: 192.026 0.125 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.2 68: (ns/day) (hour/ns) 68: Performance: 96.674 0.248 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.007 199.1 68: (ns/day) (hour/ns) 68: Performance: 116.740 0.206 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (31 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.012 0.006 198.9 68: (ns/day) (hour/ns) 68: Performance: 243.521 0.099 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 199.3 68: (ns/day) (hour/ns) 68: Performance: 89.982 0.267 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 199.3 68: (ns/day) (hour/ns) 68: Performance: 90.943 0.264 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (32 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.022 0.011 199.6 68: (ns/day) (hour/ns) 68: Performance: 132.179 0.182 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.020 0.010 199.6 68: (ns/day) (hour/ns) 68: Performance: 77.424 0.310 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.022 0.011 199.4 68: (ns/day) (hour/ns) 68: Performance: 69.872 0.343 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (43 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.6 68: (ns/day) (hour/ns) 68: Performance: 161.255 0.149 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.010 199.7 68: (ns/day) (hour/ns) 68: Performance: 81.364 0.295 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.020 0.010 199.3 68: (ns/day) (hour/ns) 68: Performance: 75.822 0.317 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (42 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.713 nm, buffer size 0.013 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.713 nm, buffer size 0.013 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.024 0.012 199.4 68: (ns/day) (hour/ns) 68: Performance: 119.830 0.200 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.007 198.8 68: (ns/day) (hour/ns) 68: Performance: 115.316 0.208 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.1 68: (ns/day) (hour/ns) 68: Performance: 84.992 0.282 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (41 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.711 nm, buffer size 0.011 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.709 nm, buffer size 0.009 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.711 nm, buffer size 0.011 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.709 nm, buffer size 0.009 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.0 68: (ns/day) (hour/ns) 68: Performance: 187.606 0.128 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.007 199.2 68: (ns/day) (hour/ns) 68: Performance: 116.686 0.206 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 199.0 68: (ns/day) (hour/ns) 68: Performance: 90.731 0.265 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (36 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 199.4 68: (ns/day) (hour/ns) 68: Performance: 168.308 0.143 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 199.3 68: (ns/day) (hour/ns) 68: Performance: 90.956 0.264 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 199.3 68: (ns/day) (hour/ns) 68: Performance: 110.567 0.217 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (34 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.009 199.5 68: (ns/day) (hour/ns) 68: Performance: 155.818 0.154 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.011 0.005 199.0 68: (ns/day) (hour/ns) 68: Performance: 143.406 0.167 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 199.3 68: (ns/day) (hour/ns) 68: Performance: 90.474 0.265 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (34 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.906 nm, buffer size 0.206 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.892 nm, buffer size 0.192 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.906 nm, buffer size 0.206 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.892 nm, buffer size 0.192 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 198.9 68: (ns/day) (hour/ns) 68: Performance: 205.813 0.117 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.027 0.013 199.5 68: (ns/day) (hour/ns) 68: Performance: 58.122 0.413 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.3 68: (ns/day) (hour/ns) 68: Performance: 85.502 0.281 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (40 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.886 nm, buffer size 0.186 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.872 nm, buffer size 0.172 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.886 nm, buffer size 0.186 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.872 nm, buffer size 0.172 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.2 68: (ns/day) (hour/ns) 68: Performance: 180.928 0.133 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.2 68: (ns/day) (hour/ns) 68: Performance: 95.726 0.251 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.011 0.006 198.9 68: (ns/day) (hour/ns) 68: Performance: 140.594 0.171 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (31 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.906 nm, buffer size 0.206 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.892 nm, buffer size 0.192 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.906 nm, buffer size 0.206 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.892 nm, buffer size 0.192 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.006 199.3 68: (ns/day) (hour/ns) 68: Performance: 229.933 0.104 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.007 199.5 68: (ns/day) (hour/ns) 68: Performance: 104.321 0.230 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.008 199.4 68: (ns/day) (hour/ns) 68: Performance: 91.486 0.262 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (31 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.886 nm, buffer size 0.186 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.872 nm, buffer size 0.172 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.886 nm, buffer size 0.186 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.872 nm, buffer size 0.172 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.4 68: (ns/day) (hour/ns) 68: Performance: 182.601 0.131 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.6 68: (ns/day) (hour/ns) 68: Performance: 95.740 0.251 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.009 199.5 68: (ns/day) (hour/ns) 68: Performance: 82.463 0.291 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (37 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.733 0.367 200.0 68: (ns/day) (hour/ns) 68: Performance: 4.006 5.992 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.137 0.068 199.9 68: (ns/day) (hour/ns) 68: Performance: 11.367 2.111 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.008 199.2 68: (ns/day) (hour/ns) 68: Performance: 93.592 0.256 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (454 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.730 nm, buffer size 0.030 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.730 nm, buffer size 0.030 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 199.3 68: (ns/day) (hour/ns) 68: Performance: 171.227 0.140 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 199.1 68: (ns/day) (hour/ns) 68: Performance: 112.621 0.213 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.007 199.2 68: (ns/day) (hour/ns) 68: Performance: 105.233 0.228 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (37 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.760 nm, buffer size 0.060 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.760 nm, buffer size 0.060 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.009 199.4 68: (ns/day) (hour/ns) 68: Performance: 156.503 0.153 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 199.4 68: (ns/day) (hour/ns) 68: Performance: 89.422 0.268 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 199.3 68: (ns/day) (hour/ns) 68: Performance: 106.878 0.225 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (35 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.757 nm, buffer size 0.057 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.752 nm, buffer size 0.052 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.757 nm, buffer size 0.057 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.752 nm, buffer size 0.052 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 199.2 68: (ns/day) (hour/ns) 68: Performance: 214.677 0.112 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.012 0.006 199.1 68: (ns/day) (hour/ns) 68: Performance: 131.751 0.182 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.008 199.3 68: (ns/day) (hour/ns) 68: Performance: 92.709 0.259 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (30 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 68: NVE simulation: will use the initial temperature of 456.887 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 6 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 68: NVE simulation: will use the initial temperature of 456.887 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 6 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps. 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.742 nm, buffer size 0.042 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.737 nm, buffer size 0.037 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.742 nm, buffer size 0.042 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.737 nm, buffer size 0.037 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.022 0.011 199.1 68: (ns/day) (hour/ns) 68: Performance: 132.193 0.182 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.0 68: (ns/day) (hour/ns) 68: Performance: 85.802 0.280 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.020 0.010 198.8 68: (ns/day) (hour/ns) 68: Performance: 75.515 0.318 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (61 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 68: NVE simulation: will use the initial temperature of 456.887 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 6 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 68: NVE simulation: will use the initial temperature of 456.887 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 6 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps. 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 456.887 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.731 nm, buffer size 0.031 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 456.887 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.731 nm, buffer size 0.031 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 199.0 68: (ns/day) (hour/ns) 68: Performance: 169.270 0.142 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 198.9 68: (ns/day) (hour/ns) 68: Performance: 95.438 0.251 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.008 198.7 68: (ns/day) (hour/ns) 68: Performance: 100.508 0.239 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (50 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 68: NVE simulation: will use the initial temperature of 456.887 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 6 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 68: NVE simulation: will use the initial temperature of 456.887 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 6 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps. 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.742 nm, buffer size 0.042 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.737 nm, buffer size 0.037 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.742 nm, buffer size 0.042 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.737 nm, buffer size 0.037 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 198.4 68: (ns/day) (hour/ns) 68: Performance: 201.861 0.119 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 197.9 68: (ns/day) (hour/ns) 68: Performance: 112.628 0.213 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 198.4 68: (ns/day) (hour/ns) 68: Performance: 95.354 0.252 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (47 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 68: NVE simulation: will use the initial temperature of 456.887 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 6 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 68: NVE simulation: will use the initial temperature of 456.887 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 6 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps. 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 456.887 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.731 nm, buffer size 0.031 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 456.887 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.731 nm, buffer size 0.031 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.008 198.6 68: (ns/day) (hour/ns) 68: Performance: 173.450 0.138 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.007 198.5 68: (ns/day) (hour/ns) 68: Performance: 119.596 0.201 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.007 198.5 68: (ns/day) (hour/ns) 68: Performance: 116.001 0.207 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (47 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 5 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 5 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps. 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.754 nm, buffer size 0.054 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.754 nm, buffer size 0.054 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 198.7 68: (ns/day) (hour/ns) 68: Performance: 176.922 0.136 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 198.7 68: (ns/day) (hour/ns) 68: Performance: 109.641 0.219 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.014 0.007 198.2 68: (ns/day) (hour/ns) 68: Performance: 108.771 0.221 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (72 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 5 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 5 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 80, rlist from 0.743 to 0.847 68: 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps. 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.747 nm, buffer size 0.047 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.747 nm, buffer size 0.047 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.020 0.010 199.0 68: (ns/day) (hour/ns) 68: Performance: 145.672 0.165 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 80, rlist from 0.743 to 0.847 68: 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.024 0.012 199.1 68: (ns/day) (hour/ns) 68: Performance: 65.456 0.367 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 80, rlist from 0.743 to 0.846 68: 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.0 68: (ns/day) (hour/ns) 68: Performance: 86.249 0.278 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (165 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 5 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 5 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps. 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.733 nm, buffer size 0.033 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.729 nm, buffer size 0.029 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.733 nm, buffer size 0.033 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.729 nm, buffer size 0.029 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.021 0.011 199.1 68: (ns/day) (hour/ns) 68: Performance: 136.586 0.176 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 199.1 68: (ns/day) (hour/ns) 68: Performance: 88.565 0.271 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.021 0.010 199.2 68: (ns/day) (hour/ns) 68: Performance: 74.229 0.323 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (76 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 5 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: 68: NOTE 3 [file unknown]: 68: You are using constraints on all bonds, whereas the forcefield has been 68: parametrized only with constraints involving hydrogen atoms. We suggest 68: using constraints = h-bonds instead, this will also improve performance. 68: 68: Number of degrees of freedom in T-Coupling group System is 23.00 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 68: There are 9 non-linear virtual site constructions. Their contribution to 68: the energy error is approximated. In most cases this does not affect the 68: error significantly. 68: 68: 68: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 5 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 68: 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps. 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.728 nm, buffer size 0.028 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.724 nm, buffer size 0.024 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 68: 68: turning all bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 68: 68: Cleaning up constraints and constant bonded interactions with virtual sites 68: 68: Removed 18 Angles with virtual sites, 21 left 68: 68: Removed 10 Proper Dih.s with virtual sites, 44 left 68: 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.728 nm, buffer size 0.028 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.724 nm, buffer size 0.024 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.1 68: (ns/day) (hour/ns) 68: Performance: 159.903 0.150 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 68: 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.026 0.013 199.2 68: (ns/day) (hour/ns) 68: Performance: 59.425 0.404 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 68: 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.027 0.014 199.3 68: (ns/day) (hour/ns) 68: Performance: 56.727 0.423 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (104 ms) 68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (1623 ms total) 68: 68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: NVE simulation: will use the initial temperature of 294.908 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: NVE simulation: will use the initial temperature of 294.908 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps. 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.020 0.010 198.8 68: (ns/day) (hour/ns) 68: Performance: 147.960 0.162 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.009 198.4 68: (ns/day) (hour/ns) 68: Performance: 82.880 0.290 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.010 198.6 68: (ns/day) (hour/ns) 68: Performance: 79.874 0.300 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (53 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: NVE simulation: will use the initial temperature of 294.908 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: NVE simulation: will use the initial temperature of 294.908 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps. 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 294.908 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.756 nm, buffer size 0.056 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 294.908 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.756 nm, buffer size 0.056 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.024 0.012 199.1 68: (ns/day) (hour/ns) 68: Performance: 123.921 0.194 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.008 198.1 68: (ns/day) (hour/ns) 68: Performance: 99.515 0.241 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 198.1 68: (ns/day) (hour/ns) 68: Performance: 88.053 0.273 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (52 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: NVE simulation: will use the initial temperature of 294.908 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: NVE simulation: will use the initial temperature of 294.908 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps. 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.024 0.012 199.6 68: (ns/day) (hour/ns) 68: Performance: 120.399 0.199 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.033 0.017 199.8 68: (ns/day) (hour/ns) 68: Performance: 46.810 0.513 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.022 0.011 199.3 68: (ns/day) (hour/ns) 68: Performance: 71.377 0.336 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (63 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: NVE simulation: will use the initial temperature of 294.908 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: NVE simulation: will use the initial temperature of 294.908 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 4 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps. 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 294.908 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.756 nm, buffer size 0.056 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 294.908 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.756 nm, buffer size 0.056 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.027 0.014 199.6 68: (ns/day) (hour/ns) 68: Performance: 108.501 0.221 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.035 0.017 199.6 68: (ns/day) (hour/ns) 68: Performance: 44.645 0.538 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.049 0.024 199.4 68: (ns/day) (hour/ns) 68: Performance: 31.812 0.754 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (79 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps. 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.732 nm, buffer size 0.032 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.732 nm, buffer size 0.032 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.024 0.012 199.2 68: (ns/day) (hour/ns) 68: Performance: 120.381 0.199 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.022 0.011 198.7 68: (ns/day) (hour/ns) 68: Performance: 69.509 0.345 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.021 0.011 199.0 68: (ns/day) (hour/ns) 68: Performance: 73.870 0.325 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (78 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps. 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.036 0.018 199.4 68: (ns/day) (hour/ns) 68: Performance: 81.518 0.294 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.021 0.010 198.5 68: (ns/day) (hour/ns) 68: Performance: 74.084 0.324 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.025 0.012 199.1 68: (ns/day) (hour/ns) 68: Performance: 62.634 0.383 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (188 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps. 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.026 0.013 199.0 68: (ns/day) (hour/ns) 68: Performance: 114.066 0.210 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.021 0.011 198.4 68: (ns/day) (hour/ns) 68: Performance: 73.576 0.326 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.026 0.013 199.2 68: (ns/day) (hour/ns) 68: Performance: 60.654 0.396 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (79 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps. 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.756 nm, buffer size 0.056 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.756 nm, buffer size 0.056 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.021 0.011 199.1 68: (ns/day) (hour/ns) 68: Performance: 138.335 0.173 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.028 0.014 198.9 68: (ns/day) (hour/ns) 68: Performance: 54.618 0.439 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.025 0.013 199.2 68: (ns/day) (hour/ns) 68: Performance: 61.960 0.387 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (89 ms) 68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (685 ms total) 68: 68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.456 0.228 199.9 68: (ns/day) (hour/ns) 68: Performance: 6.440 3.727 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.010 199.2 68: (ns/day) (hour/ns) 68: Performance: 80.107 0.300 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 198.9 68: (ns/day) (hour/ns) 68: Performance: 88.656 0.271 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (305 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.022 0.011 199.4 68: (ns/day) (hour/ns) 68: Performance: 134.820 0.178 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.3 68: (ns/day) (hour/ns) 68: Performance: 85.480 0.281 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.3 68: (ns/day) (hour/ns) 68: Performance: 85.691 0.280 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (43 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 68: 1 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 68: 1 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.008 199.2 68: (ns/day) (hour/ns) 68: Performance: 173.041 0.139 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.008 199.3 68: (ns/day) (hour/ns) 68: Performance: 92.420 0.260 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.008 199.2 68: (ns/day) (hour/ns) 68: Performance: 91.899 0.261 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (37 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 68: 1 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 68: 1 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.022 0.011 199.3 68: (ns/day) (hour/ns) 68: Performance: 133.196 0.180 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 198.8 68: (ns/day) (hour/ns) 68: Performance: 85.603 0.280 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.008 198.7 68: (ns/day) (hour/ns) 68: Performance: 92.203 0.260 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (42 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.023 0.012 199.4 68: (ns/day) (hour/ns) 68: Performance: 124.903 0.192 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.009 199.2 68: (ns/day) (hour/ns) 68: Performance: 82.415 0.291 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.022 0.011 198.7 68: (ns/day) (hour/ns) 68: Performance: 71.240 0.337 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (45 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.022 0.011 199.4 68: (ns/day) (hour/ns) 68: Performance: 135.576 0.177 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.020 0.010 199.4 68: (ns/day) (hour/ns) 68: Performance: 78.503 0.306 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.023 0.011 199.0 68: (ns/day) (hour/ns) 68: Performance: 68.657 0.350 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (45 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.172 0.086 199.9 68: (ns/day) (hour/ns) 68: Performance: 17.065 1.406 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.055 0.027 199.7 68: (ns/day) (hour/ns) 68: Performance: 28.460 0.843 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.026 0.013 199.2 68: (ns/day) (hour/ns) 68: Performance: 60.351 0.398 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (138 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.055 0.028 199.6 68: (ns/day) (hour/ns) 68: Performance: 53.126 0.452 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.036 0.018 199.6 68: (ns/day) (hour/ns) 68: Performance: 43.108 0.557 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.020 0.010 199.2 68: (ns/day) (hour/ns) 68: Performance: 78.129 0.307 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (68 ms) 68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (726 ms total) 68: 68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.0 68: (ns/day) (hour/ns) 68: Performance: 181.045 0.133 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.008 199.1 68: (ns/day) (hour/ns) 68: Performance: 93.770 0.256 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 198.7 68: (ns/day) (hour/ns) 68: Performance: 97.219 0.247 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (38 ms) 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.026 0.013 199.6 68: (ns/day) (hour/ns) 68: Performance: 114.829 0.209 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.6 68: (ns/day) (hour/ns) 68: Performance: 84.344 0.285 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.021 0.011 199.4 68: (ns/day) (hour/ns) 68: Performance: 72.658 0.330 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (46 ms) 68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (84 ms total) 68: 68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.023 0.011 199.2 68: (ns/day) (hour/ns) 68: Performance: 129.853 0.185 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.2 68: (ns/day) (hour/ns) 68: Performance: 83.903 0.286 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 199.2 68: (ns/day) (hour/ns) 68: Performance: 89.027 0.270 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (39 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.1 68: (ns/day) (hour/ns) 68: Performance: 181.632 0.132 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.007 199.0 68: (ns/day) (hour/ns) 68: Performance: 115.365 0.208 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.008 199.2 68: (ns/day) (hour/ns) 68: Performance: 103.085 0.233 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (34 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 68: 1 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 68: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 68: 1 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.1 68: (ns/day) (hour/ns) 68: Performance: 177.268 0.135 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.1 68: (ns/day) (hour/ns) 68: Performance: 98.460 0.244 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.007 198.5 68: (ns/day) (hour/ns) 68: Performance: 117.084 0.205 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (37 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 68: 1 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 68: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 68: 1 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.015 0.008 199.1 68: (ns/day) (hour/ns) 68: Performance: 188.709 0.127 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.012 0.006 198.9 68: (ns/day) (hour/ns) 68: Performance: 125.727 0.191 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.2 68: (ns/day) (hour/ns) 68: Performance: 98.707 0.243 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (31 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.021 0.011 199.6 68: (ns/day) (hour/ns) 68: Performance: 137.772 0.174 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.025 0.012 199.7 68: (ns/day) (hour/ns) 68: Performance: 63.201 0.380 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.024 0.012 199.5 68: (ns/day) (hour/ns) 68: Performance: 64.094 0.374 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (49 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.009 199.6 68: (ns/day) (hour/ns) 68: Performance: 155.614 0.154 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.021 0.011 199.7 68: (ns/day) (hour/ns) 68: Performance: 73.020 0.329 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.010 199.4 68: (ns/day) (hour/ns) 68: Performance: 80.287 0.299 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (39 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.020 0.010 199.6 68: (ns/day) (hour/ns) 68: Performance: 150.112 0.160 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.023 0.012 199.7 68: (ns/day) (hour/ns) 68: Performance: 66.602 0.360 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.016 0.008 199.0 68: (ns/day) (hour/ns) 68: Performance: 94.640 0.254 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (41 ms) 68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (273 ms total) 68: 68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 68: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: MTTK coupling is deprecated and will soon be removed 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: MTTK coupling is deprecated and will soon be removed 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.046 0.023 199.6 68: (ns/day) (hour/ns) 68: Performance: 63.519 0.378 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.058 0.029 199.7 68: (ns/day) (hour/ns) 68: Performance: 26.658 0.900 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.026 0.013 199.1 68: (ns/day) (hour/ns) 68: Performance: 59.328 0.405 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (91 ms) 68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (91 ms total) 68: 68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Pull group 1 'FirstWaterMolecule' has 3 atoms 68: Pull group 2 'SecondWaterMolecule' has 3 atoms 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: Pull group natoms pbc atom distance at start reference at t=0 68: 1 3 2 68: 2 3 5 1.112 nm 1.000 nm 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Pull group 1 'FirstWaterMolecule' has 3 atoms 68: Pull group 2 'SecondWaterMolecule' has 3 atoms 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: Pull group natoms pbc atom distance at start reference at t=0 68: 1 3 2 68: 2 3 5 1.112 nm 1.000 nm 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.877 nm, buffer size 0.177 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.862 nm, buffer size 0.162 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.877 nm, buffer size 0.177 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.862 nm, buffer size 0.162 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.032 0.016 199.3 68: (ns/day) (hour/ns) 68: Performance: 92.572 0.259 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.037 0.018 199.5 68: (ns/day) (hour/ns) 68: Performance: 42.259 0.568 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.027 0.014 199.4 68: (ns/day) (hour/ns) 68: Performance: 56.591 0.424 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (70 ms) 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Pull group 1 'FirstWaterMolecule' has 3 atoms 68: Pull group 2 'SecondWaterMolecule' has 3 atoms 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: Pull group natoms pbc atom distance at start reference at t=0 68: 1 3 2 68: 2 3 5 1.112 nm 1.000 nm 68: 68: There were 3 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Pull group 1 'FirstWaterMolecule' has 3 atoms 68: Pull group 2 'SecondWaterMolecule' has 3 atoms 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: Pull group natoms pbc atom distance at start reference at t=0 68: 1 3 2 68: 2 3 5 1.112 nm 1.000 nm 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps. 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.877 nm, buffer size 0.177 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.862 nm, buffer size 0.162 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.877 nm, buffer size 0.177 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.862 nm, buffer size 0.162 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.036 0.018 199.7 68: (ns/day) (hour/ns) 68: Performance: 81.778 0.293 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.041 0.021 199.7 68: (ns/day) (hour/ns) 68: Performance: 37.566 0.639 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.041 0.020 199.6 68: (ns/day) (hour/ns) 68: Performance: 38.223 0.628 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (71 ms) 68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (142 ms total) 68: 68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 68: Setting the AWH bias MC random seed to -541065219 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Pull group 1 'C_&_r_1' has 1 atoms 68: Pull group 2 'N_&_r_2' has 1 atoms 68: Pull group 3 'CA' has 1 atoms 68: Pull group 4 'C_&_r_2' has 1 atoms 68: Pull group 5 'N_&_r_3' has 1 atoms 68: Number of degrees of freedom in T-Coupling group System is 51.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: Pull group natoms pbc atom distance at start reference at t=0 68: 1 1 0 68: 2 1 0 179.098 deg 0.000 deg 68: 2 1 0 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs 68: Setting the AWH bias MC random seed to -570429697 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Pull group 1 'C_&_r_1' has 1 atoms 68: Pull group 2 'N_&_r_2' has 1 atoms 68: Pull group 3 'CA' has 1 atoms 68: Pull group 4 'C_&_r_2' has 1 atoms 68: Pull group 5 'N_&_r_3' has 1 atoms 68: Number of degrees of freedom in T-Coupling group System is 51.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: Pull group natoms pbc atom distance at start reference at t=0 68: 1 1 0 68: 2 1 0 179.098 deg 0.000 deg 68: 2 1 0 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine-dipeptide' 68: 16 steps, 0.0 ps. 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.051 0.026 199.3 68: (ns/day) (hour/ns) 68: Performance: 57.144 0.420 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine-dipeptide' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.039 0.020 198.9 68: (ns/day) (hour/ns) 68: Performance: 39.845 0.602 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine-dipeptide' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.042 0.021 199.3 68: (ns/day) (hour/ns) 68: Performance: 36.545 0.657 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (101 ms) 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: Setting the AWH bias MC random seed to 1072675230 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Pull group 1 'C_&_r_1' has 1 atoms 68: Pull group 2 'N_&_r_2' has 1 atoms 68: Pull group 3 'CA' has 1 atoms 68: Pull group 4 'C_&_r_2' has 1 atoms 68: Pull group 5 'N_&_r_3' has 1 atoms 68: Number of degrees of freedom in T-Coupling group System is 51.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: Pull group natoms pbc atom distance at start reference at t=0 68: 1 1 0 68: 2 1 0 179.098 deg 0.000 deg 68: 2 1 0 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs 68: Setting the AWH bias MC random seed to -1409298502 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Pull group 1 'C_&_r_1' has 1 atoms 68: Pull group 2 'N_&_r_2' has 1 atoms 68: Pull group 3 'CA' has 1 atoms 68: Pull group 4 'C_&_r_2' has 1 atoms 68: Pull group 5 'N_&_r_3' has 1 atoms 68: Number of degrees of freedom in T-Coupling group System is 51.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: Pull group natoms pbc atom distance at start reference at t=0 68: 1 1 0 68: 2 1 0 179.098 deg 0.000 deg 68: 2 1 0 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine-dipeptide' 68: 16 steps, 0.0 ps. 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: 68: Generated 2145 of the 2145 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.056 0.028 199.4 68: (ns/day) (hour/ns) 68: Performance: 52.445 0.458 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine-dipeptide' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.041 0.021 198.9 68: (ns/day) (hour/ns) 68: Performance: 37.882 0.634 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine-dipeptide' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.039 0.020 198.7 68: (ns/day) (hour/ns) 68: Performance: 39.729 0.604 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (103 ms) 68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (204 ms total) 68: 68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 68: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 2 NOTEs 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 79.00 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps. 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: Generated 2485 of the 2485 non-bonded parameter combinations 68: 68: Generated 2485 of the 2485 1-4 parameter combinations 68: 68: Excluding 3 bonded neighbours molecule type 'nonanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.034 0.017 199.7 68: (ns/day) (hour/ns) 68: Performance: 86.352 0.278 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 8 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.025 0.013 199.5 68: (ns/day) (hour/ns) 68: Performance: 61.792 0.388 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun '30 atom system in water' 68: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.029 0.015 199.1 68: (ns/day) (hour/ns) 68: Performance: 53.293 0.450 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (88 ms) 68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (88 ms total) 68: 68: [----------] 3 tests from Checking/InitialConstraintsTest 68: [ RUN ] Checking/InitialConstraintsTest.Works/0 68: Number of degrees of freedom in T-Coupling group rest is 11.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_input.mdp]: 68: NVE simulation: will use the initial temperature of 1141.954 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. 68: Setting the LD random seed to -268976162 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.0001 kJ/mol/ps at 1141.95 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.126 nm, buffer size 0.126 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.110 nm, buffer size 0.110 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.010 0.005 197.6 68: (ns/day) (hour/ns) 68: Performance: 32.879 0.730 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (10 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/1 68: Number of degrees of freedom in T-Coupling group rest is 11.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_input.mdp]: 68: NVE simulation: will use the initial temperature of 1141.954 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. 68: Setting the LD random seed to 1542027191 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.0001 kJ/mol/ps at 1141.95 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.126 nm, buffer size 0.126 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.110 nm, buffer size 0.110 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.013 0.006 199.2 68: (ns/day) (hour/ns) 68: Performance: 26.593 0.902 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (11 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: 68: Integrator method md-vv-avek is implemented primarily for validation 68: purposes; for molecular dynamics, you should probably be using md or 68: md-vv 68: 68: Number of degrees of freedom in T-Coupling group rest is 11.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: 68: NVE simulation: will use the initial temperature of 1141.954 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. 68: Setting the LD random seed to -316833797 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: turning H bonds into constraints... 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: turning H bonds into constraints... 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.0001 kJ/mol/ps at 1141.95 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.126 nm, buffer size 0.126 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.110 nm, buffer size 0.110 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.011 0.005 197.9 68: (ns/day) (hour/ns) 68: Performance: 32.154 0.746 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (11 ms) 68: [----------] 3 tests from Checking/InitialConstraintsTest (34 ms total) 68: 68: [----------] Global test environment tear-down 68: [==========] 76 tests from 13 test suites ran. (4478 ms total) 68: [ PASSED ] 76 tests. 68/92 Test #68: MdrunIOTests .............................. Passed 4.49 sec test 69 Start 69: MdrunTestsOneRank 69: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-test "-ntomp" "2" "-ntmpi" "1" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunTestsOneRank.xml" 69: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 69: Test timeout computed to be: 600 69: [==========] Running 29 tests from 8 test suites. 69: [----------] Global test environment set-up. 69: [----------] 1 test from CompelTest 69: [ RUN ] CompelTest.SwapCanRun 69: Generating 1-4 interactions: fudge = 0.5 69: Split0 group 'Ch0' contains 83 atoms. 69: Split1 group 'Ch1' contains 83 atoms. 69: Solvent group 'SOL' contains 11931 atoms. 69: Swap group 'NA+' contains 19 atoms. 69: Swap group 'CL-' contains 19 atoms. 69: Number of degrees of freedom in T-Coupling group System is 27869.00 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 69: Removing center of mass motion in the presence of position restraints 69: might cause artifacts. When you are using position restraints to 69: equilibrate a macro-molecule, the artifacts are usually negligible. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 2 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Update groups can not be used for this system because there are three or more consecutively coupled constraints 69: 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: SWAP: Determining initial numbers of ions per compartment. 69: SWAP: Setting pointers for checkpoint writing 69: SWAP: Channel 0 flux history for ion type NA+ (charge 1): 0 molecules 69: SWAP: Channel 1 flux history for ion type NA+ (charge 1): 0 molecules 69: SWAP: Channel 0 flux history for ion type CL- (charge -1): 0 molecules 69: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 69: starting mdrun 'Channel_coco in octane membrane' 69: 2 steps, 0.0 ps. 69: Setting the LD random seed to 1073533399 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: 69: Generated 330891 of the 330891 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'Protein' 69: 69: turning all bonds into constraints... 69: 69: Excluding 3 bonded neighbours molecule type 'OCT' 69: 69: turning all bonds into constraints... 69: 69: Excluding 1 bonded neighbours molecule type 'NA' 69: 69: turning all bonds into constraints... 69: 69: Excluding 1 bonded neighbours molecule type 'CL' 69: 69: turning all bonds into constraints... 69: 69: Excluding 3 bonded neighbours molecule type 'Protein' 69: 69: Excluding 3 bonded neighbours molecule type 'OCT' 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: turning all bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/OctaneSandwich.gro' 69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 69: 69: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 1 Mb of data 69: 69: Writing final coordinates. 69: 69: NOTE: 31 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.313 0.156 199.9 69: (ns/day) (hour/ns) 69: Performance: 8.286 2.897 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 69: 69: Update groups can not be used for this system because there are three or more consecutively coupled constraints 69: 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: SWAP: Setting pointers for checkpoint writing 69: SWAP: Copying channel fluxes from checkpoint file data 69: SWAP: Channel 0 flux history for ion type NA+ (charge 1): 0 molecules 69: SWAP: Channel 1 flux history for ion type NA+ (charge 1): 0 molecules 69: SWAP: Channel 0 flux history for ion type CL- (charge -1): 0 molecules 69: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 69: starting mdrun 'Channel_coco in octane membrane' 69: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.445 0.223 199.9 69: (ns/day) (hour/ns) 69: Performance: 5.821 4.123 69: [ OK ] CompelTest.SwapCanRun (778 ms) 69: [----------] 1 test from CompelTest (778 ms total) 69: 69: [----------] 6 tests from BondedInteractionsTest 69: [ RUN ] BondedInteractionsTest.NormalBondWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_input.mdp]: 69: For a correct single-point energy evaluation with nsteps = 0, use 69: continuation = yes to avoid constraining the input coordinates. 69: 69: 69: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 69: In moleculetype 'butane' 2 atoms are not bound by a potential or 69: constraint to any other atom in the same moleculetype. Although 69: technically this might not cause issues in a simulation, this often means 69: that the user forgot to add a bond/potential/constraint or put multiple 69: molecules in the same moleculetype definition by mistake. Run with -v to 69: get information for each atom. 69: 69: Number of degrees of freedom in T-Coupling group rest is 9.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_input.mdp]: 69: NVE simulation with an initial temperature of zero: will use a Verlet 69: buffer of 10%. Check your energy drift! 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 69: 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: 69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.000 0.000 186.6 69: (ns/day) (hour/ns) 69: Performance: 391.348 0.061 69: Setting the LD random seed to 2146377532 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'butane' 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 69: For a correct single-point energy evaluation with nsteps = 0, use 69: continuation = yes to avoid constraining the input coordinates. 69: 69: 69: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 69: In moleculetype 'butane' 2 atoms are not bound by a potential or 69: constraint to any other atom in the same moleculetype. Although 69: technically this might not cause issues in a simulation, this often means 69: that the user forgot to add a bond/potential/constraint or put multiple 69: molecules in the same moleculetype definition by mistake. Run with -v to 69: get information for each atom. 69: 69: Number of degrees of freedom in T-Coupling group rest is 9.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 69: NVE simulation with an initial temperature of zero: will use a Verlet 69: buffer of 10%. Check your energy drift! 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 69: 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: 69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.000 0.000 186.4 69: (ns/day) (hour/ns) 69: Performance: 425.838 0.056 69: Setting the LD random seed to -306186306 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'butane' 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) 69: [ RUN ] BondedInteractionsTest.NormalAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 69: For a correct single-point energy evaluation with nsteps = 0, use 69: continuation = yes to avoid constraining the input coordinates. 69: 69: 69: NOTE 2 [file BondedInteractionsTest_NormalAngleWorks_butane1.top, line 31]: 69: In moleculetype 'butane' 4 atoms are not bound by a potential or 69: constraint to any other atom in the same moleculetype. Although 69: technically this might not cause issues in a simulation, this often means 69: that the user forgot to add a bond/potential/constraint or put multiple 69: molecules in the same moleculetype definition by mistake. Run with -v to 69: get information for each atom. 69: 69: Number of degrees of freedom in T-Coupling group rest is 9.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 69: NVE simulation with an initial temperature of zero: will use a Verlet 69: buffer of 10%. Check your energy drift! 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 69: 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: 69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.000 0.000 187.5 69: (ns/day) (hour/ns) 69: Performance: 403.550 0.059 69: Setting the LD random seed to -252004996 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'butane' 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] BondedInteractionsTest.NormalAngleWorks (6 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 69: For a correct single-point energy evaluation with nsteps = 0, use 69: continuation = yes to avoid constraining the input coordinates. 69: 69: 69: NOTE 2 [file BondedInteractionsTest_TabulatedAngleWorks_butane1.top, line 31]: 69: In moleculetype 'butane' 4 atoms are not bound by a potential or 69: constraint to any other atom in the same moleculetype. Although 69: technically this might not cause issues in a simulation, this often means 69: that the user forgot to add a bond/potential/constraint or put multiple 69: molecules in the same moleculetype definition by mistake. Run with -v to 69: get information for each atom. 69: 69: Number of degrees of freedom in T-Coupling group rest is 9.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 69: NVE simulation with an initial temperature of zero: will use a Verlet 69: buffer of 10%. Check your energy drift! 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 69: 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: 69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.000 0.000 187.5 69: (ns/day) (hour/ns) 69: Performance: 426.841 0.056 69: Setting the LD random seed to -1344848993 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'butane' 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) 69: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 69: For a correct single-point energy evaluation with nsteps = 0, use 69: continuation = yes to avoid constraining the input coordinates. 69: 69: 69: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_butane1.top, line 31]: 69: In moleculetype 'butane' 4 atoms are not bound by a potential or 69: constraint to any other atom in the same moleculetype. Although 69: technically this might not cause issues in a simulation, this often means 69: that the user forgot to add a bond/potential/constraint or put multiple 69: molecules in the same moleculetype definition by mistake. Run with -v to 69: get information for each atom. 69: 69: Number of degrees of freedom in T-Coupling group rest is 9.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 69: NVE simulation with an initial temperature of zero: will use a Verlet 69: buffer of 10%. Check your energy drift! 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 69: 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: 69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.000 0.000 187.9 69: (ns/day) (hour/ns) 69: Performance: 423.350 0.057 69: Setting the LD random seed to 1574760383 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'butane' 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (3 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 69: For a correct single-point energy evaluation with nsteps = 0, use 69: continuation = yes to avoid constraining the input coordinates. 69: 69: 69: NOTE 2 [file BondedInteractionsTest_TabulatedDihedralWorks_butane1.top, line 31]: 69: In moleculetype 'butane' 4 atoms are not bound by a potential or 69: constraint to any other atom in the same moleculetype. Although 69: technically this might not cause issues in a simulation, this often means 69: that the user forgot to add a bond/potential/constraint or put multiple 69: molecules in the same moleculetype definition by mistake. Run with -v to 69: get information for each atom. 69: 69: Number of degrees of freedom in T-Coupling group rest is 9.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 69: NVE simulation with an initial temperature of zero: will use a Verlet 69: buffer of 10%. Check your energy drift! 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 69: 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: 69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.000 0.000 185.9 69: (ns/day) (hour/ns) 69: Performance: 482.540 0.050 69: Setting the LD random seed to -52990017 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'butane' 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) 69: [----------] 6 tests from BondedInteractionsTest (27 ms total) 69: 69: [----------] 2 tests from BoxDeformationTest 69: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (10) 69: 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: 69: For a correct single-point energy evaluation with nsteps = 0, use 69: continuation = yes to avoid constraining the input coordinates. 69: 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Argon' 69: 0 steps, 0.0 ps. 69: 69: NOTE: 30 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.000 0.000 166.9 69: (ns/day) (hour/ns) 69: Performance: 944.949 0.025 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -472419137 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: Setting gen_seed to -1139649 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (5 ms) 69: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (10) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: Number of degrees of freedom in T-Coupling group rest is 1293.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: There were 2 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 20 steps, 0.0 ps. 69: Setting the LD random seed to 1825946974 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: 69: Generated 330891 of the 330891 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216.gro' 69: 69: The largest distance between excluded atoms is 0.152 nm between atom 41 and 42 69: Calculating fourier grid dimensions for X Y Z 69: Using a fourier grid of 16x16x16, spacing 0.116 0.116 0.116 69: 69: Estimate for the relative computational load of the PME mesh part: 0.15 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.084 0.042 199.7 69: (ns/day) (hour/ns) 69: Performance: 86.016 0.279 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (348 ms) 69: [----------] 2 tests from BoxDeformationTest (353 ms total) 69: 69: [----------] 1 test from PositionRestraintCommTest 69: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using 69: verlet-buffer-tolerance. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (10) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 69: 13489 atoms are not part of any of the VCM groups 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 69: 13489 atoms are not part of any center of mass motion removal group. 69: This may lead to artifacts. 69: In most cases one should use one group for the whole system. 69: 69: Number of degrees of freedom in T-Coupling group System is 29527.73 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 69: Removing center of mass motion in the presence of position restraints 69: might cause artifacts. When you are using position restraints to 69: equilibrate a macro-molecule, the artifacts are usually negligible. 69: 69: 69: There were 4 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Changing nstlist from 10 to 20, rlist from 0.971 to 1.08 69: 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Channel_coco in octane membrane' 69: 10 steps, 0.0 ps. 69: Setting the LD random seed to -1419116567 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: 69: Generated 330891 of the 330891 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'Protein' 69: 69: Excluding 3 bonded neighbours molecule type 'OCT' 69: 69: Excluding 1 bonded neighbours molecule type 'NA' 69: 69: Excluding 1 bonded neighbours molecule type 'CL' 69: 69: Excluding 3 bonded neighbours molecule type 'Protein' 69: 69: Excluding 3 bonded neighbours molecule type 'OCT' 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/OctaneSandwich.gro' 69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.990 nm, buffer size 0.090 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.965 nm, buffer size 0.065 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: Chain0: 2.207 2.168 7.330 69: Chain1: 2.228 2.186 2.401 69: Chain0: 2.207 2.168 7.330 69: Chain1: 2.228 2.186 2.401 69: 69: This run will generate roughly 1 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.345 0.172 199.9 69: (ns/day) (hour/ns) 69: Performance: 11.021 2.178 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (541 ms) 69: [----------] 1 test from PositionRestraintCommTest (541 ms total) 69: 69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 2 [file ala.top, line 256]: 69: For energy conservation with LINCS, lincs_iter should be 2 or larger. 69: 69: 69: Number of degrees of freedom in T-Coupling group rest is 54.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: The optimal PME mesh load for parallel simulations is below 0.5 69: and for highly parallel simulations between 0.25 and 0.33, 69: for higher performance, increase the cut-off and the PME grid spacing. 69: 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. 69: Setting the LD random seed to 2013265253 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: 69: Generated 2211 of the 2211 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 69: 69: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 69: Calculating fourier grid dimensions for X Y Z 69: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 69: 69: Estimate for the relative computational load of the PME mesh part: 0.94 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.148 0.074 199.7 69: (ns/day) (hour/ns) 69: Performance: 5.829 4.117 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 2 [file ala.top, line 256]: 69: For energy conservation with LINCS, lincs_iter should be 2 or larger. 69: 69: 69: Number of degrees of freedom in T-Coupling group rest is 54.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: The optimal PME mesh load for parallel simulations is below 0.5 69: and for highly parallel simulations between 0.25 and 0.33, 69: for higher performance, increase the cut-off and the PME grid spacing. 69: 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. 69: Setting the LD random seed to -270140443 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: 69: Generated 2211 of the 2211 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 69: 69: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 69: Calculating fourier grid dimensions for X Y Z 69: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 69: 69: Estimate for the relative computational load of the PME mesh part: 0.94 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.023 0.012 199.0 69: (ns/day) (hour/ns) 69: Performance: 36.902 0.650 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) 69: 69: 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (378 ms) 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 2 [file ala.top, line 256]: 69: For energy conservation with LINCS, lincs_iter should be 2 or larger. 69: 69: 69: Number of degrees of freedom in T-Coupling group rest is 54.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: The optimal PME mesh load for parallel simulations is below 0.5 69: and for highly parallel simulations between 0.25 and 0.33, 69: for higher performance, increase the cut-off and the PME grid spacing. 69: 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. 69: Setting the LD random seed to -1091307649 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: 69: Generated 2211 of the 2211 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 69: 69: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 69: Calculating fourier grid dimensions for X Y Z 69: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 69: 69: Estimate for the relative computational load of the PME mesh part: 0.94 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.017 0.009 198.1 69: (ns/day) (hour/ns) 69: Performance: 49.407 0.486 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 2 [file ala.top, line 256]: 69: For energy conservation with LINCS, lincs_iter should be 2 or larger. 69: 69: 69: Number of degrees of freedom in T-Coupling group rest is 54.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: The optimal PME mesh load for parallel simulations is below 0.5 69: and for highly parallel simulations between 0.25 and 0.33, 69: for higher performance, increase the cut-off and the PME grid spacing. 69: 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 69: Can not increase nstlist because an NVE ensemble is used 69: 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. 69: Setting the LD random seed to -9978477 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: 69: Generated 2211 of the 2211 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 69: 69: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 69: Calculating fourier grid dimensions for X Y Z 69: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 69: 69: Estimate for the relative computational load of the PME mesh part: 0.94 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.016 0.008 198.3 69: (ns/day) (hour/ns) 69: Performance: 53.927 0.445 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (44 ms) 69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (422 ms total) 69: 69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: Generating 1-4 interactions: fudge = 0.5 69: Pull group 1 'FirstWaterMolecule' has 3 atoms 69: Pull group 2 'SecondWaterMolecule' has 3 atoms 69: Number of degrees of freedom in T-Coupling group rest is 9.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: Pull group natoms pbc atom distance at start reference at t=0 69: 1 3 2 69: 2 3 5 1.112 nm 1.000 nm 69: 69: There was 1 NOTE 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. 69: Setting the LD random seed to -268982404 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Generated 3 of the 3 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.019 0.010 197.9 69: (ns/day) (hour/ns) 69: Performance: 44.533 0.539 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: Generating 1-4 interactions: fudge = 0.5 69: Pull group 1 'FirstWaterMolecule' has 3 atoms 69: Pull group 2 'SecondWaterMolecule' has 3 atoms 69: Number of degrees of freedom in T-Coupling group rest is 9.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: Pull group natoms pbc atom distance at start reference at t=0 69: 1 3 2 69: 2 3 5 1.112 nm 1.000 nm 69: 69: There was 1 NOTE 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 69: Can not increase nstlist because an NVE ensemble is used 69: 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. 69: Setting the LD random seed to -286331617 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Generated 3 of the 3 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.017 0.009 198.0 69: (ns/day) (hour/ns) 69: Performance: 50.718 0.473 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (31 ms) 69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (31 ms total) 69: 69: [----------] 12 tests from FreezeWorks/FreezeGroupTest 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 69: There are 5 atoms that are fully frozen and part of COMM removal 69: group(s), removing these atoms from the COMM removal group(s) 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 69: There are 3 atoms that are frozen along less then 3 dimensions and part 69: of COMM removal group(s), due to limitations in the code these still 69: contribute to the mass of the COM along frozen dimensions and therefore 69: the COMM correction will be too small. 69: 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 69: NVE simulation: will use the initial temperature of 246.451 K for 69: determining the Verlet buffer size 69: 69: 69: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 5 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Alanine-dipeptide' 69: 8 steps, 0.0 ps. 69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 69: 69: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.015 0.007 198.1 69: (ns/day) (hour/ns) 69: Performance: 105.704 0.227 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (19 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 69: There are 5 atoms that are fully frozen and part of COMM removal 69: group(s), removing these atoms from the COMM removal group(s) 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 69: There are 3 atoms that are frozen along less then 3 dimensions and part 69: of COMM removal group(s), due to limitations in the code these still 69: contribute to the mass of the COM along frozen dimensions and therefore 69: the COMM correction will be too small. 69: 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 69: NVE simulation: will use the initial temperature of 246.451 K for 69: determining the Verlet buffer size 69: 69: 69: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 5 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Alanine-dipeptide' 69: 8 steps, 0.0 ps. 69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 69: 69: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.015 0.008 198.4 69: (ns/day) (hour/ns) 69: Performance: 101.820 0.236 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (19 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 69: There are 5 atoms that are fully frozen and part of COMM removal 69: group(s), removing these atoms from the COMM removal group(s) 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 69: There are 3 atoms that are frozen along less then 3 dimensions and part 69: of COMM removal group(s), due to limitations in the code these still 69: contribute to the mass of the COM along frozen dimensions and therefore 69: the COMM correction will be too small. 69: 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 69: NVE simulation: will use the initial temperature of 246.451 K for 69: determining the Verlet buffer size 69: 69: 69: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 5 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Alanine-dipeptide' 69: 8 steps, 0.0 ps. 69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 69: 69: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.014 0.007 198.5 69: (ns/day) (hour/ns) 69: Performance: 113.242 0.212 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (17 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 69: There are 5 atoms that are fully frozen and part of COMM removal 69: group(s), removing these atoms from the COMM removal group(s) 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 69: There are 3 atoms that are frozen along less then 3 dimensions and part 69: of COMM removal group(s), due to limitations in the code these still 69: contribute to the mass of the COM along frozen dimensions and therefore 69: the COMM correction will be too small. 69: 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 69: NVE simulation: will use the initial temperature of 246.451 K for 69: determining the Verlet buffer size 69: 69: 69: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 5 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Alanine-dipeptide' 69: 8 steps, 0.0 ps. 69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 69: 69: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.014 0.007 198.5 69: (ns/day) (hour/ns) 69: Performance: 110.477 0.217 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (17 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 69: There are 5 atoms that are fully frozen and part of COMM removal 69: group(s), removing these atoms from the COMM removal group(s) 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 69: There are 3 atoms that are frozen along less then 3 dimensions and part 69: of COMM removal group(s), due to limitations in the code these still 69: contribute to the mass of the COM along frozen dimensions and therefore 69: the COMM correction will be too small. 69: 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 69: NVE simulation: will use the initial temperature of 246.451 K for 69: determining the Verlet buffer size 69: 69: 69: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 5 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Alanine-dipeptide' 69: 8 steps, 0.0 ps. 69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 69: 69: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.014 0.007 198.3 69: (ns/day) (hour/ns) 69: Performance: 111.768 0.215 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (17 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 69: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 69: Parrinello-Rahman is not implemented in md-vv. 69: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 69: There are 5 atoms that are fully frozen and part of COMM removal 69: group(s), removing these atoms from the COMM removal group(s) 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 69: There are 3 atoms that are frozen along less then 3 dimensions and part 69: of COMM removal group(s), due to limitations in the code these still 69: contribute to the mass of the COM along frozen dimensions and therefore 69: the COMM correction will be too small. 69: 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 4 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 69: 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Alanine-dipeptide' 69: 8 steps, 0.0 ps. 69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 69: 69: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.012 0.006 198.5 69: (ns/day) (hour/ns) 69: Performance: 126.887 0.189 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (19 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 69: There are 5 atoms that are fully frozen and part of COMM removal 69: group(s), removing these atoms from the COMM removal group(s) 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 69: There are 3 atoms that are frozen along less then 3 dimensions and part 69: of COMM removal group(s), due to limitations in the code these still 69: contribute to the mass of the COM along frozen dimensions and therefore 69: the COMM correction will be too small. 69: 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 4 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 69: 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Alanine-dipeptide' 69: 8 steps, 0.0 ps. 69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 69: 69: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.012 0.006 198.3 69: (ns/day) (hour/ns) 69: Performance: 128.365 0.187 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (19 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 69: There are 5 atoms that are fully frozen and part of COMM removal 69: group(s), removing these atoms from the COMM removal group(s) 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 69: There are 3 atoms that are frozen along less then 3 dimensions and part 69: of COMM removal group(s), due to limitations in the code these still 69: contribute to the mass of the COM along frozen dimensions and therefore 69: the COMM correction will be too small. 69: 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 4 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 69: 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Alanine-dipeptide' 69: 8 steps, 0.0 ps. 69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 69: 69: turning H bonds into constraints... 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 69: 69: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.015 0.008 198.6 69: (ns/day) (hour/ns) 69: Performance: 100.236 0.239 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (21 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 69: There are 5 atoms that are fully frozen and part of COMM removal 69: group(s), removing these atoms from the COMM removal group(s) 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 69: There are 3 atoms that are frozen along less then 3 dimensions and part 69: of COMM removal group(s), due to limitations in the code these still 69: contribute to the mass of the COM along frozen dimensions and therefore 69: the COMM correction will be too small. 69: 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 4 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 69: 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Alanine-dipeptide' 69: 8 steps, 0.0 ps. 69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 69: 69: turning H bonds into constraints... 69: 69: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.015 0.007 198.5 69: (ns/day) (hour/ns) 69: Performance: 106.103 0.226 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (39 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 69: There are 5 atoms that are fully frozen and part of COMM removal 69: group(s), removing these atoms from the COMM removal group(s) 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 69: There are 3 atoms that are frozen along less then 3 dimensions and part 69: of COMM removal group(s), due to limitations in the code these still 69: contribute to the mass of the COM along frozen dimensions and therefore 69: the COMM correction will be too small. 69: 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 4 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 69: 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Alanine-dipeptide' 69: 8 steps, 0.0 ps. 69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 69: 69: turning H bonds into constraints... 69: 69: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.014 0.007 198.3 69: (ns/day) (hour/ns) 69: Performance: 110.540 0.217 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (39 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 69: There are 5 atoms that are fully frozen and part of COMM removal 69: group(s), removing these atoms from the COMM removal group(s) 69: 69: 69: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 69: There are 3 atoms that are frozen along less then 3 dimensions and part 69: of COMM removal group(s), due to limitations in the code these still 69: contribute to the mass of the COM along frozen dimensions and therefore 69: the COMM correction will be too small. 69: 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 4 NOTEs 69: 69: There was 1 WARNING 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 69: 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Alanine-dipeptide' 69: 8 steps, 0.0 ps. 69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 69: 69: turning H bonds into constraints... 69: 69: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.015 0.007 198.2 69: (ns/day) (hour/ns) 69: Performance: 105.291 0.228 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (40 ms) 69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (272 ms total) 69: 69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 69: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: Net Acceleration in X direction, will not be corrected 69: Net Acceleration in Y direction, will not be corrected 69: Net Acceleration in Z direction, will not be corrected 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 8 steps, 0.0 ps. 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Generated 3 of the 3 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: Setting gen_seed to -1402014721 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.014 0.007 198.4 69: (ns/day) (hour/ns) 69: Performance: 216.689 0.111 69: 69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (11 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 69: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 69: Net Acceleration in X direction, will not be corrected 69: Net Acceleration in Y direction, will not be corrected 69: Net Acceleration in Z direction, will not be corrected 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because verlet-buffer-tolerance is not set or used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 8 steps, 0.0 ps. 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Generated 3 of the 3 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: Setting gen_seed to -29254 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.013 0.006 198.5 69: (ns/day) (hour/ns) 69: Performance: 244.811 0.098 69: 69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (10 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 69: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: Net Acceleration in X direction, will not be corrected 69: Net Acceleration in Y direction, will not be corrected 69: Net Acceleration in Z direction, will not be corrected 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 8 steps, 0.0 ps. 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Generated 3 of the 3 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: Setting gen_seed to 1189477755 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.013 0.007 198.5 69: (ns/day) (hour/ns) 69: Performance: 232.449 0.103 69: 69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (11 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of 69: your simulation. 69: 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 69: < 0 69: 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (4) 69: 69: Generating 1-4 interactions: fudge = 0.5 69: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 69: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 69: Net Acceleration in X direction, will not be corrected 69: Net Acceleration in Y direction, will not be corrected 69: Net Acceleration in Z direction, will not be corrected 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because verlet-buffer-tolerance is not set or used 69: Using 1 MPI thread 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 8 steps, 0.0 ps. 69: Generated 3 of the 3 non-bonded parameter combinations 69: 69: Generated 3 of the 3 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: Setting gen_seed to -76097 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.013 0.007 198.9 69: (ns/day) (hour/ns) 69: Performance: 229.950 0.104 69: 69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (11 ms) 69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (45 ms total) 69: 69: [----------] Global test environment tear-down 69: [==========] 29 tests from 8 test suites ran. (2680 ms total) 69: [ PASSED ] 28 tests. 69: [ SKIPPED ] 1 test, listed below: 69: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 69/92 Test #69: MdrunTestsOneRank ......................... Passed 2.69 sec test 70 Start 70: MdrunTestsTwoRanks 70: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-test "-ntomp" "2" "-ntmpi" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunTestsTwoRanks.xml" 70: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 70: Test timeout computed to be: 600 70: [==========] Running 29 tests from 8 test suites. 70: [----------] Global test environment set-up. 70: [----------] 1 test from CompelTest 70: [ RUN ] CompelTest.SwapCanRun 70: Generating 1-4 interactions: fudge = 0.5 70: Split0 group 'Ch0' contains 83 atoms. 70: Split1 group 'Ch1' contains 83 atoms. 70: Solvent group 'SOL' contains 11931 atoms. 70: Swap group 'NA+' contains 19 atoms. 70: Swap group 'CL-' contains 19 atoms. 70: Number of degrees of freedom in T-Coupling group System is 27869.00 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 70: Removing center of mass motion in the presence of position restraints 70: might cause artifacts. When you are using position restraints to 70: equilibrate a macro-molecule, the artifacts are usually negligible. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 2 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Update groups can not be used for this system because there are three or more consecutively coupled constraints 70: 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: SWAP: Determining initial numbers of ions per compartment. 70: SWAP: Setting pointers for checkpoint writing 70: SWAP: Channel 0 flux history for ion type NA+ (charge 1): 0 molecules 70: SWAP: Channel 1 flux history for ion type NA+ (charge 1): 0 molecules 70: SWAP: Channel 0 flux history for ion type CL- (charge -1): 0 molecules 70: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 70: starting mdrun 'Channel_coco in octane membrane' 70: 2 steps, 0.0 ps. 70: Setting the LD random seed to -2102097 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: 70: Generated 330891 of the 330891 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Protein' 70: 70: turning all bonds into constraints... 70: 70: Excluding 3 bonded neighbours molecule type 'OCT' 70: 70: turning all bonds into constraints... 70: 70: Excluding 1 bonded neighbours molecule type 'NA' 70: 70: turning all bonds into constraints... 70: 70: Excluding 1 bonded neighbours molecule type 'CL' 70: 70: turning all bonds into constraints... 70: 70: Excluding 3 bonded neighbours molecule type 'Protein' 70: 70: Excluding 3 bonded neighbours molecule type 'OCT' 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning all bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/OctaneSandwich.gro' 70: 70: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 70: 70: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 1 Mb of data 70: 70: Writing final coordinates. 70: 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. 70: Average load imbalance: 3.0%. 70: The balanceable part of the MD step is 25%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 0.8%. 70: 70: 70: Core t (s) Wall t (s) (%) 70: Time: 4.322 1.081 400.0 70: (ns/day) (hour/ns) 70: Performance: 1.199 20.011 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 70: 70: Update groups can not be used for this system because there are three or more consecutively coupled constraints 70: 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: SWAP: Setting pointers for checkpoint writing 70: SWAP: Copying channel fluxes from checkpoint file data 70: SWAP: Channel 0 flux history for ion type NA+ (charge 1): 0 molecules 70: SWAP: Channel 1 flux history for ion type NA+ (charge 1): 0 molecules 70: SWAP: Channel 0 flux history for ion type CL- (charge -1): 0 molecules 70: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 70: starting mdrun 'Channel_coco in octane membrane' 70: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: NOTE: 15 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.324 0.081 399.5 70: (ns/day) (hour/ns) 70: Performance: 16.001 1.500 70: [ OK ] CompelTest.SwapCanRun (1564 ms) 70: [----------] 1 test from CompelTest (1565 ms total) 70: 70: [----------] 6 tests from BondedInteractionsTest 70: [ RUN ] BondedInteractionsTest.NormalBondWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_input.mdp]: 70: For a correct single-point energy evaluation with nsteps = 0, use 70: continuation = yes to avoid constraining the input coordinates. 70: 70: 70: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 70: In moleculetype 'butane' 2 atoms are not bound by a potential or 70: constraint to any other atom in the same moleculetype. Although 70: technically this might not cause issues in a simulation, this often means 70: that the user forgot to add a bond/potential/constraint or put multiple 70: molecules in the same moleculetype definition by mistake. Run with -v to 70: get information for each atom. 70: 70: Number of degrees of freedom in T-Coupling group rest is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_input.mdp]: 70: NVE simulation with an initial temperature of zero: will use a Verlet 70: buffer of 10%. Check your energy drift! 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 70: 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: 70: NOTE: 22 % of the run time was spent in domain decomposition, 70: 16 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.001 0.000 379.0 70: (ns/day) (hour/ns) 70: Performance: 221.373 0.108 70: Setting the LD random seed to -1828996625 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'butane' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data 70: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 70: For a correct single-point energy evaluation with nsteps = 0, use 70: continuation = yes to avoid constraining the input coordinates. 70: 70: 70: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 70: In moleculetype 'butane' 2 atoms are not bound by a potential or 70: constraint to any other atom in the same moleculetype. Although 70: technically this might not cause issues in a simulation, this often means 70: that the user forgot to add a bond/potential/constraint or put multiple 70: molecules in the same moleculetype definition by mistake. Run with -v to 70: get information for each atom. 70: 70: Number of degrees of freedom in T-Coupling group rest is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 70: NVE simulation with an initial temperature of zero: will use a Verlet 70: buffer of 10%. Check your energy drift! 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 70: 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: 70: NOTE: 22 % of the run time was spent in domain decomposition, 70: 15 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.001 0.000 378.0 70: (ns/day) (hour/ns) 70: Performance: 243.295 0.099 70: Setting the LD random seed to -1317046923 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'butane' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data 70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms) 70: [ RUN ] BondedInteractionsTest.NormalAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 70: For a correct single-point energy evaluation with nsteps = 0, use 70: continuation = yes to avoid constraining the input coordinates. 70: 70: 70: NOTE 2 [file BondedInteractionsTest_NormalAngleWorks_butane1.top, line 31]: 70: In moleculetype 'butane' 4 atoms are not bound by a potential or 70: constraint to any other atom in the same moleculetype. Although 70: technically this might not cause issues in a simulation, this often means 70: that the user forgot to add a bond/potential/constraint or put multiple 70: molecules in the same moleculetype definition by mistake. Run with -v to 70: get information for each atom. 70: 70: Number of degrees of freedom in T-Coupling group rest is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 70: NVE simulation with an initial temperature of zero: will use a Verlet 70: buffer of 10%. Check your energy drift! 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 70: 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: 70: NOTE: 24 % of the run time was spent in domain decomposition, 70: 16 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.001 0.000 377.0 70: (ns/day) (hour/ns) 70: Performance: 240.390 0.100 70: Setting the LD random seed to -263438 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'butane' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data 70: [ OK ] BondedInteractionsTest.NormalAngleWorks (5 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 70: For a correct single-point energy evaluation with nsteps = 0, use 70: continuation = yes to avoid constraining the input coordinates. 70: 70: 70: NOTE 2 [file BondedInteractionsTest_TabulatedAngleWorks_butane1.top, line 31]: 70: In moleculetype 'butane' 4 atoms are not bound by a potential or 70: constraint to any other atom in the same moleculetype. Although 70: technically this might not cause issues in a simulation, this often means 70: that the user forgot to add a bond/potential/constraint or put multiple 70: molecules in the same moleculetype definition by mistake. Run with -v to 70: get information for each atom. 70: 70: Number of degrees of freedom in T-Coupling group rest is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 70: NVE simulation with an initial temperature of zero: will use a Verlet 70: buffer of 10%. Check your energy drift! 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 70: 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: 70: NOTE: 20 % of the run time was spent in domain decomposition, 70: 13 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.001 0.000 377.9 70: (ns/day) (hour/ns) 70: Performance: 235.699 0.102 70: Setting the LD random seed to -270606863 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'butane' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data 70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (5 ms) 70: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 70: For a correct single-point energy evaluation with nsteps = 0, use 70: continuation = yes to avoid constraining the input coordinates. 70: 70: 70: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_butane1.top, line 31]: 70: In moleculetype 'butane' 4 atoms are not bound by a potential or 70: constraint to any other atom in the same moleculetype. Although 70: technically this might not cause issues in a simulation, this often means 70: that the user forgot to add a bond/potential/constraint or put multiple 70: molecules in the same moleculetype definition by mistake. Run with -v to 70: get information for each atom. 70: 70: Number of degrees of freedom in T-Coupling group rest is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 70: NVE simulation with an initial temperature of zero: will use a Verlet 70: buffer of 10%. Check your energy drift! 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 70: 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: 70: NOTE: 23 % of the run time was spent in domain decomposition, 70: 13 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.002 0.000 378.6 70: (ns/day) (hour/ns) 70: Performance: 209.897 0.114 70: Setting the LD random seed to 2136996563 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'butane' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data 70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (5 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 70: For a correct single-point energy evaluation with nsteps = 0, use 70: continuation = yes to avoid constraining the input coordinates. 70: 70: 70: NOTE 2 [file BondedInteractionsTest_TabulatedDihedralWorks_butane1.top, line 31]: 70: In moleculetype 'butane' 4 atoms are not bound by a potential or 70: constraint to any other atom in the same moleculetype. Although 70: technically this might not cause issues in a simulation, this often means 70: that the user forgot to add a bond/potential/constraint or put multiple 70: molecules in the same moleculetype definition by mistake. Run with -v to 70: get information for each atom. 70: 70: Number of degrees of freedom in T-Coupling group rest is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 70: NVE simulation with an initial temperature of zero: will use a Verlet 70: buffer of 10%. Check your energy drift! 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 70: 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: 70: NOTE: 21 % of the run time was spent in domain decomposition, 70: 16 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.001 0.000 378.6 70: (ns/day) (hour/ns) 70: Performance: 229.287 0.105 70: Setting the LD random seed to -69342610 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'butane' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data 70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (5 ms) 70: [----------] 6 tests from BondedInteractionsTest (32 ms total) 70: 70: [----------] 2 tests from BoxDeformationTest 70: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (10) 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: 70: For a correct single-point energy evaluation with nsteps = 0, use 70: continuation = yes to avoid constraining the input coordinates. 70: 70: Number of degrees of freedom in T-Coupling group rest is 33.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 0 steps, 0.0 ps. 70: 70: NOTE: 24 % of the run time was spent in domain decomposition, 70: 21 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.001 0.000 322.2 70: (ns/day) (hour/ns) 70: Performance: 509.150 0.047 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1344275465 70: 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Setting gen_seed to -545841249 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: 70: This run will generate roughly 0 Mb of data 70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (6 ms) 70: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (10) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group rest is 1293.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: There were 2 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 20 steps, 0.0 ps. 70: Setting the LD random seed to -8915975 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: 70: Generated 330891 of the 330891 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216.gro' 70: 70: The largest distance between excluded atoms is 0.152 nm between atom 41 and 42 70: Calculating fourier grid dimensions for X Y Z 70: Using a fourier grid of 16x16x16, spacing 0.116 0.116 0.116 70: 70: Estimate for the relative computational load of the PME mesh part: 0.15 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. 70: Average load imbalance: 0.4%. 70: The balanceable part of the MD step is 63%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 0.2%. 70: 70: 70: Core t (s) Wall t (s) (%) 70: Time: 2.313 0.578 399.9 70: (ns/day) (hour/ns) 70: Performance: 6.274 3.825 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (883 ms) 70: [----------] 2 tests from BoxDeformationTest (890 ms total) 70: 70: [----------] 1 test from PositionRestraintCommTest 70: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 70: You have set rlist larger than the interaction cut-off, but you also have 70: verlet-buffer-tolerance > 0. Will set rlist using 70: verlet-buffer-tolerance. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (10) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 70: 13489 atoms are not part of any of the VCM groups 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 70: 13489 atoms are not part of any center of mass motion removal group. 70: This may lead to artifacts. 70: In most cases one should use one group for the whole system. 70: 70: Number of degrees of freedom in T-Coupling group System is 29527.73 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 70: Removing center of mass motion in the presence of position restraints 70: might cause artifacts. When you are using position restraints to 70: equilibrate a macro-molecule, the artifacts are usually negligible. 70: 70: 70: There were 4 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Changing nstlist from 10 to 20, rlist from 0.971 to 1.08 70: 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Channel_coco in octane membrane' 70: 10 steps, 0.0 ps. 70: Setting the LD random seed to -84476425 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: 70: Generated 330891 of the 330891 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Protein' 70: 70: Excluding 3 bonded neighbours molecule type 'OCT' 70: 70: Excluding 1 bonded neighbours molecule type 'NA' 70: 70: Excluding 1 bonded neighbours molecule type 'CL' 70: 70: Excluding 3 bonded neighbours molecule type 'Protein' 70: 70: Excluding 3 bonded neighbours molecule type 'OCT' 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/OctaneSandwich.gro' 70: 70: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.990 nm, buffer size 0.090 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.965 nm, buffer size 0.065 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: Chain0: 2.207 2.168 7.330 70: Chain1: 2.228 2.186 2.401 70: Chain0: 2.207 2.168 7.330 70: Chain1: 2.228 2.186 2.401 70: 70: This run will generate roughly 1 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 35 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.997 0.249 399.8 70: (ns/day) (hour/ns) 70: Performance: 7.626 3.147 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (644 ms) 70: [----------] 1 test from PositionRestraintCommTest (644 ms total) 70: 70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 2 [file ala.top, line 256]: 70: For energy conservation with LINCS, lincs_iter should be 2 or larger. 70: 70: 70: Number of degrees of freedom in T-Coupling group rest is 54.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: The optimal PME mesh load for parallel simulations is below 0.5 70: and for highly parallel simulations between 0.25 and 0.33, 70: for higher performance, increase the cut-off and the PME grid spacing. 70: 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. 70: Setting the LD random seed to -1828882977 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: 70: Generated 2211 of the 2211 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 70: 70: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 70: Calculating fourier grid dimensions for X Y Z 70: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 70: 70: Estimate for the relative computational load of the PME mesh part: 0.94 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.168 0.042 398.9 70: (ns/day) (hour/ns) 70: Performance: 10.279 2.335 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 2 [file ala.top, line 256]: 70: For energy conservation with LINCS, lincs_iter should be 2 or larger. 70: 70: 70: Number of degrees of freedom in T-Coupling group rest is 54.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: The optimal PME mesh load for parallel simulations is below 0.5 70: and for highly parallel simulations between 0.25 and 0.33, 70: for higher performance, increase the cut-off and the PME grid spacing. 70: 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. 70: Setting the LD random seed to 1064302582 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: 70: Generated 2211 of the 2211 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 70: 70: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 70: Calculating fourier grid dimensions for X Y Z 70: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 70: 70: Estimate for the relative computational load of the PME mesh part: 0.94 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 50 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.538 0.135 399.7 70: (ns/day) (hour/ns) 70: Performance: 3.209 7.478 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) 70: 70: 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (588 ms) 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 2 [file ala.top, line 256]: 70: For energy conservation with LINCS, lincs_iter should be 2 or larger. 70: 70: 70: Number of degrees of freedom in T-Coupling group rest is 54.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: The optimal PME mesh load for parallel simulations is below 0.5 70: and for highly parallel simulations between 0.25 and 0.33, 70: for higher performance, increase the cut-off and the PME grid spacing. 70: 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. 70: Setting the LD random seed to 2146369247 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: 70: Generated 2211 of the 2211 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 70: 70: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 70: Calculating fourier grid dimensions for X Y Z 70: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 70: 70: Estimate for the relative computational load of the PME mesh part: 0.94 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 43 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.042 0.011 397.1 70: (ns/day) (hour/ns) 70: Performance: 40.644 0.590 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 2 [file ala.top, line 256]: 70: For energy conservation with LINCS, lincs_iter should be 2 or larger. 70: 70: 70: Number of degrees of freedom in T-Coupling group rest is 54.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: The optimal PME mesh load for parallel simulations is below 0.5 70: and for highly parallel simulations between 0.25 and 0.33, 70: for higher performance, increase the cut-off and the PME grid spacing. 70: 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 70: Can not increase nstlist because an NVE ensemble is used 70: 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. 70: Setting the LD random seed to -103825497 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: 70: Generated 2211 of the 2211 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 70: 70: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 70: Calculating fourier grid dimensions for X Y Z 70: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 70: 70: Estimate for the relative computational load of the PME mesh part: 0.94 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 43 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.032 0.008 395.8 70: (ns/day) (hour/ns) 70: Performance: 52.890 0.454 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (57 ms) 70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (646 ms total) 70: 70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Pull group 1 'FirstWaterMolecule' has 3 atoms 70: Pull group 2 'SecondWaterMolecule' has 3 atoms 70: Number of degrees of freedom in T-Coupling group rest is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: Pull group natoms pbc atom distance at start reference at t=0 70: 1 3 2 70: 2 3 5 1.112 nm 1.000 nm 70: 70: There was 1 NOTE 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. 70: Setting the LD random seed to -574719107 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.055 0.014 397.6 70: (ns/day) (hour/ns) 70: Performance: 31.002 0.774 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Pull group 1 'FirstWaterMolecule' has 3 atoms 70: Pull group 2 'SecondWaterMolecule' has 3 atoms 70: Number of degrees of freedom in T-Coupling group rest is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: Pull group natoms pbc atom distance at start reference at t=0 70: 1 3 2 70: 2 3 5 1.112 nm 1.000 nm 70: 70: There was 1 NOTE 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 70: Can not increase nstlist because an NVE ensemble is used 70: 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. 70: Setting the LD random seed to 2147352407 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.052 0.013 396.9 70: (ns/day) (hour/ns) 70: Performance: 32.755 0.733 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (42 ms) 70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (43 ms total) 70: 70: [----------] 12 tests from FreezeWorks/FreezeGroupTest 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 70: There are 5 atoms that are fully frozen and part of COMM removal 70: group(s), removing these atoms from the COMM removal group(s) 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 70: There are 3 atoms that are frozen along less then 3 dimensions and part 70: of COMM removal group(s), due to limitations in the code these still 70: contribute to the mass of the COM along frozen dimensions and therefore 70: the COMM correction will be too small. 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 70: NVE simulation: will use the initial temperature of 246.451 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 5 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. 70: Average load imbalance: 15.9%. 70: The balanceable part of the MD step is 42%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 6.7%. 70: 70: NOTE: 6.7 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: 70: NOTE: 49 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.416 0.104 399.7 70: (ns/day) (hour/ns) 70: Performance: 7.465 3.215 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (116 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 70: There are 5 atoms that are fully frozen and part of COMM removal 70: group(s), removing these atoms from the COMM removal group(s) 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 70: There are 3 atoms that are frozen along less then 3 dimensions and part 70: of COMM removal group(s), due to limitations in the code these still 70: contribute to the mass of the COM along frozen dimensions and therefore 70: the COMM correction will be too small. 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 70: NVE simulation: will use the initial temperature of 246.451 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 5 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. 70: Average load imbalance: 17.2%. 70: The balanceable part of the MD step is 42%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 7.3%. 70: 70: NOTE: 7.3 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: 70: NOTE: 45 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.035 0.009 396.1 70: (ns/day) (hour/ns) 70: Performance: 89.040 0.270 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (20 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 70: There are 5 atoms that are fully frozen and part of COMM removal 70: group(s), removing these atoms from the COMM removal group(s) 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 70: There are 3 atoms that are frozen along less then 3 dimensions and part 70: of COMM removal group(s), due to limitations in the code these still 70: contribute to the mass of the COM along frozen dimensions and therefore 70: the COMM correction will be too small. 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 70: NVE simulation: will use the initial temperature of 246.451 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 5 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. 70: Average load imbalance: 25.6%. 70: The balanceable part of the MD step is 42%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 10.6%. 70: 70: NOTE: 10.6 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: 70: NOTE: 44 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.037 0.009 396.4 70: (ns/day) (hour/ns) 70: Performance: 83.788 0.286 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (22 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 70: There are 5 atoms that are fully frozen and part of COMM removal 70: group(s), removing these atoms from the COMM removal group(s) 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 70: There are 3 atoms that are frozen along less then 3 dimensions and part 70: of COMM removal group(s), due to limitations in the code these still 70: contribute to the mass of the COM along frozen dimensions and therefore 70: the COMM correction will be too small. 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 70: NVE simulation: will use the initial temperature of 246.451 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 5 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. 70: Average load imbalance: 12.0%. 70: The balanceable part of the MD step is 51%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 6.1%. 70: 70: NOTE: 6.1 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: 70: NOTE: 43 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.034 0.009 395.6 70: (ns/day) (hour/ns) 70: Performance: 89.545 0.268 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (20 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 70: There are 5 atoms that are fully frozen and part of COMM removal 70: group(s), removing these atoms from the COMM removal group(s) 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 70: There are 3 atoms that are frozen along less then 3 dimensions and part 70: of COMM removal group(s), due to limitations in the code these still 70: contribute to the mass of the COM along frozen dimensions and therefore 70: the COMM correction will be too small. 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 70: NVE simulation: will use the initial temperature of 246.451 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 5 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. 70: Average load imbalance: 8.6%. 70: The balanceable part of the MD step is 48%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 4.1%. 70: 70: 70: NOTE: 44 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.030 0.008 395.7 70: (ns/day) (hour/ns) 70: Performance: 102.270 0.235 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (19 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 70: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 70: Parrinello-Rahman is not implemented in md-vv. 70: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 70: There are 5 atoms that are fully frozen and part of COMM removal 70: group(s), removing these atoms from the COMM removal group(s) 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 70: There are 3 atoms that are frozen along less then 3 dimensions and part 70: of COMM removal group(s), due to limitations in the code these still 70: contribute to the mass of the COM along frozen dimensions and therefore 70: the COMM correction will be too small. 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 70: 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 43 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.030 0.008 396.5 70: (ns/day) (hour/ns) 70: Performance: 102.059 0.235 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (22 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 70: There are 5 atoms that are fully frozen and part of COMM removal 70: group(s), removing these atoms from the COMM removal group(s) 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 70: There are 3 atoms that are frozen along less then 3 dimensions and part 70: of COMM removal group(s), due to limitations in the code these still 70: contribute to the mass of the COM along frozen dimensions and therefore 70: the COMM correction will be too small. 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 70: 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 44 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.037 0.009 398.0 70: (ns/day) (hour/ns) 70: Performance: 82.577 0.291 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (24 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 70: There are 5 atoms that are fully frozen and part of COMM removal 70: group(s), removing these atoms from the COMM removal group(s) 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 70: There are 3 atoms that are frozen along less then 3 dimensions and part 70: of COMM removal group(s), due to limitations in the code these still 70: contribute to the mass of the COM along frozen dimensions and therefore 70: the COMM correction will be too small. 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 70: 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.045 0.011 397.5 70: (ns/day) (hour/ns) 70: Performance: 68.579 0.350 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (26 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 70: There are 5 atoms that are fully frozen and part of COMM removal 70: group(s), removing these atoms from the COMM removal group(s) 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 70: There are 3 atoms that are frozen along less then 3 dimensions and part 70: of COMM removal group(s), due to limitations in the code these still 70: contribute to the mass of the COM along frozen dimensions and therefore 70: the COMM correction will be too small. 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 70: 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.039 0.010 398.2 70: (ns/day) (hour/ns) 70: Performance: 78.841 0.304 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (44 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 70: There are 5 atoms that are fully frozen and part of COMM removal 70: group(s), removing these atoms from the COMM removal group(s) 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 70: There are 3 atoms that are frozen along less then 3 dimensions and part 70: of COMM removal group(s), due to limitations in the code these still 70: contribute to the mass of the COM along frozen dimensions and therefore 70: the COMM correction will be too small. 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 70: 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 45 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.033 0.008 396.4 70: (ns/day) (hour/ns) 70: Performance: 94.056 0.255 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (42 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 70: There are 5 atoms that are fully frozen and part of COMM removal 70: group(s), removing these atoms from the COMM removal group(s) 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 70: There are 3 atoms that are frozen along less then 3 dimensions and part 70: of COMM removal group(s), due to limitations in the code these still 70: contribute to the mass of the COM along frozen dimensions and therefore 70: the COMM correction will be too small. 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: 70: There was 1 WARNING 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 70: 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.038 0.009 396.6 70: (ns/day) (hour/ns) 70: Performance: 82.069 0.292 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (42 ms) 70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (401 ms total) 70: 70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 70: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: Net Acceleration in X direction, will not be corrected 70: Net Acceleration in Y direction, will not be corrected 70: Net Acceleration in Z direction, will not be corrected 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps. 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Setting gen_seed to -153366017 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. 70: Average load imbalance: 4.1%. 70: The balanceable part of the MD step is 34%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 1.4%. 70: 70: 70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.038 0.009 397.5 70: (ns/day) (hour/ns) 70: Performance: 164.172 0.146 70: 70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (16 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 70: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 70: Net Acceleration in X direction, will not be corrected 70: Net Acceleration in Y direction, will not be corrected 70: Net Acceleration in Z direction, will not be corrected 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because verlet-buffer-tolerance is not set or used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps. 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Setting gen_seed to -167258185 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. 70: Average load imbalance: 3.6%. 70: The balanceable part of the MD step is 35%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 1.3%. 70: 70: 70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.037 0.009 396.4 70: (ns/day) (hour/ns) 70: Performance: 168.172 0.143 70: 70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (14 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 70: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: Net Acceleration in X direction, will not be corrected 70: Net Acceleration in Y direction, will not be corrected 70: Net Acceleration in Z direction, will not be corrected 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps. 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Setting gen_seed to -272763075 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. 70: Average load imbalance: 7.1%. 70: The balanceable part of the MD step is 44%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 3.1%. 70: 70: 70: NOTE: 45 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.032 0.008 396.6 70: (ns/day) (hour/ns) 70: Performance: 194.330 0.124 70: 70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (14 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 70: < 0 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 70: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 70: Net Acceleration in X direction, will not be corrected 70: Net Acceleration in Y direction, will not be corrected 70: Net Acceleration in Z direction, will not be corrected 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because verlet-buffer-tolerance is not set or used 70: Using 2 MPI threads 70: Using 2 OpenMP threads per tMPI thread 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps. 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Setting gen_seed to 1610598002 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. 70: Average load imbalance: 13.9%. 70: The balanceable part of the MD step is 29%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 4.0%. 70: 70: 70: NOTE: 41 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.036 0.009 396.9 70: (ns/day) (hour/ns) 70: Performance: 170.947 0.140 70: 70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (14 ms) 70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (60 ms total) 70: 70: [----------] Global test environment tear-down 70: [==========] 29 tests from 8 test suites ran. (4567 ms total) 70: [ PASSED ] 28 tests. 70: [ SKIPPED ] 1 test, listed below: 70: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 4.58 sec test 71 Start 71: MdrunSingleRankAlgorithmsTests 71: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-single-rank-algorithms-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunSingleRankAlgorithmsTests.xml" 71: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 71: Test timeout computed to be: 600 71: [==========] Running 5 tests from 3 test suites. 71: [----------] Global test environment set-up. 71: [----------] 1 test from DispersionCorrectionTest 71: [ RUN ] DispersionCorrectionTest.DispersionCorrectionCanRun 71: Generating 1-4 interactions: fudge = 0.5 71: Number of degrees of freedom in T-Coupling group System is 30.00 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DispersionCorrectionTest_DispersionCorrectionCanRun_input.mdp]: 71: There are 9 non-linear virtual site constructions. Their contribution to 71: the energy error is approximated. In most cases this does not affect the 71: error significantly. 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DispersionCorrectionTest_DispersionCorrectionCanRun_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: 71: There were 2 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DispersionCorrectionTest_DispersionCorrectionCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 71: Changing nstlist from 10 to 40, rlist from 1.027 to 1.175 71: 71: Update groups can not be used for this system because an incompatible virtual site type is used 71: 71: Using 1 MPI thread 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine dipeptide in vacuo' 71: 200 steps, 0.4 ps. 71: Setting the LD random seed to -134356609 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 71: 71: turning H bonds into constraints... 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 71: 71: Cleaning up constraints and constant bonded interactions with virtual sites 71: 71: Converted 3 Bonds with virtual sites to connections, 7 left 71: 71: Removed 18 Angles with virtual sites, 21 left 71: 71: Removed 10 Proper Dih.s with virtual sites, 44 left 71: 71: Converted 12 Constraints with virtual sites to connections, 0 left 71: 71: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 71: 71: Calculated rlist for 1x1 atom pair-list as 1.038 nm, buffer size 0.038 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 1.023 nm, buffer size 0.023 nm 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.039 0.019 199.0 71: (ns/day) (hour/ns) 71: Performance: 1783.654 0.013 71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (51 ms) 71: [----------] 1 test from DispersionCorrectionTest (51 ms total) 71: 71: [----------] 1 test from OriresTest 71: [ RUN ] OriresTest.OriresCanRun 71: Generating 1-4 interactions: fudge = 0.5 71: Number of degrees of freedom in T-Coupling group System is 518.00 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/OriresTest_OriresCanRun_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: 71: There was 1 NOTE 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/OriresTest_OriresCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 71: Orientation restraints only supports a single rank. Choosing to use only a single thread-MPI rank. 71: Changing nstlist from 10 to 25, rlist from 1.076 to 1.219 71: 71: 71: Using 1 MPI thread 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 71: 10 steps, 0.0 ps. 71: Setting the LD random seed to -8723971 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 71: 71: turning H bonds into constraints... 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: turning H bonds into constraints... 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/orires_1lvz.gro' 71: 71: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 71: 71: Calculated rlist for 1x1 atom pair-list as 1.093 nm, buffer size 0.093 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 1.070 nm, buffer size 0.070 nm 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.022 0.011 199.0 71: (ns/day) (hour/ns) 71: Performance: 170.831 0.140 71: [ OK ] OriresTest.OriresCanRun (372 ms) 71: [----------] 1 test from OriresTest (372 ms total) 71: 71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 71: Number of degrees of freedom in T-Coupling group rest is 10.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0_input.mdp]: 71: NVE simulation with an initial temperature of zero: will use a Verlet 71: buffer of 10%. Check your energy drift! 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, 71: for higher performance, increase the cut-off and the PME grid spacing. 71: 71: 71: 71: There were 2 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI thread 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. 71: Setting the LD random seed to -67174401 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: 71: Excluding 1 bonded neighbours molecule type 'Dipole' 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/dipoles.gro', all velocities are zero 71: 71: Searching the wall atom type(s) 71: 71: The largest distance between excluded atoms is 0.344 nm between atom 1 and 2 71: Calculating fourier grid dimensions for X Y Z 71: Using a fourier grid of 20x20x40, spacing 0.200 0.200 0.200 71: 71: Estimate for the relative computational load of the PME mesh part: 1.00 71: 71: This run will generate roughly 0 Mb of data 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.040 0.020 198.8 71: (ns/day) (hour/ns) 71: Performance: 227.041 0.106 71: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as double precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (double precision) 71: 71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (493 ms) 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 71: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 71: The supported numbers are > 1. 71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 (0 ms) 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2_input.mdp]: 71: With epsilon_surface > 0 all molecules should be neutral. 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2_input.mdp]: 71: With epsilon_surface > 0 you can only use domain decomposition when there 71: are only small molecules with all bonds constrained (mdrun will check for 71: this). 71: 71: Number of degrees of freedom in T-Coupling group rest is 9.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2_input.mdp]: 71: NVE simulation with an initial temperature of zero: will use a Verlet 71: buffer of 10%. Check your energy drift! 71: 71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, 71: for higher performance, increase the cut-off and the PME grid spacing. 71: 71: 71: 71: There were 4 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI thread 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. 71: Setting the LD random seed to 1610169983 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: 71: Excluding 1 bonded neighbours molecule type 'Dipole' 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/dipoles.gro', all velocities are zero 71: 71: The largest distance between excluded atoms is 0.344 nm between atom 1 and 2 71: Calculating fourier grid dimensions for X Y Z 71: Using a fourier grid of 20x20x20, spacing 0.200 0.200 0.200 71: 71: Estimate for the relative computational load of the PME mesh part: 1.00 71: 71: This run will generate roughly 0 Mb of data 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.027 0.014 198.7 71: (ns/day) (hour/ns) 71: Performance: 329.963 0.073 71: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as double precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (184 ms) 71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (678 ms total) 71: 71: [----------] Global test environment tear-down 71: [==========] 5 tests from 3 test suites ran. (1204 ms total) 71: [ PASSED ] 5 tests. 71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 1.22 sec test 72 Start 72: Minimize1RankTests 72: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/minimize-test "-ntomp" "2" "-ntmpi" "1" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/Minimize1RankTests.xml" 72: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 72: Test timeout computed to be: 600 72: [==========] Running 12 tests from 2 test suites. 72: [----------] Global test environment set-up. 72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: Generating 1-4 interactions: fudge = 0.5 72: Number of degrees of freedom in T-Coupling group System is 27.00 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 4 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Steepest Descents: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: 72: Energy minimization reached the maximum number of steps before the forces 72: reached the requested precision Fmax < 10. 72: 72: writing lowest energy coordinates. 72: 72: Steepest Descents did not converge to Fmax < 10 in 5 steps. 72: Potential Energy = -4.79910463671045e+01 72: Maximum force = 1.86297359432219e+02 on atom 13 72: Norm of force = 8.77219865482097e+01 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as double precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 72: 72: Generated 330891 of the 330891 1-4 parameter combinations 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (318 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: Generating 1-4 interactions: fudge = 0.5 72: Number of degrees of freedom in T-Coupling group System is 27.00 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 4 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Polak-Ribiere Conjugate Gradients: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: F-max = 3.02331e+02 on atom 3 72: F-Norm = 1.18024e+02 72: 72: 72: Energy minimization reached the maximum number of steps before the forces 72: reached the requested precision Fmax < 10. 72: 72: writing lowest energy coordinates. 72: 72: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 72: Potential Energy = -5.58622538633256e+01 72: Maximum force = 4.27274822366624e+02 on atom 13 72: Norm of force = 1.84530029253875e+02 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 72: 72: Generated 330891 of the 330891 1-4 parameter combinations 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (299 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: Generating 1-4 interactions: fudge = 1 72: Number of degrees of freedom in T-Coupling group System is 22.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 4 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Steepest Descents: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: 72: Energy minimization reached the maximum number of steps before the forces 72: reached the requested precision Fmax < 10. 72: 72: writing lowest energy coordinates. 72: 72: Steepest Descents did not converge to Fmax < 10 in 5 steps. 72: Potential Energy = 3.19376899751521e+02 72: Maximum force = 9.99884921009767e+03 on atom 9 72: Norm of force = 4.61669565054298e+03 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as double precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 72: 72: Generated 17396 of the 20503 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (66 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: Generating 1-4 interactions: fudge = 1 72: 72: NOTE 3 [file glycine_vacuo.top, line 12]: 72: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 72: 72: Number of degrees of freedom in T-Coupling group System is 22.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 5 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Polak-Ribiere Conjugate Gradients: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: F-max = 2.41575e+04 on atom 10 72: F-Norm = 1.18451e+04 72: 72: 72: Energy minimization reached the maximum number of steps before the forces 72: reached the requested precision Fmax < 10. 72: 72: writing lowest energy coordinates. 72: 72: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 72: Potential Energy = 1.51743018140930e+02 72: Maximum force = 7.42089573409109e+03 on atom 9 72: Norm of force = 3.56929298615740e+03 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 72: 72: Generated 17396 of the 20503 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (60 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: Generating 1-4 interactions: fudge = 0.5 72: 72: NOTE 3 [file unknown]: 72: You are using constraints on all bonds, whereas the forcefield has been 72: parametrized only with constraints involving hydrogen atoms. We suggest 72: using constraints = h-bonds instead, this will also improve performance. 72: 72: Number of degrees of freedom in T-Coupling group System is 23.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 5 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: Update groups can not be used for this system because an incompatible virtual site type is used 72: 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Steepest Descents: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: 72: Energy minimization reached the maximum number of steps before the forces 72: reached the requested precision Fmax < 10. 72: 72: writing lowest energy coordinates. 72: 72: Steepest Descents did not converge to Fmax < 10 in 5 steps. 72: Potential Energy = -1.56984193848274e+02 72: Maximum force = 4.56923624626205e+02 on atom 17 72: Norm of force = 1.83258377168315e+02 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 Generated 2145 of the 2145 non-bonded parameter combinations 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 72: 72: turning all bonds into constraints... 72: 72: Cleaning up constraints and constant bonded interactions with virtual sites 72: 72: Removed 18 Angles with virtual sites, 21 left 72: 72: Removed 10 Proper Dih.s with virtual sites, 44 left 72: 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (11 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: Generating 1-4 interactions: fudge = 0.5 72: 72: NOTE 3 [file unknown]: 72: You are using constraints on all bonds, whereas the forcefield has been 72: parametrized only with constraints involving hydrogen atoms. We suggest 72: using constraints = h-bonds instead, this will also improve performance. 72: 72: 72: NOTE 4 [file unknown]: 72: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 72: 72: Number of degrees of freedom in T-Coupling group System is 23.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 6 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: Update groups can not be used for this system because an incompatible virtual site type is used 72: 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Polak-Ribiere Conjugate Gradients: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: F-max = 1.06800e+03 on atom 28 72: F-Norm = 4.26922e+02 72: 72: 72: Energy minimization reached the maximum number of steps before the forces 72: reached the requested precision Fmax < 10. 72: 72: writing lowest energy coordinates. 72: 72: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 72: Potential Energy = -1.69410778678182e+02 72: Maximum force = 2.18225948474131e+02 on atom 17 72: Norm of force = 7.92068036537818e+01 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as double precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 2145 of the 2145 non-bonded parameter combinations 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 72: 72: turning all bonds into constraints... 72: 72: Cleaning up constraints and constant bonded interactions with virtual sites 72: 72: Removed 18 Angles with virtual sites, 21 left 72: 72: Removed 10 Proper Dih.s with virtual sites, 44 left 72: 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (12 ms) 72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (769 ms total) 72: 72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Steepest Descents: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: 72: writing lowest energy coordinates. 72: 72: Steepest Descents converged to Fmax < 10 in 1 steps 72: Potential Energy = -9.74257075835447e-01 72: Maximum force = 4.01322929015133e+00 on atom 1 72: Norm of force = 1.63839399694378e+00 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as double precision energy file 72: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Generated 1 of the 1 non-bonded parameter combinations 72: 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (5 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Polak-Ribiere Conjugate Gradients: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: F-max = 4.01323e+00 on atom 1 72: F-Norm = 1.63839e+00 72: 72: 72: writing lowest energy coordinates. 72: 72: Polak-Ribiere Conjugate Gradients converged to Fmax < 10 in 0 steps 72: Potential Energy = -9.90642313893957e-01 72: Maximum force = 2.57812909491104e+00 on atom 1 72: Norm of force = 1.05251679559258e+00 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 Generated 1 of the 1 non-bonded parameter combinations 72: 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (6 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: 72: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 72: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 3 NOTEs 72: 72: There was 1 WARNING 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 72: 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Low-Memory BFGS Minimizer: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: Using 10 BFGS correction steps. 72: 72: F-max = 4.01323e+00 on atom 1 72: F-Norm = 1.63839e+00 72: 72: 72: writing lowest energy coordinates. 72: 72: Low-Memory BFGS Minimizer converged to Fmax < 10 in -1 steps 72: Potential Energy = -9.90642313893957e-01 72: Maximum force = 2.57812909491104e+00 on atom 1 72: Norm of force = 1.05251679559258e+00 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as double precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 Generated 1 of the 1 non-bonded parameter combinations 72: 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (6 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: Generating 1-4 interactions: fudge = 1 72: Number of degrees of freedom in T-Coupling group System is 27.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 4 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Steepest Descents: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: 72: Energy minimization reached the maximum number of steps before the forces 72: reached the requested precision Fmax < 10. 72: 72: writing lowest energy coordinates. 72: 72: Steepest Descents did not converge to Fmax < 10 in 5 steps. 72: Potential Energy = 3.19395484891520e+02 72: Maximum force = 9.97041707197911e+03 on atom 9 72: Norm of force = 4.62274878665467e+03 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 72: 72: Generated 17396 of the 20503 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (57 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: Generating 1-4 interactions: fudge = 1 72: Number of degrees of freedom in T-Coupling group System is 27.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 4 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Polak-Ribiere Conjugate Gradients: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: F-max = 2.41672e+04 on atom 10 72: F-Norm = 1.19357e+04 72: 72: 72: Energy minimization reached the maximum number of steps before the forces 72: reached the requested precision Fmax < 10. 72: 72: writing lowest energy coordinates. 72: 72: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 72: Potential Energy = 1.56258793899481e+02 72: Maximum force = 7.50181017480396e+03 on atom 9 72: Norm of force = 3.61390332564874e+03 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 72: 72: Generated 17396 of the 20503 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (60 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: 72: 72: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 72: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 72: 72: Generating 1-4 interactions: fudge = 1 72: Number of degrees of freedom in T-Coupling group System is 27.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 72: COM removal frequency is set to (4). 72: Other settings require a global communication frequency of 100. 72: Note that this will require additional global communication steps, 72: which will reduce performance when using multiple ranks. 72: Consider setting nstcomm to a multiple of 100. 72: 72: 72: There were 4 NOTEs 72: 72: There was 1 WARNING 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 72: 72: Using 1 MPI thread 72: Using 2 OpenMP threads 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: Low-Memory BFGS Minimizer: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 72: Using 10 BFGS correction steps. 72: 72: F-max = 2.41672e+04 on atom 10 72: F-Norm = 1.19357e+04 72: 72: 72: Energy minimization has stopped, but the forces have not converged to the 72: requested precision Fmax < 10 (which may not be possible for your system). It 72: stopped because the algorithm tried to make a new step whose size was too 72: small, or there was no change in the energy since last step. Either way, we 72: regard the minimization as converged to within the available machine 72: precision, given your starting configuration and EM parameters. 72: 72: writing lowest energy coordinates. 72: 72: Low-Memory BFGS Minimizer converged to machine precision in 0 steps, 72: but did not reach the requested Fmax < 10. 72: Potential Energy = 5.61116097794205e+02 72: Maximum force = 1.26854826291223e+04 on atom 10 72: Norm of force = 6.06436286976271e+03 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as double precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 72: 72: Generated 17396 of the 20503 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (59 ms) 72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (196 ms total) 72: 72: [----------] Global test environment tear-down 72: [==========] 12 tests from 2 test suites ran. (1039 ms total) 72: [ PASSED ] 12 tests. 72/92 Test #72: Minimize1RankTests ........................ Passed 1.05 sec test 73 Start 73: Minimize2RankTests 73: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/minimize-test "-ntomp" "2" "-ntmpi" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/Minimize2RankTests.xml" 73: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 73: Test timeout computed to be: 600 73: [==========] Running 12 tests from 2 test suites. 73: [----------] Global test environment set-up. 73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: Generating 1-4 interactions: fudge = 0.5 73: Number of degrees of freedom in T-Coupling group System is 27.00 73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: 73: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 4 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: 73: Steepest Descents: 73: Tolerance (Fmax) = 1.00000e+01 73: Number of steps = 4 73: 73: Energy minimization reached the maximum number of steps before the forces 73: reached the requested precision Fmax < 10. 73: 73: writing lowest energy coordinates. 73: 73: Steepest Descents did not converge to Fmax < 10 in 5 steps. 73: Potential Energy = -4.79910463671047e+01 73: Maximum force = 1.86297359432218e+02 on atom 13 73: Norm of force = 8.77219865482097e+01 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as double precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 73: 73: Generated 330891 of the 330891 1-4 parameter combinations 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (321 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: Generating 1-4 interactions: fudge = 0.5 73: Number of degrees of freedom in T-Coupling group System is 27.00 73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: 73: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 4 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: 73: Polak-Ribiere Conjugate Gradients: 73: Tolerance (Fmax) = 1.00000e+01 73: Number of steps = 4 73: F-max = 3.02331e+02 on atom 3 73: F-Norm = 1.18024e+02 73: 73: 73: Energy minimization reached the maximum number of steps before the forces 73: reached the requested precision Fmax < 10. 73: 73: writing lowest energy coordinates. 73: 73: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 73: Potential Energy = -5.58622538633258e+01 73: Maximum force = 4.27274822366617e+02 on atom 13 73: Norm of force = 1.84530029253872e+02 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 73: 73: Generated 330891 of the 330891 1-4 parameter combinations 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (296 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: Generating 1-4 interactions: fudge = 1 73: Number of degrees of freedom in T-Coupling group System is 22.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: 73: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 4 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: 73: Steepest Descents: 73: Tolerance (Fmax) = 1.00000e+01 73: Number of steps = 4 73: 73: Energy minimization reached the maximum number of steps before the forces 73: reached the requested precision Fmax < 10. 73: 73: writing lowest energy coordinates. 73: 73: Steepest Descents did not converge to Fmax < 10 in 5 steps. 73: Potential Energy = 3.19376899751522e+02 73: Maximum force = 9.99884921009767e+03 on atom 9 73: Norm of force = 4.61669565054298e+03 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as double precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 73: 73: Generated 17396 of the 20503 1-4 parameter combinations 73: 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (65 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: Generating 1-4 interactions: fudge = 1 73: 73: NOTE 3 [file glycine_vacuo.top, line 12]: 73: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 73: 73: Number of degrees of freedom in T-Coupling group System is 22.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: 73: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: 73: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 5 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: 73: Polak-Ribiere Conjugate Gradients: 73: Tolerance (Fmax) = 1.00000e+01 73: Number of steps = 4 73: F-max = 2.41575e+04 on atom 10 73: F-Norm = 1.18451e+04 73: 73: 73: Energy minimization reached the maximum number of steps before the forces 73: reached the requested precision Fmax < 10. 73: 73: writing lowest energy coordinates. 73: 73: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 73: Potential Energy = 1.51743018140930e+02 73: Maximum force = 7.42089573409109e+03 on atom 9 73: Norm of force = 3.56929298615740e+03 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 73: 73: Generated 17396 of the 20503 1-4 parameter combinations 73: 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (62 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: Generating 1-4 interactions: fudge = 0.5 73: 73: NOTE 3 [file unknown]: 73: You are using constraints on all bonds, whereas the forcefield has been 73: parametrized only with constraints involving hydrogen atoms. We suggest 73: using constraints = h-bonds instead, this will also improve performance. 73: 73: Number of degrees of freedom in T-Coupling group System is 23.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: 73: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: 73: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 5 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 73: Update groups can not be used for this system because an incompatible virtual site type is used 73: 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: 73: Steepest Descents: 73: Tolerance (Fmax) = 1.00000e+01 73: Number of steps = 4 73: 73: Energy minimization reached the maximum number of steps before the forces 73: reached the requested precision Fmax < 10. 73: 73: writing lowest energy coordinates. 73: 73: Steepest Descents did not converge to Fmax < 10 in 5 steps. 73: Potential Energy = -1.56984193848274e+02 73: Maximum force = 4.56923624626205e+02 on atom 17 73: Norm of force = 1.83258377168315e+02 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 Generated 2145 of the 2145 non-bonded parameter combinations 73: 73: Generated 2145 of the 2145 1-4 parameter combinations 73: 73: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 73: 73: turning all bonds into constraints... 73: 73: Cleaning up constraints and constant bonded interactions with virtual sites 73: 73: Removed 18 Angles with virtual sites, 21 left 73: 73: Removed 10 Proper Dih.s with virtual sites, 44 left 73: 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (14 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: Generating 1-4 interactions: fudge = 0.5 73: 73: NOTE 3 [file unknown]: 73: You are using constraints on all bonds, whereas the forcefield has been 73: parametrized only with constraints involving hydrogen atoms. We suggest 73: using constraints = h-bonds instead, this will also improve performance. 73: 73: 73: NOTE 4 [file unknown]: 73: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 73: 73: Number of degrees of freedom in T-Coupling group System is 23.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: 73: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: 73: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 6 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 73: Update groups can not be used for this system because an incompatible virtual site type is used 73: 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: 73: Polak-Ribiere Conjugate Gradients: 73: Tolerance (Fmax) = 1.00000e+01 73: Number of steps = 4 73: F-max = 1.06800e+03 on atom 28 73: F-Norm = 4.26922e+02 73: 73: 73: Energy minimization reached the maximum number of steps before the forces 73: reached the requested precision Fmax < 10. 73: 73: writing lowest energy coordinates. 73: 73: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 73: Potential Energy = -1.69410778678182e+02 73: Maximum force = 2.18225948474131e+02 on atom 17 73: Norm of force = 7.92068036537818e+01 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as double precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 2145 of the 2145 non-bonded parameter combinations 73: 73: Generated 2145 of the 2145 1-4 parameter combinations 73: 73: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 73: 73: turning all bonds into constraints... 73: 73: Cleaning up constraints and constant bonded interactions with virtual sites 73: 73: Removed 18 Angles with virtual sites, 21 left 73: 73: Removed 10 Proper Dih.s with virtual sites, 44 left 73: 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (13 ms) 73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (774 ms total) 73: 73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: Number of degrees of freedom in T-Coupling group System is 33.00 73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 3 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: 73: Steepest Descents: 73: Tolerance (Fmax) = 1.00000e+01 73: Number of steps = 4 73: 73: writing lowest energy coordinates. 73: 73: Steepest Descents converged to Fmax < 10 in 1 steps 73: Potential Energy = -9.74257075835447e-01 73: Maximum force = 4.01322929015133e+00 on atom 3 73: Norm of force = 1.63839399694378e+00 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as double precision energy file 73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Generated 1 of the 1 non-bonded parameter combinations 73: 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (6 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: Number of degrees of freedom in T-Coupling group System is 33.00 73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 3 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: 73: Polak-Ribiere Conjugate Gradients: 73: Tolerance (Fmax) = 1.00000e+01 73: Number of steps = 4 73: F-max = 4.01323e+00 on atom 3 73: F-Norm = 1.63839e+00 73: 73: 73: writing lowest energy coordinates. 73: 73: Polak-Ribiere Conjugate Gradients converged to Fmax < 10 in 0 steps 73: Potential Energy = -9.90642313893957e-01 73: Maximum force = 2.57812909491104e+00 on atom 3 73: Norm of force = 1.05251679559258e+00 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 Generated 1 of the 1 non-bonded parameter combinations 73: 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: 73: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 73: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 73: 73: Number of degrees of freedom in T-Coupling group System is 33.00 73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 3 NOTEs 73: 73: There was 1 WARNING 73: Generated 1 of the 1 non-bonded parameter combinations 73: 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: Generating 1-4 interactions: fudge = 1 73: Number of degrees of freedom in T-Coupling group System is 27.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: 73: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 4 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: 73: Steepest Descents: 73: Tolerance (Fmax) = 1.00000e+01 73: Number of steps = 4 73: 73: Energy minimization reached the maximum number of steps before the forces 73: reached the requested precision Fmax < 10. 73: 73: writing lowest energy coordinates. 73: 73: Steepest Descents did not converge to Fmax < 10 in 5 steps. 73: Potential Energy = 3.19395484891520e+02 73: Maximum force = 9.97041707197911e+03 on atom 9 73: Norm of force = 4.62274878665467e+03 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 73: 73: Generated 17396 of the 20503 1-4 parameter combinations 73: 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (62 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: Generating 1-4 interactions: fudge = 1 73: Number of degrees of freedom in T-Coupling group System is 27.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: 73: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 4 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: 73: Polak-Ribiere Conjugate Gradients: 73: Tolerance (Fmax) = 1.00000e+01 73: Number of steps = 4 73: F-max = 2.41672e+04 on atom 10 73: F-Norm = 1.19357e+04 73: 73: 73: Energy minimization reached the maximum number of steps before the forces 73: reached the requested precision Fmax < 10. 73: 73: writing lowest energy coordinates. 73: 73: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 73: Potential Energy = 1.56258793899481e+02 73: Maximum force = 7.50181017480396e+03 on atom 9 73: Norm of force = 3.61390332564874e+03 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 73: 73: Generated 17396 of the 20503 1-4 parameter combinations 73: 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (65 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of 73: your simulation. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: 73: 73: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 73: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 73: 73: Generating 1-4 interactions: fudge = 1 73: Number of degrees of freedom in T-Coupling group System is 27.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: 73: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 73: COM removal frequency is set to (4). 73: Other settings require a global communication frequency of 100. 73: Note that this will require additional global communication steps, 73: which will reduce performance when using multiple ranks. 73: Consider setting nstcomm to a multiple of 100. 73: 73: 73: There were 4 NOTEs 73: 73: There was 1 WARNING 73: Generated 20503 of the 20503 non-bonded parameter combinations 73: 73: Generated 17396 of the 20503 1-4 parameter combinations 73: 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (56 ms) 73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (199 ms total) 73: 73: [----------] Global test environment tear-down 73: [==========] 12 tests from 2 test suites ran. (1053 ms total) 73: [ PASSED ] 12 tests. 73/92 Test #73: Minimize2RankTests ........................ Passed 1.07 sec test 74 Start 74: MdrunNonIntegratorTests 74: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-non-integrator-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunNonIntegratorTests.xml" 74: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 74: Test timeout computed to be: 600 74: [==========] Running 53 tests from 5 test suites. 74: [----------] Global test environment set-up. 74: [----------] 1 test from NonbondedBenchTest 74: [ RUN ] NonbondedBenchTest.BasicEndToEndTest 74: SIMD width: 2 74: System size: 3000 atoms 74: Cut-off radius: 1 nm 74: Number of threads: 1 74: Number of iterations: 1 74: Compute energies: no 74: Ewald excl. corr.: analytical 74: 74: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 74: total useful 74: Ewald all geom. 4xM 26.459 26.4595 0.0400 0.0238 74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (31 ms) 74: [----------] 1 test from NonbondedBenchTest (31 ms total) 74: 74: [----------] 5 tests from NormalModesWorks/NormalModesTest 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/0 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_0_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_0_input.mdp]: 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 15.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_0_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. 74: Note that this will require additional global communication steps, 74: which will reduce performance when using multiple ranks. 74: Consider setting nstcomm to a multiple of 100. 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: Small system size (N=6), using full Hessian format. 74: Allocating Hessian memory... 74: 74: starting normal mode calculation '2 scaled waters' 74: 12 steps. 74: 74: Maximum force: 9.96989e-06 74: 74: 74: Writing Hessian... 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Reading double precision matrix generated by GROMACS 2025.1-Debian_2025.1_1 74: 74: Diagonalizing to find vectors 7 through 18... 74: Writing eigenvalues... 74: 74: Writing average structure & eigenvectors 7--18 to eigenvec.trr 74: Generated 3 of the 3 non-bonded parameter combinations 74: 74: Generated 3 of the 3 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: This run will generate roughly 0 Mb of data 74: There are: 6 Atoms 74: Using begin = 7 and end = 18 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (11 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1_input.mdp]: 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: 74: Generating 1-4 interactions: fudge = 1 74: 74: NOTE 3 [file villin.top, line 2452]: 74: System has non-zero total charge: -2.000000 74: Total charge should normally be an integer. See 74: https://manual.gromacs.org/current/user-guide/floating-point.html 74: for discussion on how close it should be to an integer. 74: 74: 74: 74: Number of degrees of freedom in T-Coupling group System is 765.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. 74: Note that this will require additional global communication steps, 74: which will reduce performance when using multiple ranks. 74: Consider setting nstcomm to a multiple of 100. 74: 74: 74: There were 5 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: Small system size (N=256), using full Hessian format. 74: Allocating Hessian memory... 74: 74: starting normal mode calculation 'AMYLOID BETA A4 PROTEIN' 74: 512 steps. 74: 74: Maximum force: 6.97568e-04 74: 74: 74: Writing Hessian... 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Reading double precision matrix generated by GROMACS 2025.1-Debian_2025.1_1 74: 74: Diagonalizing to find vectors 7 through 50... 74: Writing eigenvalues... 74: 74: Writing average structure & eigenvectors 7--50 to eigenvec.trr 74: Generated 20503 of the 20503 non-bonded parameter combinations 74: 74: Generated 17396 of the 20503 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 74: 74: This run will generate roughly 0 Mb of data 74: There are: 256 Atoms 74: Using begin = 7 and end = 50 74: Full matrix storage format, nrow=768, ncols=768 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (849 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2_input.mdp]: 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 15.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. 74: Note that this will require additional global communication steps, 74: which will reduce performance when using multiple ranks. 74: Consider setting nstcomm to a multiple of 100. 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: Small system size (N=6), using full Hessian format. 74: Allocating Hessian memory... 74: 74: starting normal mode calculation 'flex spc dimer' 74: 12 steps. 74: 74: Maximum force: 3.36401e-04 74: 74: 74: Writing Hessian... 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Reading double precision matrix generated by GROMACS 2025.1-Debian_2025.1_1 74: 74: Diagonalizing to find vectors 7 through 18... 74: Writing eigenvalues... 74: 74: Writing average structure & eigenvectors 7--18 to eigenvec.trr 74: Generated 330891 of the 330891 non-bonded parameter combinations 74: 74: Generated 330891 of the 330891 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: This run will generate roughly 0 Mb of data 74: There are: 6 Atoms 74: Using begin = 7 and end = 18 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (320 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3_input.mdp]: 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 6.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. 74: Note that this will require additional global communication steps, 74: which will reduce performance when using multiple ranks. 74: Consider setting nstcomm to a multiple of 100. 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: Small system size (N=3), using full Hessian format. 74: Allocating Hessian memory... 74: 74: starting normal mode calculation '1 TIP5P' 74: 6 steps. 74: 74: Maximum force: 2.42882e-04 74: 74: 74: Writing Hessian... 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Reading double precision matrix generated by GROMACS 2025.1-Debian_2025.1_1 74: 74: Diagonalizing to find vectors 7 through 9... 74: Writing eigenvalues... 74: 74: Writing average structure & eigenvectors 7--9 to eigenvec.trr 74: Generated 330891 of the 330891 non-bonded parameter combinations 74: 74: Generated 330891 of the 330891 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: Cleaning up constraints and constant bonded interactions with virtual sites 74: 74: This run will generate roughly 0 Mb of data 74: There are: 3 Atoms 74: There are: 2 VSites 74: Using begin = 7 and end = 9 74: Full matrix storage format, nrow=9, ncols=9 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (295 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: Number of degrees of freedom in T-Coupling group System is 15.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 2 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Update groups can not be used for this system because the construction atoms of a virtual site are only partly with a group of constrained atoms 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: Small system size (N=6), using full Hessian format. 74: Allocating Hessian memory... 74: 74: starting normal mode calculation 'sw dimer' 74: 12 steps. 74: 74: Maximum force: 1.07599e-03 74: The force is probably not small enough to ensure that you are at a minimum. 74: Be aware that negative eigenvalues may occur 74: when the resulting matrix is diagonalized. 74: 74: 74: Writing Hessian... 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Reading double precision matrix generated by GROMACS 2025.1-Debian_2025.1_1 74: 74: Diagonalizing to find vectors 7 through 18... 74: Writing eigenvalues... 74: 74: Writing average structure & eigenvectors 7--18 to eigenvec.trr 74: Generated 6 of the 10 non-bonded parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SW' 74: 74: Cleaning up constraints and constant bonded interactions with virtual sites 74: 74: This run will generate roughly 0 Mb of data 74: There are: 6 Atoms 74: There are: 2 Shells 74: There are: 2 VSites 74: 74: NOTE: in the current version shell prediction during the crun is disabled 74: 74: Using begin = 7 and end = 18 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (7 ms) 74: [----------] 5 tests from NormalModesWorks/NormalModesTest (1485 ms total) 74: 74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_input.mdp]: 74: NVE simulation: will use the initial temperature of 68.810 K for 74: determining the Verlet buffer size 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.017 0.009 198.6 74: (ns/day) (hour/ns) 74: Performance: 166.800 0.144 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'Argon', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.trr' 74: 74: trr version: GMX_trn_file (double precision) 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 194.1 74: (ns/day) (hour/ns) 74: Performance: 2220.834 0.011 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (17 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: 74: NVE simulation: will use the initial temperature of 68.810 K for 74: determining the Verlet buffer size 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.020 0.010 199.0 74: (ns/day) (hour/ns) 74: Performance: 145.160 0.165 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'Argon', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 193.2 74: (ns/day) (hour/ns) 74: Performance: 2150.294 0.011 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (18 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.712 to 0.746 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.713 nm, buffer size 0.013 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.014 0.007 198.2 74: (ns/day) (hour/ns) 74: Performance: 201.590 0.119 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.712 to 0.746 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'Argon', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 193.5 74: (ns/day) (hour/ns) 74: Performance: 2002.143 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (15 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.017 0.009 198.5 74: (ns/day) (hour/ns) 74: Performance: 169.201 0.142 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'Argon', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 193.3 74: (ns/day) (hour/ns) 74: Performance: 1997.598 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (17 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 27.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: 74: NVE simulation: will use the initial temperature of 398.997 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 16 steps, 0.0 ps. 74: Generated 330891 of the 330891 non-bonded parameter combinations 74: 74: Generated 330891 of the 330891 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.030 0.015 199.2 74: (ns/day) (hour/ns) 74: Performance: 96.416 0.249 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'spc2', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 24 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 193.5 74: (ns/day) (hour/ns) 74: Performance: 1909.669 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (319 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 27.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: 74: NVE simulation: will use the initial temperature of 398.997 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 16 steps, 0.0 ps. 74: Generated 330891 of the 330891 non-bonded parameter combinations 74: 74: Generated 330891 of the 330891 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.032 0.016 199.5 74: (ns/day) (hour/ns) 74: Performance: 91.494 0.262 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'spc2', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 193.3 74: (ns/day) (hour/ns) 74: Performance: 2028.513 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (321 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 27.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.736 to 0.834 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 16 steps, 0.0 ps. 74: Generated 330891 of the 330891 non-bonded parameter combinations 74: 74: Generated 330891 of the 330891 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.738 nm, buffer size 0.038 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.021 0.011 198.9 74: (ns/day) (hour/ns) 74: Performance: 139.585 0.172 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.736 to 0.834 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'spc2', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 193.3 74: (ns/day) (hour/ns) 74: Performance: 2053.531 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (335 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 27.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 16 steps, 0.0 ps. 74: Generated 330891 of the 330891 non-bonded parameter combinations 74: 74: Generated 330891 of the 330891 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.021 0.011 198.6 74: (ns/day) (hour/ns) 74: Performance: 138.824 0.173 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'spc2', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 193.1 74: (ns/day) (hour/ns) 74: Performance: 1977.084 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (324 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: 74: NOTE 3 [file unknown]: 74: You are using constraints on all bonds, whereas the forcefield has been 74: parametrized only with constraints involving hydrogen atoms. We suggest 74: using constraints = h-bonds instead, this will also improve performance. 74: 74: Number of degrees of freedom in T-Coupling group System is 23.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 74: NVE simulation: will use the initial temperature of 456.887 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 74: There are 9 non-linear virtual site constructions. Their contribution to 74: the energy error is approximated. In most cases this does not affect the 74: error significantly. 74: 74: 74: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 6 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'Alanine dipeptide in vacuo' 74: 16 steps, 0.0 ps. 74: Generated 2145 of the 2145 non-bonded parameter combinations 74: 74: Generated 2145 of the 2145 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 74: 74: turning all bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 74: 74: Cleaning up constraints and constant bonded interactions with virtual sites 74: 74: Removed 18 Angles with virtual sites, 21 left 74: 74: Removed 10 Proper Dih.s with virtual sites, 44 left 74: 74: Converted 15 Constraints with virtual sites to connections, 7 left 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.742 nm, buffer size 0.042 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.737 nm, buffer size 0.037 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.017 0.009 197.9 74: (ns/day) (hour/ns) 74: Performance: 166.444 0.144 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'Alanine dipeptide in vacuo', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 194.6 74: (ns/day) (hour/ns) 74: Performance: 1322.583 0.018 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (27 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: 74: NOTE 3 [file unknown]: 74: You are using constraints on all bonds, whereas the forcefield has been 74: parametrized only with constraints involving hydrogen atoms. We suggest 74: using constraints = h-bonds instead, this will also improve performance. 74: 74: Number of degrees of freedom in T-Coupling group System is 23.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 74: NVE simulation: will use the initial temperature of 456.887 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 74: There are 9 non-linear virtual site constructions. Their contribution to 74: the energy error is approximated. In most cases this does not affect the 74: error significantly. 74: 74: 74: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 6 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'Alanine dipeptide in vacuo' 74: 16 steps, 0.0 ps. 74: Generated 2145 of the 2145 non-bonded parameter combinations 74: 74: Generated 2145 of the 2145 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 74: 74: turning all bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 74: 74: Cleaning up constraints and constant bonded interactions with virtual sites 74: 74: Removed 18 Angles with virtual sites, 21 left 74: 74: Removed 10 Proper Dih.s with virtual sites, 44 left 74: 74: Converted 15 Constraints with virtual sites to connections, 7 left 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.742 nm, buffer size 0.042 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.737 nm, buffer size 0.037 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.023 0.012 198.9 74: (ns/day) (hour/ns) 74: Performance: 125.218 0.192 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'Alanine dipeptide in vacuo', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 194.4 74: (ns/day) (hour/ns) 74: Performance: 1351.007 0.018 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (30 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: 74: NOTE 3 [file unknown]: 74: You are using constraints on all bonds, whereas the forcefield has been 74: parametrized only with constraints involving hydrogen atoms. We suggest 74: using constraints = h-bonds instead, this will also improve performance. 74: 74: Number of degrees of freedom in T-Coupling group System is 23.00 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: 74: There are 9 non-linear virtual site constructions. Their contribution to 74: the energy error is approximated. In most cases this does not affect the 74: error significantly. 74: 74: 74: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 5 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 80, rlist from 0.75 to 0.871 74: 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'Alanine dipeptide in vacuo' 74: 16 steps, 0.0 ps. 74: Generated 2145 of the 2145 non-bonded parameter combinations 74: 74: Generated 2145 of the 2145 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 74: 74: turning all bonds into constraints... 74: 74: Cleaning up constraints and constant bonded interactions with virtual sites 74: 74: Removed 18 Angles with virtual sites, 21 left 74: 74: Removed 10 Proper Dih.s with virtual sites, 44 left 74: 74: Converted 15 Constraints with virtual sites to connections, 7 left 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.754 nm, buffer size 0.054 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.034 0.017 198.9 74: (ns/day) (hour/ns) 74: Performance: 85.580 0.280 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 80, rlist from 0.75 to 0.871 74: 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'Alanine dipeptide in vacuo', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 193.7 74: (ns/day) (hour/ns) 74: Performance: 1276.278 0.019 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (107 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: 74: NOTE 3 [file unknown]: 74: You are using constraints on all bonds, whereas the forcefield has been 74: parametrized only with constraints involving hydrogen atoms. We suggest 74: using constraints = h-bonds instead, this will also improve performance. 74: 74: Number of degrees of freedom in T-Coupling group System is 23.00 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: 74: There are 9 non-linear virtual site constructions. Their contribution to 74: the energy error is approximated. In most cases this does not affect the 74: error significantly. 74: 74: 74: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 5 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 25, rlist from 0.73 to 0.814 74: 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'Alanine dipeptide in vacuo' 74: 16 steps, 0.0 ps. 74: Generated 2145 of the 2145 non-bonded parameter combinations 74: 74: Generated 2145 of the 2145 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 74: 74: turning all bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 74: 74: Cleaning up constraints and constant bonded interactions with virtual sites 74: 74: Removed 18 Angles with virtual sites, 21 left 74: 74: Removed 10 Proper Dih.s with virtual sites, 44 left 74: 74: Converted 15 Constraints with virtual sites to connections, 7 left 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.733 nm, buffer size 0.033 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.729 nm, buffer size 0.029 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.043 0.021 199.4 74: (ns/day) (hour/ns) 74: Performance: 68.917 0.348 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 25, rlist from 0.73 to 0.814 74: 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun 'Alanine dipeptide in vacuo', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 13 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.003 0.002 195.9 74: (ns/day) (hour/ns) 74: Performance: 828.928 0.029 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (68 ms) 74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1604 ms total) 74: 74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.028 0.014 198.9 74: (ns/day) (hour/ns) 74: Performance: 104.888 0.229 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 186.2 74: (ns/day) (hour/ns) 74: Performance: 1142.331 0.021 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (33 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.021 0.010 198.2 74: (ns/day) (hour/ns) 74: Performance: 141.072 0.170 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 14 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.002 145.4 74: (ns/day) (hour/ns) 74: Performance: 978.960 0.025 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (30 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.024 0.012 198.8 74: (ns/day) (hour/ns) 74: Performance: 119.935 0.200 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 13 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.002 123.9 74: (ns/day) (hour/ns) 74: Performance: 798.315 0.030 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (32 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.037 0.019 199.2 74: (ns/day) (hour/ns) 74: Performance: 78.518 0.306 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 183.0 74: (ns/day) (hour/ns) 74: Performance: 1136.222 0.021 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (36 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.025 0.013 199.0 74: (ns/day) (hour/ns) 74: Performance: 116.897 0.205 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 11 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.002 105.4 74: (ns/day) (hour/ns) 74: Performance: 676.691 0.035 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (33 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.025 0.013 198.8 74: (ns/day) (hour/ns) 74: Performance: 116.842 0.205 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 11 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.004 0.002 189.8 74: (ns/day) (hour/ns) 74: Performance: 641.394 0.037 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (32 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.022 0.011 198.7 74: (ns/day) (hour/ns) 74: Performance: 131.769 0.182 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 15 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 164.2 74: (ns/day) (hour/ns) 74: Performance: 1290.447 0.019 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (29 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.026 0.013 198.9 74: (ns/day) (hour/ns) 74: Performance: 110.864 0.216 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 185.9 74: (ns/day) (hour/ns) 74: Performance: 1400.772 0.017 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (29 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.023 0.011 198.7 74: (ns/day) (hour/ns) 74: Performance: 128.231 0.187 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 188.6 74: (ns/day) (hour/ns) 74: Performance: 1480.200 0.016 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (28 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.022 0.011 198.6 74: (ns/day) (hour/ns) 74: Performance: 134.784 0.178 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 12 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.003 0.002 191.3 74: (ns/day) (hour/ns) 74: Performance: 967.278 0.025 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (29 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.021 0.011 198.6 74: (ns/day) (hour/ns) 74: Performance: 137.907 0.174 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 187.6 74: (ns/day) (hour/ns) 74: Performance: 1468.906 0.016 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (27 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.033 0.016 199.5 74: (ns/day) (hour/ns) 74: Performance: 89.267 0.269 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 188.2 74: (ns/day) (hour/ns) 74: Performance: 1492.392 0.016 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (34 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.027 0.014 199.5 74: (ns/day) (hour/ns) 74: Performance: 107.808 0.223 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 14 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 156.7 74: (ns/day) (hour/ns) 74: Performance: 1232.858 0.019 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (32 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.024 0.012 199.4 74: (ns/day) (hour/ns) 74: Performance: 119.840 0.200 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 12 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 129.2 74: (ns/day) (hour/ns) 74: Performance: 1039.236 0.023 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (28 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.024 0.012 199.4 74: (ns/day) (hour/ns) 74: Performance: 120.557 0.199 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 15 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 157.5 74: (ns/day) (hour/ns) 74: Performance: 1273.903 0.019 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (29 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.033 0.016 199.6 74: (ns/day) (hour/ns) 74: Performance: 89.196 0.269 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 15 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 163.6 74: (ns/day) (hour/ns) 74: Performance: 1330.582 0.018 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (33 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.046 0.023 199.7 74: (ns/day) (hour/ns) 74: Performance: 63.404 0.379 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 187.0 74: (ns/day) (hour/ns) 74: Performance: 1438.719 0.017 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (39 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.026 0.013 199.5 74: (ns/day) (hour/ns) 74: Performance: 111.968 0.214 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 185.0 74: (ns/day) (hour/ns) 74: Performance: 1432.030 0.017 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (28 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.024 0.012 199.5 74: (ns/day) (hour/ns) 74: Performance: 123.296 0.195 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 185.6 74: (ns/day) (hour/ns) 74: Performance: 1513.659 0.016 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (27 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.038 0.019 199.6 74: (ns/day) (hour/ns) 74: Performance: 77.672 0.309 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 185.5 74: (ns/day) (hour/ns) 74: Performance: 1515.521 0.016 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (33 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.030 0.015 199.5 74: (ns/day) (hour/ns) 74: Performance: 97.829 0.245 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 188.9 74: (ns/day) (hour/ns) 74: Performance: 1530.963 0.016 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (32 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: 74: NVE simulation: will use the initial temperature of 294.908 K for 74: determining the Verlet buffer size 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.029 0.014 199.6 74: (ns/day) (hour/ns) 74: Performance: 101.533 0.236 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 15 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.003 0.001 187.5 74: (ns/day) (hour/ns) 74: Performance: 1031.752 0.023 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (31 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.023 0.012 198.9 74: (ns/day) (hour/ns) 74: Performance: 124.954 0.192 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 181.1 74: (ns/day) (hour/ns) 74: Performance: 1175.237 0.020 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (38 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.028 0.014 199.0 74: (ns/day) (hour/ns) 74: Performance: 102.903 0.233 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 12 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.004 0.002 190.0 74: (ns/day) (hour/ns) 74: Performance: 769.113 0.031 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (44 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.025 0.013 199.0 74: (ns/day) (hour/ns) 74: Performance: 116.786 0.206 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 187.3 74: (ns/day) (hour/ns) 74: Performance: 1109.417 0.022 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (40 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.022 0.011 198.6 74: (ns/day) (hour/ns) 74: Performance: 130.033 0.185 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 180.8 74: (ns/day) (hour/ns) 74: Performance: 1178.835 0.020 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (38 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.022 0.011 198.7 74: (ns/day) (hour/ns) 74: Performance: 134.971 0.178 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.003 0.002 183.0 74: (ns/day) (hour/ns) 74: Performance: 932.717 0.026 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (40 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.021 0.010 198.6 74: (ns/day) (hour/ns) 74: Performance: 141.799 0.169 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 180.4 74: (ns/day) (hour/ns) 74: Performance: 1137.060 0.021 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (37 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.137 0.069 199.8 74: (ns/day) (hour/ns) 74: Performance: 21.432 1.120 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 182.5 74: (ns/day) (hour/ns) 74: Performance: 1161.062 0.021 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (96 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.019 0.010 198.5 74: (ns/day) (hour/ns) 74: Performance: 152.373 0.158 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.003 0.001 186.5 74: (ns/day) (hour/ns) 74: Performance: 1054.355 0.023 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (40 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.021 0.010 198.4 74: (ns/day) (hour/ns) 74: Performance: 140.707 0.171 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 181.1 74: (ns/day) (hour/ns) 74: Performance: 1164.133 0.021 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (39 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.023 0.012 199.0 74: (ns/day) (hour/ns) 74: Performance: 127.175 0.189 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.003 0.001 183.6 74: (ns/day) (hour/ns) 74: Performance: 1076.650 0.022 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (39 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 79.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun '30 atom system in water' 74: 16 steps, 0.0 ps. 74: Generated 2485 of the 2485 non-bonded parameter combinations 74: 74: Generated 2485 of the 2485 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'nonanol' 74: 74: turning H bonds into constraints... 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: turning H bonds into constraints... 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.024 0.012 198.8 74: (ns/day) (hour/ns) 74: Performance: 120.640 0.199 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.trr' 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: NOTE: 12 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.004 0.002 189.8 74: (ns/day) (hour/ns) 74: Performance: 688.488 0.035 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (40 ms) 74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (1190 ms total) 74: 74: [----------] 2 tests from Angles1/SimpleMdrunTest 74: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/0 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file angles1.top, line 72]: 74: In moleculetype 'butane' 4 atoms are not bound by a potential or 74: constraint to any other atom in the same moleculetype. Although 74: technically this might not cause issues in a simulation, this often means 74: that the user forgot to add a bond/potential/constraint or put multiple 74: molecules in the same moleculetype definition by mistake. Run with -v to 74: get information for each atom. 74: 74: Number of degrees of freedom in T-Coupling group System is 9.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0_input.mdp]: 74: NVE simulation: will use the initial temperature of 238.919 K for 74: determining the Verlet buffer size 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'This_incredible_box_of_butane' 74: 50 steps, 0.1 ps. 74: Generated 3 of the 3 non-bonded parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'butane' 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/angles1.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 238.919 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.700 nm, buffer size 0.000 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.700 nm, buffer size 0.000 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.029 0.014 199.0 74: (ns/day) (hour/ns) 74: Performance: 307.297 0.078 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (21 ms) 74: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file angles1.top, line 72]: 74: In moleculetype 'butane' 4 atoms are not bound by a potential or 74: constraint to any other atom in the same moleculetype. Although 74: technically this might not cause issues in a simulation, this often means 74: that the user forgot to add a bond/potential/constraint or put multiple 74: molecules in the same moleculetype definition by mistake. Run with -v to 74: get information for each atom. 74: 74: Number of degrees of freedom in T-Coupling group System is 9.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1_input.mdp]: 74: NVE simulation: will use the initial temperature of 238.919 K for 74: determining the Verlet buffer size 74: 74: 74: There were 3 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'This_incredible_box_of_butane' 74: 50 steps, 0.1 ps. 74: Generated 3 of the 3 non-bonded parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'butane' 74: 74: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/angles1.gro' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 238.919 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.700 nm, buffer size 0.000 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.700 nm, buffer size 0.000 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.017 0.009 199.0 74: (ns/day) (hour/ns) 74: Performance: 515.172 0.047 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (14 ms) 74: [----------] 2 tests from Angles1/SimpleMdrunTest (36 ms total) 74: 74: [----------] Global test environment tear-down 74: [==========] 53 tests from 5 test suites ran. (4530 ms total) 74: [ PASSED ] 53 tests. 74/92 Test #74: MdrunNonIntegratorTests ................... Passed 4.55 sec test 75 Start 75: MdrunTpiTests 75: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-tpi-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunTpiTests.xml" 75: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 75: Test timeout computed to be: 600 75: [==========] Running 3 tests from 1 test suite. 75: [----------] Global test environment set-up. 75: [----------] 3 tests from Simple/TpiTest 75: [ RUN ] Simple/TpiTest.ReproducesOutput/0 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 75: TPI is not implemented for GPUs. 75: 75: Using 1 MPI thread 75: Using 1 OpenMP thread 75: 75: 75: NOTE: Thread affinity was not set. 75: Reading frames from gro file '216 water molecules', 648 atoms. 75: Reading frame 0 time 0.000 mu 6.291e+01 6.291e+01 75: Last frame 0 time 0.000 75: Generated 331705 of the 331705 non-bonded parameter combinations 75: 75: Generated 331705 of the 331705 1-4 parameter combinations 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: 75: Excluding 3 bonded neighbours molecule type 'methane' 75: Analysing residue names: 75: There are: 216 Water residues 75: There are: 1 Other residues 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data 75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (325 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/1 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 75: TPI is not implemented for GPUs. 75: 75: Using 1 MPI thread 75: Using 1 OpenMP thread 75: 75: 75: NOTE: Thread affinity was not set. 75: Reading frames from gro file '216 water molecules', 648 atoms. 75: Reading frame 0 time 0.000 mu 4.535e+01 4.535e+01 75: Last frame 0 time 0.000 75: Generated 331705 of the 331705 non-bonded parameter combinations 75: 75: Generated 331705 of the 331705 1-4 parameter combinations 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: 75: Excluding 3 bonded neighbours molecule type 'methane' 75: Analysing residue names: 75: There are: 216 Water residues 75: There are: 1 Other residues 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data 75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (304 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/2 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 75: TPI is not implemented for GPUs. 75: 75: Using 1 MPI thread 75: Using 1 OpenMP thread 75: 75: 75: NOTE: Thread affinity was not set. 75: Reading frames from gro file '216 water molecules', 648 atoms. 75: Reading frame 0 time 0.000 mu 6.203e+01 6.203e+01 75: Last frame 0 time 0.000 75: Generated 331705 of the 331705 non-bonded parameter combinations 75: 75: Generated 331705 of the 331705 1-4 parameter combinations 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: 75: Excluding 3 bonded neighbours molecule type 'methane' 75: Analysing residue names: 75: There are: 216 Water residues 75: There are: 1 Other residues 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data 75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (303 ms) 75: [----------] 3 tests from Simple/TpiTest (933 ms total) 75: 75: [----------] Global test environment tear-down 75: [==========] 3 tests from 1 test suite ran. (967 ms total) 75: [ PASSED ] 3 tests. 75/92 Test #75: MdrunTpiTests ............................. Passed 0.98 sec test 76 Start 76: MdrunMpiTests 76: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-mpi-test "-ntomp" "2" "-ntmpi" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunMpiTests.xml" 76: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 76: Test timeout computed to be: 600 76: [==========] Running 16 tests from 2 test suites. 76: [----------] Global test environment set-up. 76: [----------] 4 tests from MimicTest 76: [ RUN ] MimicTest.OneQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 76: For a correct single-point energy evaluation with nsteps = 0, use 76: continuation = yes to avoid constraining the input coordinates. 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group rest is 21.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 76: NVE simulation with an initial temperature of zero: will use a Verlet 76: buffer of 10%. Check your energy drift! 76: 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads 76: Using 2 OpenMP threads per tMPI thread 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro' 76: 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: 76: NOTE: 26 % of the run time was spent in domain decomposition, 76: 14 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.000 381.3 76: (ns/day) (hour/ns) 76: Performance: 196.204 0.122 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1609525238 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: 76: Generated 10 of the 10 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data 76: [ OK ] MimicTest.OneQuantumMol (8 ms) 76: [ RUN ] MimicTest.AllQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 76: For a correct single-point energy evaluation with nsteps = 0, use 76: continuation = yes to avoid constraining the input coordinates. 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group rest is 21.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 76: NVE simulation with an initial temperature of zero: will use a Verlet 76: buffer of 10%. Check your energy drift! 76: 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads 76: Using 2 OpenMP threads per tMPI thread 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro' 76: 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: 76: NOTE: 27 % of the run time was spent in domain decomposition, 76: 13 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.000 378.8 76: (ns/day) (hour/ns) 76: Performance: 205.203 0.117 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -10485921 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: 76: Generated 10 of the 10 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data 76: [ OK ] MimicTest.AllQuantumMol (7 ms) 76: [ RUN ] MimicTest.TwoQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 76: For a correct single-point energy evaluation with nsteps = 0, use 76: continuation = yes to avoid constraining the input coordinates. 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group rest is 21.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 76: NVE simulation with an initial temperature of zero: will use a Verlet 76: buffer of 10%. Check your energy drift! 76: 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads 76: Using 2 OpenMP threads per tMPI thread 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro' 76: 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: 76: NOTE: 24 % of the run time was spent in domain decomposition, 76: 13 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.000 379.0 76: (ns/day) (hour/ns) 76: Performance: 182.334 0.132 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1050629 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: 76: Generated 10 of the 10 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data 76: [ OK ] MimicTest.TwoQuantumMol (7 ms) 76: [ RUN ] MimicTest.BondCuts 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 76: For a correct single-point energy evaluation with nsteps = 0, use 76: continuation = yes to avoid constraining the input coordinates. 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group rest is 66.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 76: NVE simulation: will use the initial temperature of 300.368 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads 76: Using 2 OpenMP threads per tMPI thread 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun 'UNNAMED in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 76: 76: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: 76: NOTE: 20 % of the run time was spent in domain decomposition, 76: 12 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.003 0.001 385.4 76: (ns/day) (hour/ns) 76: Performance: 126.998 0.189 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1111490820 76: 76: Generated 2211 of the 2211 non-bonded parameter combinations 76: 76: Generated 2211 of the 2211 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K 76: 76: Calculated rlist for 1x1 atom pair-list as 1.048 nm, buffer size 0.048 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 1.036 nm, buffer size 0.036 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: [ OK ] MimicTest.BondCuts (18 ms) 76: [----------] 4 tests from MimicTest (42 ms total) 76: 76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group rest is 9.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 76: NVE simulation with an initial temperature of zero: will use a Verlet 76: buffer of 10%. Check your energy drift! 76: 76: 76: There was 1 NOTE 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 9.00 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group rest is 9.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 76: NVE simulation with an initial temperature of zero: will use a Verlet 76: buffer of 10%. Check your energy drift! 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 76: The optimal PME mesh load for parallel simulations is below 0.5 76: and for highly parallel simulations between 0.25 and 0.33, 76: for higher performance, increase the cut-off and the PME grid spacing. 76: 76: 76: 76: There were 2 NOTEs 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 9.00 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 76: The optimal PME mesh load for parallel simulations is below 0.5 76: and for highly parallel simulations between 0.25 and 0.33, 76: for higher performance, increase the cut-off and the PME grid spacing. 76: 76: 76: 76: There was 1 NOTE 76: Setting the LD random seed to 2029973743 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: 76: Generated 3 of the 3 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data 76: Setting the LD random seed to -1409574 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: 76: Generated 3 of the 3 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 1.017 nm, buffer size 0.017 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 1.005 nm, buffer size 0.005 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: Setting the LD random seed to -161056050 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: 76: Generated 3 of the 3 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 76: Calculating fourier grid dimensions for X Y Z 76: Using a fourier grid of 28x28x28, spacing 0.107 0.107 0.107 76: 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data 76: Setting the LD random seed to -984427 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: 76: Generated 3 of the 3 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: Calculating fourier grid dimensions for X Y Z 76: Using a fourier grid of 28x28x28, spacing 0.107 0.107 0.107 76: 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_No.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads 76: Using 2 OpenMP threads per tMPI thread 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 20 steps, 0.0 ps. 76: 76: Writing final coordinates. 76: 76: 76: Dynamic load balancing report: 76: DLB was turned on during the run due to measured imbalance. 76: Average load imbalance: 8.8%. 76: The balanceable part of the MD step is 44%, load imbalance is computed from this. 76: Part of the total run time spent waiting due to load imbalance: 3.9%. 76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 76: 76: 76: NOTE: 42 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.031 0.008 396.8 76: (ns/day) (hour/ns) 76: Performance: 230.883 0.104 76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (11 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot have separate PME ranks when PME is not used 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot have separate PME ranks when PME is not used 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_TemperatureAndPressure.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 76: Changing nstlist from 10 to 50, rlist from 1.009 to 1.15 76: 76: Using 2 MPI threads 76: Using 2 OpenMP threads per tMPI thread 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 20 steps, 0.0 ps. 76: 76: Writing final coordinates. 76: 76: NOTE: 40 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.029 0.008 376.8 76: (ns/day) (hour/ns) 76: Performance: 236.836 0.101 76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (11 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot have separate PME ranks when PME is not used 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot have separate PME ranks when PME is not used 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads 76: Using 2 OpenMP threads per tMPI thread 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 20 steps, 0.0 ps. 76: 76: Writing final coordinates. 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. 76: Average load imbalance: 13.8%. 76: The balanceable part of the MD step is 7%, load imbalance is computed from this. 76: Part of the total run time spent waiting due to load imbalance: 1.0%. 76: 76: 76: NOTE: 19 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.058 0.014 398.5 76: (ns/day) (hour/ns) 76: Performance: 125.283 0.192 76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (152 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads 76: Using 2 OpenMP threads per tMPI thread 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 20 steps, 0.0 ps. 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.051 0.013 397.2 76: (ns/day) (hour/ns) 76: Performance: 142.552 0.168 76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (83 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 76: Changing nstlist from 10 to 100, rlist from 1 to 1 76: 76: Using 2 MPI threads 76: Using 2 OpenMP threads per tMPI thread 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 20 steps, 0.0 ps. 76: 76: Writing final coordinates. 76: 76: NOTE: 20 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.051 0.013 397.9 76: (ns/day) (hour/ns) 76: Performance: 142.318 0.169 76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (29 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 76: Changing nstlist from 10 to 100, rlist from 1 to 1 76: 76: Using 2 MPI threads 76: Using 2 OpenMP threads per tMPI thread 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 20 steps, 0.0 ps. 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.048 0.012 397.0 76: (ns/day) (hour/ns) 76: Performance: 150.787 0.159 76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (25 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (315 ms total) 76: 76: [----------] Global test environment tear-down 76: [==========] 16 tests from 2 test suites ran. (494 ms total) 76: [ PASSED ] 10 tests. 76: [ SKIPPED ] 6 tests, listed below: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76/92 Test #76: MdrunMpiTests ............................. Passed 0.51 sec test 77 Start 77: MdrunMultiSimTests 77: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-multisim-test "-ntmpi" "4" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunMultiSimTests.xml" 77: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 77: Test timeout computed to be: 600 77: [==========] Running 2 tests from 1 test suite. 77: [----------] Global test environment set-up. 77: [----------] 2 tests from InNvt/MultiSimTerminationTest 77: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 77: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (0 ms) 77: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 77: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (0 ms) 77: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 77: 77: [----------] Global test environment tear-down 77: [==========] 2 tests from 1 test suite ran. (39 ms total) 77: [ PASSED ] 2 tests. 77: 77: YOU HAVE 4 DISABLED TESTS 77: 77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.05 sec test 78 Start 78: MdrunMultiSimReplexTests 78: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-multisim-replex-test "-ntmpi" "4" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunMultiSimReplexTests.xml" 78: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 78: Test timeout computed to be: 600 78: [==========] Running 1 test from 1 test suite. 78: [----------] Global test environment set-up. 78: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest 78: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 78: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (0 ms) 78: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 78: 78: [----------] Global test environment tear-down 78: [==========] 1 test from 1 test suite ran. (40 ms total) 78: [ PASSED ] 1 test. 78: 78: YOU HAVE 4 DISABLED TESTS 78: 78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.05 sec test 79 Start 79: MdrunMultiSimReplexEquivalenceTests 79: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-multisim-replex-equivalence-test "-ntmpi" "4" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunMultiSimReplexEquivalenceTests.xml" 79: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 79: Test timeout computed to be: 600 79: [==========] Running 0 tests from 0 test suites. 79: [==========] 0 tests from 0 test suites ran. (0 ms total) 79: [ PASSED ] 0 tests. 79: 79: YOU HAVE 10 DISABLED TESTS 79: 79/92 Test #79: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.01 sec test 80 Start 80: MdrunMpi1RankPmeTests 80: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-mpi-pme-test "-ntomp" "2" "-ntmpi" "1" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunMpi1RankPmeTests.xml" 80: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 80: Test timeout computed to be: 600 80: [==========] Running 19 tests from 1 test suite. 80: [----------] Global test environment set-up. 80: [----------] 19 tests from ReproducesEnergies/PmeTest 80: Number of degrees of freedom in T-Coupling group rest is 12.00 80: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 80: NVE simulation: will use the initial temperature of 1046.791 K for 80: determining the Verlet buffer size 80: 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 80: The optimal PME mesh load for parallel simulations is below 0.5 80: and for highly parallel simulations between 0.25 and 0.33, 80: for higher performance, increase the cut-off and the PME grid spacing. 80: 80: 80: 80: There were 2 NOTEs 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 80: For a correct single-point energy evaluation with nsteps = 0, use 80: continuation = yes to avoid constraining the input coordinates. 80: 80: Number of degrees of freedom in T-Coupling group rest is 13.00 80: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 80: NVE simulation: will use the initial temperature of 966.268 K for 80: determining the Verlet buffer size 80: 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 80: The optimal PME mesh load for parallel simulations is below 0.5 80: and for highly parallel simulations between 0.25 and 0.33, 80: for higher performance, increase the cut-off and the PME grid spacing. 80: 80: 80: 80: There were 3 NOTEs 80: Setting the LD random seed to -136446308 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'Methanol' 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 80: 80: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 80: 80: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: Calculating fourier grid dimensions for X Y Z 80: Using a fourier grid of 28x28x28, spacing 0.107 0.107 0.107 80: 80: Estimate for the relative computational load of the PME mesh part: 1.00 80: 80: This run will generate roughly 0 Mb of data 80: Setting the LD random seed to -402686497 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'Methanol' 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 80: 80: Searching the wall atom type(s) 80: 80: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K 80: 80: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: Calculating fourier grid dimensions for X Y Z 80: Using a fourier grid of 28x28x128, spacing 0.107 0.107 0.118 80: 80: Estimate for the relative computational load of the PME mesh part: 1.00 80: 80: This run will generate roughly 0 Mb of data 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread 80: Using 2 OpenMP threads 80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc-and-methanol' 80: 20 steps, 0.0 ps. 80: 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) 80: Time: 0.037 0.019 199.3 80: (ns/day) (hour/ns) 80: Performance: 97.205 0.247 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (147 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread 80: Using 2 OpenMP threads 80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc-and-methanol' 80: 20 steps, 0.0 ps. 80: 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) 80: Time: 0.028 0.014 198.8 80: (ns/day) (hour/ns) 80: Performance: 128.085 0.187 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (20 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Double-precision build of GROMACS. 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Double-precision build of GROMACS. 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Double-precision build of GROMACS. 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread 80: Using 2 OpenMP threads 80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc-and-methanol' 80: 0 steps, 0.0 ps. 80: 80: Core t (s) Wall t (s) (%) 80: Time: 0.004 0.002 194.3 80: (ns/day) (hour/ns) 80: Performance: 41.866 0.573 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (433 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Double-precision build of GROMACS. 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Double-precision build of GROMACS. 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets using PME rank(s) but the simulation is using only one rank 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets using PME rank(s) but the simulation is using only one rank 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets using PME rank(s) but the simulation is using only one rank 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Double-precision build of GROMACS. 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets using PME rank(s) but the simulation is using only one rank 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Double-precision build of GROMACS. 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets using PME rank(s) but the simulation is using only one rank 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Double-precision build of GROMACS. 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets using PME rank(s) but the simulation is using only one rank 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets using PME rank(s) but the simulation is using only one rank 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Double-precision build of GROMACS. 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets using PME rank(s) but the simulation is using only one rank 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Double-precision build of GROMACS. 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread 80: Using 2 OpenMP threads 80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc-and-methanol' 80: 20 steps, 0.0 ps. 80: 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) 80: Time: 0.151 0.076 199.8 80: (ns/day) (hour/ns) 80: Performance: 23.938 1.003 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (81 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Double-precision build of GROMACS. 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: 80: it targets GPU execution, but no compatible devices were detected 80: PME GPU does not support: 80: Double-precision build of GROMACS. 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) 80: [----------] 19 tests from ReproducesEnergies/PmeTest (684 ms total) 80: 80: [----------] Global test environment tear-down 80: [==========] 19 tests from 1 test suite ran. (746 ms total) 80: [ PASSED ] 4 tests. 80: [ SKIPPED ] 15 tests, listed below: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu 80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 0.76 sec test 81 Start 81: MdrunMpi2RankPmeTests 81: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-mpi-pme-test "-ntomp" "2" "-ntmpi" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunMpi2RankPmeTests.xml" 81: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 81: Test timeout computed to be: 600 81: [==========] Running 19 tests from 1 test suite. 81: [----------] Global test environment set-up. 81: [----------] 19 tests from ReproducesEnergies/PmeTest 81: Number of degrees of freedom in T-Coupling group rest is 12.00 81: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 81: NVE simulation: will use the initial temperature of 1046.791 K for 81: determining the Verlet buffer size 81: 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 81: The optimal PME mesh load for parallel simulations is below 0.5 81: and for highly parallel simulations between 0.25 and 0.33, 81: for higher performance, increase the cut-off and the PME grid spacing. 81: 81: 81: 81: There were 2 NOTEs 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 81: For a correct single-point energy evaluation with nsteps = 0, use 81: continuation = yes to avoid constraining the input coordinates. 81: 81: Number of degrees of freedom in T-Coupling group rest is 13.00 81: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 81: NVE simulation: will use the initial temperature of 966.268 K for 81: determining the Verlet buffer size 81: 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 81: The optimal PME mesh load for parallel simulations is below 0.5 81: and for highly parallel simulations between 0.25 and 0.33, 81: for higher performance, increase the cut-off and the PME grid spacing. 81: 81: 81: 81: There were 3 NOTEs 81: Setting the LD random seed to -1074036916 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'Methanol' 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 81: 81: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 81: 81: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: Calculating fourier grid dimensions for X Y Z 81: Using a fourier grid of 28x28x28, spacing 0.107 0.107 0.107 81: 81: Estimate for the relative computational load of the PME mesh part: 1.00 81: 81: This run will generate roughly 0 Mb of data 81: Setting the LD random seed to 2063073263 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'Methanol' 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 81: 81: Searching the wall atom type(s) 81: 81: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K 81: 81: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: Calculating fourier grid dimensions for X Y Z 81: Using a fourier grid of 28x28x128, spacing 0.107 0.107 0.118 81: 81: Estimate for the relative computational load of the PME mesh part: 1.00 81: 81: This run will generate roughly 0 Mb of data 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads 81: Using 2 OpenMP threads per tMPI thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc-and-methanol' 81: 20 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. 81: Average load imbalance: 11.1%. 81: The balanceable part of the MD step is 9%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 1.0%. 81: 81: 81: NOTE: 22 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) 81: Time: 0.057 0.014 398.2 81: (ns/day) (hour/ns) 81: Performance: 126.398 0.190 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (138 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads 81: Using 2 OpenMP threads per tMPI thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc-and-methanol' 81: 20 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. 81: Average load imbalance: 8.8%. 81: The balanceable part of the MD step is 11%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 0.9%. 81: 81: 81: NOTE: 26 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) 81: Time: 0.051 0.013 397.1 81: (ns/day) (hour/ns) 81: Performance: 142.463 0.168 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (21 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: it targets PME decomposition, but that is not supported 81: PME GPU does not support: 81: Double-precision build of GROMACS. 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: it targets PME decomposition, but that is not supported 81: PME GPU does not support: 81: Double-precision build of GROMACS. 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: it targets PME decomposition, but that is not supported 81: PME GPU does not support: 81: Double-precision build of GROMACS. 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads 81: Using 2 OpenMP threads per tMPI thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc-and-methanol' 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) 81: Time: 0.007 0.002 382.1 81: (ns/day) (hour/ns) 81: Performance: 47.226 0.508 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (406 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: it targets PME decomposition, but that is not supported 81: PME GPU does not support: 81: Double-precision build of GROMACS. 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: it targets PME decomposition, but that is not supported 81: PME GPU does not support: 81: Double-precision build of GROMACS. 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads 81: Using 2 OpenMP threads per tMPI thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc-and-methanol' 81: 20 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) 81: Time: 0.053 0.013 396.8 81: (ns/day) (hour/ns) 81: Performance: 136.019 0.176 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (81 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads 81: Using 2 OpenMP threads per tMPI thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc-and-methanol' 81: 20 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) 81: Time: 0.054 0.014 397.4 81: (ns/day) (hour/ns) 81: Performance: 134.339 0.179 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (20 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: PME GPU does not support: 81: Double-precision build of GROMACS. 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: PME GPU does not support: 81: Double-precision build of GROMACS. 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: PME GPU does not support: 81: Double-precision build of GROMACS. 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads 81: Using 2 OpenMP threads per tMPI thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc-and-methanol' 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) 81: Time: 0.008 0.002 386.4 81: (ns/day) (hour/ns) 81: Performance: 42.586 0.564 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (325 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: PME GPU does not support: 81: Double-precision build of GROMACS. 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: PME GPU does not support: 81: Double-precision build of GROMACS. 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads 81: Using 2 OpenMP threads per tMPI thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc-and-methanol' 81: 20 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. 81: Average load imbalance: 8.0%. 81: The balanceable part of the MD step is 10%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 0.8%. 81: 81: 81: NOTE: 23 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) 81: Time: 0.047 0.012 397.0 81: (ns/day) (hour/ns) 81: Performance: 153.333 0.157 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (21 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: it targets PME decomposition, but that is not supported 81: PME GPU does not support: 81: Double-precision build of GROMACS. 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: 81: it targets GPU execution, but no compatible devices were detected 81: it targets PME decomposition, but that is not supported 81: PME GPU does not support: 81: Double-precision build of GROMACS. 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) 81: [----------] 19 tests from ReproducesEnergies/PmeTest (1017 ms total) 81: 81: [----------] Global test environment tear-down 81: [==========] 19 tests from 1 test suite ran. (1052 ms total) 81: [ PASSED ] 7 tests. 81: [ SKIPPED ] 12 tests, listed below: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu 81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 1.07 sec test 82 Start 82: MdrunCoordinationBasicTests1Rank 82: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-coordination-basic-test "-ntmpi" "1" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunCoordinationBasicTests1Rank.xml" 82: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 82: Test timeout computed to be: 1920 82: [==========] Running 1 test from 1 test suite. 82: [----------] Global test environment set-up. 82: [----------] 1 test from BasicPropagators/PeriodicActionsTest 82: [ RUN ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of 82: your simulation. 82: 82: 82: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: 82: 82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread 82: Using 1 OpenMP thread 82: 82: 82: NOTE: Thread affinity was not set. 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) 82: Time: 0.010 0.010 99.5 82: (ns/day) (hour/ns) 82: Performance: 147.903 0.162 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of 82: your simulation. 82: 82: 82: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: 82: 82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread 82: Using 1 OpenMP thread 82: 82: 82: NOTE: Thread affinity was not set. 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) 82: Time: 0.004 0.004 98.9 82: (ns/day) (hour/ns) 82: Performance: 338.383 0.071 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of 82: your simulation. 82: 82: 82: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: 82: 82: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: COM removal frequency is set to (1). 82: Other settings require a global communication frequency of 4. 82: Note that this will require additional global communication steps, 82: which will reduce performance when using multiple ranks. 82: Consider setting nstcomm to a multiple of 4. 82: 82: 82: There were 5 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread 82: Using 1 OpenMP thread 82: 82: 82: NOTE: Thread affinity was not set. 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) 82: Time: 0.009 0.009 99.5 82: (ns/day) (hour/ns) 82: Performance: 168.631 0.142 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of 82: your simulation. 82: 82: 82: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: 82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: COM removal frequency is set to (1). 82: Other settings require a global communication frequency of 100. 82: Note that this will require additional global communication steps, 82: which will reduce performance when using multiple ranks. 82: Consider setting nstcomm to a multiple of 100. 82: 82: 82: There were 4 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread 82: Using 1 OpenMP thread 82: 82: 82: NOTE: Thread affinity was not set. 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) 82: Time: 0.008 0.008 99.3 82: (ns/day) (hour/ns) 82: Performance: 190.642 0.126 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of 82: your simulation. 82: 82: 82: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: 82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: COM removal frequency is set to (1). 82: Other settings require a global communication frequency of 100. 82: Note that this will require additional global communication steps, 82: which will reduce performance when using multiple ranks. 82: Consider setting nstcomm to a multiple of 100. 82: 82: 82: There were 4 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread 82: Using 1 OpenMP thread 82: 82: 82: NOTE: Thread affinity was not set. 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) 82: Time: 0.008 0.008 99.3 82: (ns/day) (hour/ns) 82: Performance: 179.688 0.134 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of 82: your simulation. 82: 82: 82: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: 82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: COM removal frequency is set to (1). 82: Other settings require a global communication frequency of 100. 82: Note that this will require additional global communication steps, 82: which will reduce performance when using multiple ranks. 82: Consider setting nstcomm to a multiple of 100. 82: 82: 82: There were 4 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread 82: Using 1 OpenMP thread 82: 82: 82: NOTE: Thread affinity was not set. 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) 82: Time: 0.008 0.008 99.4 82: (ns/day) (hour/ns) 82: Performance: 180.019 0.133 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (84 ms) 82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (84 ms total) 82: 82: [----------] Global test environment tear-down 82: [==========] 1 test from 1 test suite ran. (125 ms total) 82: [ PASSED ] 1 test. 82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.14 sec test 83 Start 83: MdrunCoordinationBasicTests2Ranks 83: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-coordination-basic-test "-ntmpi" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunCoordinationBasicTests2Ranks.xml" 83: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 83: Test timeout computed to be: 1920 83: [==========] Running 1 test from 1 test suite. 83: [----------] Global test environment set-up. 83: [----------] 1 test from BasicPropagators/PeriodicActionsTest 83: [ RUN ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 83: that with the Verlet scheme, nstlist has no effect on the accuracy of 83: your simulation. 83: 83: 83: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: Setting nstcalcenergy (100) equal to nstenergy (1) 83: 83: Number of degrees of freedom in T-Coupling group System is 33.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: NVE simulation: will use the initial temperature of 68.810 K for 83: determining the Verlet buffer size 83: 83: 83: There were 3 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads 83: Using 1 OpenMP thread per tMPI thread 83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. 83: This can lead to significant performance degradation. 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Argon' 83: 16 steps, 0.0 ps. 83: Generated 1 of the 1 non-bonded parameter combinations 83: 83: Excluding 1 bonded neighbours molecule type 'Argon' 83: 83: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data 83: 83: Writing final coordinates. 83: 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. 83: Average load imbalance: 0.9%. 83: The balanceable part of the MD step is 55%, load imbalance is computed from this. 83: Part of the total run time spent waiting due to load imbalance: 0.5%. 83: 83: 83: NOTE: 46 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) 83: Time: 0.023 0.012 198.7 83: (ns/day) (hour/ns) 83: Performance: 126.566 0.190 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 83: that with the Verlet scheme, nstlist has no effect on the accuracy of 83: your simulation. 83: 83: 83: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: Setting nstcalcenergy (100) equal to nstenergy (1) 83: 83: Number of degrees of freedom in T-Coupling group System is 33.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: NVE simulation: will use the initial temperature of 68.810 K for 83: determining the Verlet buffer size 83: 83: 83: There were 3 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads 83: Using 1 OpenMP thread per tMPI thread 83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. 83: This can lead to significant performance degradation. 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Argon' 83: 16 steps, 0.0 ps. 83: Generated 1 of the 1 non-bonded parameter combinations 83: 83: Excluding 1 bonded neighbours molecule type 'Argon' 83: 83: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data 83: 83: Writing final coordinates. 83: 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. 83: Average load imbalance: 2.2%. 83: The balanceable part of the MD step is 49%, load imbalance is computed from this. 83: Part of the total run time spent waiting due to load imbalance: 1.1%. 83: 83: 83: NOTE: 45 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) 83: Time: 0.013 0.007 197.4 83: (ns/day) (hour/ns) 83: Performance: 224.987 0.107 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 83: that with the Verlet scheme, nstlist has no effect on the accuracy of 83: your simulation. 83: 83: 83: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: Setting nstcalcenergy (100) equal to nstenergy (4) 83: 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 83: setting nstcomm equal to nstcalcenergy for less overhead 83: 83: Number of degrees of freedom in T-Coupling group System is 33.00 83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: NVE simulation: will use the initial temperature of 68.810 K for 83: determining the Verlet buffer size 83: 83: 83: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: COM removal frequency is set to (1). 83: Other settings require a global communication frequency of 4. 83: Note that this will require additional global communication steps, 83: which will reduce performance when using multiple ranks. 83: Consider setting nstcomm to a multiple of 4. 83: 83: 83: There were 5 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads 83: Using 1 OpenMP thread per tMPI thread 83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. 83: This can lead to significant performance degradation. 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Argon' 83: 16 steps, 0.0 ps. 83: Generated 1 of the 1 non-bonded parameter combinations 83: 83: Excluding 1 bonded neighbours molecule type 'Argon' 83: 83: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data 83: 83: Writing final coordinates. 83: 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. 83: Average load imbalance: 2.0%. 83: The balanceable part of the MD step is 41%, load imbalance is computed from this. 83: Part of the total run time spent waiting due to load imbalance: 0.8%. 83: 83: 83: NOTE: 46 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) 83: Time: 0.014 0.007 198.1 83: (ns/day) (hour/ns) 83: Performance: 213.832 0.112 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 83: that with the Verlet scheme, nstlist has no effect on the accuracy of 83: your simulation. 83: 83: 83: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 83: setting nstcomm equal to nstcalcenergy for less overhead 83: 83: Number of degrees of freedom in T-Coupling group System is 33.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: NVE simulation: will use the initial temperature of 68.810 K for 83: determining the Verlet buffer size 83: 83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: COM removal frequency is set to (1). 83: Other settings require a global communication frequency of 100. 83: Note that this will require additional global communication steps, 83: which will reduce performance when using multiple ranks. 83: Consider setting nstcomm to a multiple of 100. 83: 83: 83: There were 4 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads 83: Using 1 OpenMP thread per tMPI thread 83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. 83: This can lead to significant performance degradation. 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Argon' 83: 16 steps, 0.0 ps. 83: Generated 1 of the 1 non-bonded parameter combinations 83: 83: Excluding 1 bonded neighbours molecule type 'Argon' 83: 83: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data 83: 83: Writing final coordinates. 83: 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. 83: Average load imbalance: 2.2%. 83: The balanceable part of the MD step is 42%, load imbalance is computed from this. 83: Part of the total run time spent waiting due to load imbalance: 1.0%. 83: 83: 83: NOTE: 48 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) 83: Time: 0.028 0.014 198.8 83: (ns/day) (hour/ns) 83: Performance: 104.785 0.229 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 83: that with the Verlet scheme, nstlist has no effect on the accuracy of 83: your simulation. 83: 83: 83: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 83: setting nstcomm equal to nstcalcenergy for less overhead 83: 83: Number of degrees of freedom in T-Coupling group System is 33.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: NVE simulation: will use the initial temperature of 68.810 K for 83: determining the Verlet buffer size 83: 83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: COM removal frequency is set to (1). 83: Other settings require a global communication frequency of 100. 83: Note that this will require additional global communication steps, 83: which will reduce performance when using multiple ranks. 83: Consider setting nstcomm to a multiple of 100. 83: 83: 83: There were 4 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads 83: Using 1 OpenMP thread per tMPI thread 83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. 83: This can lead to significant performance degradation. 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Argon' 83: 16 steps, 0.0 ps. 83: Generated 1 of the 1 non-bonded parameter combinations 83: 83: Excluding 1 bonded neighbours molecule type 'Argon' 83: 83: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data 83: 83: Writing final coordinates. 83: 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. 83: Average load imbalance: 2.5%. 83: The balanceable part of the MD step is 40%, load imbalance is computed from this. 83: Part of the total run time spent waiting due to load imbalance: 1.0%. 83: 83: 83: NOTE: 47 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) 83: Time: 0.019 0.010 198.2 83: (ns/day) (hour/ns) 83: Performance: 150.200 0.160 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 83: that with the Verlet scheme, nstlist has no effect on the accuracy of 83: your simulation. 83: 83: 83: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 83: setting nstcomm equal to nstcalcenergy for less overhead 83: 83: Number of degrees of freedom in T-Coupling group System is 33.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: NVE simulation: will use the initial temperature of 68.810 K for 83: determining the Verlet buffer size 83: 83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: COM removal frequency is set to (1). 83: Other settings require a global communication frequency of 100. 83: Note that this will require additional global communication steps, 83: which will reduce performance when using multiple ranks. 83: Consider setting nstcomm to a multiple of 100. 83: 83: 83: There were 4 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads 83: Using 1 OpenMP thread per tMPI thread 83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. 83: This can lead to significant performance degradation. 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Argon' 83: 16 steps, 0.0 ps. 83: Generated 1 of the 1 non-bonded parameter combinations 83: 83: Excluding 1 bonded neighbours molecule type 'Argon' 83: 83: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data 83: 83: Writing final coordinates. 83: 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. 83: Average load imbalance: 1.3%. 83: The balanceable part of the MD step is 42%, load imbalance is computed from this. 83: Part of the total run time spent waiting due to load imbalance: 0.5%. 83: 83: 83: NOTE: 47 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) 83: Time: 0.018 0.009 197.9 83: (ns/day) (hour/ns) 83: Performance: 164.083 0.146 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (98 ms) 83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (98 ms total) 83: 83: [----------] Global test environment tear-down 83: [==========] 1 test from 1 test suite ran. (134 ms total) 83: [ PASSED ] 1 test. 83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.15 sec test 84 Start 84: MdrunCoordinationCouplingTests1Rank 84: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-coordination-coupling-test "-ntmpi" "1" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunCoordinationCouplingTests1Rank.xml" 84: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 84: Test timeout computed to be: 1920 84: [==========] Running 25 tests from 1 test suite. 84: [----------] Global test environment set-up. 84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.011 0.011 99.3 84: (ns/day) (hour/ns) 84: Performance: 134.702 0.178 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.1 84: (ns/day) (hour/ns) 84: Performance: 230.423 0.104 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 4. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 4. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.2 84: (ns/day) (hour/ns) 84: Performance: 250.075 0.096 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 100. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.012 0.012 99.6 84: (ns/day) (hour/ns) 84: Performance: 121.374 0.198 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 100. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.010 0.010 99.3 84: (ns/day) (hour/ns) 84: Performance: 152.751 0.157 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 100. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) 84: Performance: 147.287 0.163 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (89 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) 84: Performance: 211.341 0.114 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.007 99.5 84: (ns/day) (hour/ns) 84: Performance: 225.036 0.107 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.2 84: (ns/day) (hour/ns) 84: Performance: 303.089 0.079 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.011 0.011 99.5 84: (ns/day) (hour/ns) 84: Performance: 135.753 0.177 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.2 84: (ns/day) (hour/ns) 84: Performance: 177.836 0.135 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.5 84: (ns/day) (hour/ns) 84: Performance: 155.108 0.155 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (86 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) 84: Performance: 153.692 0.156 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.2 84: (ns/day) (hour/ns) 84: Performance: 256.062 0.094 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) 84: Performance: 238.413 0.101 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.5 84: (ns/day) (hour/ns) 84: Performance: 162.549 0.148 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.1 84: (ns/day) (hour/ns) 84: Performance: 201.887 0.119 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 98.9 84: (ns/day) (hour/ns) 84: Performance: 249.306 0.096 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (76 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) 84: Performance: 192.170 0.125 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) 84: Performance: 338.624 0.071 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) 84: Performance: 341.553 0.070 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.5 84: (ns/day) (hour/ns) 84: Performance: 198.460 0.121 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) 84: Performance: 230.708 0.104 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.5 84: (ns/day) (hour/ns) 84: Performance: 190.589 0.126 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (62 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.5 84: (ns/day) (hour/ns) 84: Performance: 197.905 0.121 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.3 84: (ns/day) (hour/ns) 84: Performance: 308.926 0.078 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.3 84: (ns/day) (hour/ns) 84: Performance: 318.245 0.075 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.5 84: (ns/day) (hour/ns) 84: Performance: 199.237 0.120 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.5 84: (ns/day) (hour/ns) 84: Performance: 216.518 0.111 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.5 84: (ns/day) (hour/ns) 84: Performance: 196.404 0.122 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (64 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.5 84: (ns/day) (hour/ns) 84: Performance: 180.472 0.133 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) 84: Performance: 330.628 0.073 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.3 84: (ns/day) (hour/ns) 84: Performance: 321.450 0.075 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) 84: Performance: 247.563 0.097 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.5 84: (ns/day) (hour/ns) 84: Performance: 212.838 0.113 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) 84: Performance: 196.316 0.122 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (63 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) 84: Performance: 185.504 0.129 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.3 84: (ns/day) (hour/ns) 84: Performance: 314.124 0.076 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.3 84: (ns/day) (hour/ns) 84: Performance: 284.817 0.084 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) 84: Performance: 209.345 0.115 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) 84: Performance: 205.244 0.117 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.5 84: (ns/day) (hour/ns) 84: Performance: 189.603 0.127 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (66 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) 84: Performance: 205.182 0.117 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.3 84: (ns/day) (hour/ns) 84: Performance: 310.623 0.077 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) 84: Performance: 320.364 0.075 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.5 84: (ns/day) (hour/ns) 84: Performance: 197.164 0.122 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) 84: Performance: 223.469 0.107 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.5 84: (ns/day) (hour/ns) 84: Performance: 187.355 0.128 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (64 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.5 84: (ns/day) (hour/ns) 84: Performance: 204.426 0.117 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.3 84: (ns/day) (hour/ns) 84: Performance: 318.048 0.075 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) 84: Performance: 289.243 0.083 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.5 84: (ns/day) (hour/ns) 84: Performance: 214.887 0.112 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.5 84: (ns/day) (hour/ns) 84: Performance: 198.601 0.121 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) 84: Performance: 220.691 0.109 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (63 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.5 84: (ns/day) (hour/ns) 84: Performance: 186.622 0.129 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.3 84: (ns/day) (hour/ns) 84: Performance: 270.974 0.089 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) 84: Performance: 270.510 0.089 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.3 84: (ns/day) (hour/ns) 84: Performance: 202.985 0.118 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) 84: Performance: 209.772 0.114 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.5 84: (ns/day) (hour/ns) 84: Performance: 222.766 0.108 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (65 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.336 0.336 100.0 84: (ns/day) (hour/ns) 84: Performance: 4.368 5.495 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 228.967 0.105 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.5 84: (ns/day) (hour/ns) 84: Performance: 268.471 0.089 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.5 84: (ns/day) (hour/ns) 84: Performance: 214.887 0.112 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) 84: Performance: 176.714 0.136 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.7 84: (ns/day) (hour/ns) 84: Performance: 164.458 0.146 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (402 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.010 0.010 99.7 84: (ns/day) (hour/ns) 84: Performance: 153.619 0.156 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 249.558 0.096 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) 84: Performance: 233.179 0.103 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.011 0.011 99.7 84: (ns/day) (hour/ns) 84: Performance: 139.053 0.173 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.010 0.010 99.7 84: (ns/day) (hour/ns) 84: Performance: 151.028 0.159 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 84: 1 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.7 84: (ns/day) (hour/ns) 84: Performance: 166.850 0.144 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (79 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.015 0.015 99.8 84: (ns/day) (hour/ns) 84: Performance: 100.203 0.240 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) 84: Performance: 245.559 0.098 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 4. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 4. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.6 84: (ns/day) (hour/ns) 84: Performance: 305.919 0.078 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 100. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.010 0.010 99.8 84: (ns/day) (hour/ns) 84: Performance: 144.077 0.167 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 100. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) 84: Performance: 178.119 0.135 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 100. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.012 0.012 99.8 84: (ns/day) (hour/ns) 84: Performance: 127.277 0.189 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (84 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.7 84: (ns/day) (hour/ns) 84: Performance: 167.886 0.143 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.7 84: (ns/day) (hour/ns) 84: Performance: 203.347 0.118 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.6 84: (ns/day) (hour/ns) 84: Performance: 273.962 0.088 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.7 84: (ns/day) (hour/ns) 84: Performance: 161.078 0.149 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.013 0.013 99.8 84: (ns/day) (hour/ns) 84: Performance: 113.687 0.211 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.012 0.012 99.7 84: (ns/day) (hour/ns) 84: Performance: 117.963 0.203 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (86 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) 84: Performance: 183.970 0.130 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.7 84: (ns/day) (hour/ns) 84: Performance: 203.939 0.118 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.7 84: (ns/day) (hour/ns) 84: Performance: 222.252 0.108 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) 84: Performance: 177.095 0.136 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.7 84: (ns/day) (hour/ns) 84: Performance: 203.973 0.118 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.7 84: (ns/day) (hour/ns) 84: Performance: 170.352 0.141 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (74 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) 84: Performance: 221.024 0.109 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.7 84: (ns/day) (hour/ns) 84: Performance: 219.223 0.109 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.7 84: (ns/day) (hour/ns) 84: Performance: 220.108 0.109 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) 84: Performance: 184.460 0.130 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.010 0.010 99.7 84: (ns/day) (hour/ns) 84: Performance: 142.083 0.169 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.012 0.012 99.8 84: (ns/day) (hour/ns) 84: Performance: 119.577 0.201 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (77 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.014 0.014 99.9 84: (ns/day) (hour/ns) 84: Performance: 108.109 0.222 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.8 84: (ns/day) (hour/ns) 84: Performance: 177.651 0.135 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 4. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 4. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.8 84: (ns/day) (hour/ns) 84: Performance: 165.647 0.145 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 100. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.8 84: (ns/day) (hour/ns) 84: Performance: 170.871 0.140 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 100. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.010 0.010 99.9 84: (ns/day) (hour/ns) 84: Performance: 148.951 0.161 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 100. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.8 84: (ns/day) (hour/ns) 84: Performance: 167.790 0.143 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (82 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.012 0.012 99.9 84: (ns/day) (hour/ns) 84: Performance: 124.721 0.192 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.8 84: (ns/day) (hour/ns) 84: Performance: 176.365 0.136 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.8 84: (ns/day) (hour/ns) 84: Performance: 187.195 0.128 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.012 0.012 99.8 84: (ns/day) (hour/ns) 84: Performance: 124.751 0.192 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.011 0.011 99.9 84: (ns/day) (hour/ns) 84: Performance: 134.699 0.178 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.8 84: (ns/day) (hour/ns) 84: Performance: 178.083 0.135 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (84 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.011 0.011 99.8 84: (ns/day) (hour/ns) 84: Performance: 138.381 0.173 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.011 0.011 99.8 84: (ns/day) (hour/ns) 84: Performance: 130.820 0.183 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.8 84: (ns/day) (hour/ns) 84: Performance: 168.433 0.142 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.011 0.011 99.9 84: (ns/day) (hour/ns) 84: Performance: 128.031 0.187 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.8 84: (ns/day) (hour/ns) 84: Performance: 157.226 0.153 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.8 84: (ns/day) (hour/ns) 84: Performance: 186.284 0.129 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (85 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) 84: Performance: 194.016 0.124 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) 84: Performance: 232.537 0.103 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.007 99.7 84: (ns/day) (hour/ns) 84: Performance: 225.762 0.106 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.012 0.012 99.8 84: (ns/day) (hour/ns) 84: Performance: 126.205 0.190 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.8 84: (ns/day) (hour/ns) 84: Performance: 162.570 0.148 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.8 84: (ns/day) (hour/ns) 84: Performance: 162.074 0.148 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (76 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.013 0.013 99.8 84: (ns/day) (hour/ns) 84: Performance: 116.742 0.206 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.010 99.7 84: (ns/day) (hour/ns) 84: Performance: 154.412 0.155 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.057 0.057 99.9 84: (ns/day) (hour/ns) 84: Performance: 25.695 0.934 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.011 0.011 99.7 84: (ns/day) (hour/ns) 84: Performance: 133.050 0.180 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.012 0.012 99.6 84: (ns/day) (hour/ns) 84: Performance: 123.729 0.194 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: The Berendsen barostat does not generate any strictly correct ensemble, 84: and should not be used for new production simulations (in our opinion). 84: We recommend using the C-rescale barostat instead. 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: 84: There was 1 WARNING 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.7 84: (ns/day) (hour/ns) 84: Performance: 155.367 0.154 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (139 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.6 84: (ns/day) (hour/ns) 84: Performance: 156.818 0.153 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.5 84: (ns/day) (hour/ns) 84: Performance: 167.167 0.144 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.012 0.012 99.4 84: (ns/day) (hour/ns) 84: Performance: 121.463 0.198 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.011 0.011 99.6 84: (ns/day) (hour/ns) 84: Performance: 132.711 0.181 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.010 0.010 99.5 84: (ns/day) (hour/ns) 84: Performance: 145.369 0.165 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.012 0.012 99.6 84: (ns/day) (hour/ns) 84: Performance: 119.588 0.201 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (97 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.013 0.013 99.6 84: (ns/day) (hour/ns) 84: Performance: 116.111 0.207 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.5 84: (ns/day) (hour/ns) 84: Performance: 154.661 0.155 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) 84: Performance: 203.582 0.118 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.010 0.010 99.6 84: (ns/day) (hour/ns) 84: Performance: 148.427 0.162 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.011 0.011 99.7 84: (ns/day) (hour/ns) 84: Performance: 127.800 0.188 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.011 0.011 99.6 84: (ns/day) (hour/ns) 84: Performance: 135.702 0.177 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (93 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: MTTK coupling is deprecated and will soon be removed 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: for current Trotter decomposition methods with vv, nsttcouple and 84: nstpcouple must be equal. Both have been reset to 84: min(nsttcouple,nstpcouple) = 2 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.011 0.011 99.6 84: (ns/day) (hour/ns) 84: Performance: 138.843 0.173 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: MTTK coupling is deprecated and will soon be removed 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: for current Trotter decomposition methods with vv, nsttcouple and 84: nstpcouple must be equal. Both have been reset to 84: min(nsttcouple,nstpcouple) = 2 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.6 84: (ns/day) (hour/ns) 84: Performance: 156.412 0.153 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: MTTK coupling is deprecated and will soon be removed 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: for current Trotter decomposition methods with vv, nsttcouple and 84: nstpcouple must be equal. Both have been reset to 84: min(nsttcouple,nstpcouple) = 2 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 5 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.009 99.7 84: (ns/day) (hour/ns) 84: Performance: 167.873 0.143 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: MTTK coupling is deprecated and will soon be removed 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: for current Trotter decomposition methods with vv, nsttcouple and 84: nstpcouple must be equal. Both have been reset to 84: min(nsttcouple,nstpcouple) = 2 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 5 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.011 0.011 99.7 84: (ns/day) (hour/ns) 84: Performance: 135.421 0.177 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: MTTK coupling is deprecated and will soon be removed 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: for current Trotter decomposition methods with vv, nsttcouple and 84: nstpcouple must be equal. Both have been reset to 84: min(nsttcouple,nstpcouple) = 2 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 5 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.018 0.019 99.6 84: (ns/day) (hour/ns) 84: Performance: 79.170 0.303 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: MTTK coupling is deprecated and will soon be removed 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: for current Trotter decomposition methods with vv, nsttcouple and 84: nstpcouple must be equal. Both have been reset to 84: min(nsttcouple,nstpcouple) = 2 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 2. 84: 84: 84: There were 5 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.013 0.013 99.5 84: (ns/day) (hour/ns) 84: Performance: 112.241 0.214 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (98 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.011 0.011 99.5 84: (ns/day) (hour/ns) 84: Performance: 132.683 0.181 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.008 0.008 99.0 84: (ns/day) (hour/ns) 84: Performance: 180.076 0.133 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) 84: Performance: 146.926 0.163 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.013 0.013 99.5 84: (ns/day) (hour/ns) 84: Performance: 111.972 0.214 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.012 0.012 99.5 84: (ns/day) (hour/ns) 84: Performance: 125.963 0.191 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: 84: Using 1 MPI thread 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.015 0.015 99.6 84: (ns/day) (hour/ns) 84: Performance: 100.635 0.238 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (102 ms) 84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (2370 ms total) 84: 84: [----------] Global test environment tear-down 84: [==========] 25 tests from 1 test suite ran. (2401 ms total) 84: [ PASSED ] 25 tests. 84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 2.41 sec test 85 Start 85: MdrunCoordinationCouplingTests2Ranks 85: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-coordination-coupling-test "-ntmpi" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunCoordinationCouplingTests2Ranks.xml" 85: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 85: Test timeout computed to be: 1920 85: [==========] Running 25 tests from 1 test suite. 85: [----------] Global test environment set-up. 85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 0.9%. 85: The balanceable part of the MD step is 51%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.022 0.011 198.3 85: (ns/day) (hour/ns) 85: Performance: 132.784 0.181 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. 85: Average load imbalance: 4.4%. 85: The balanceable part of the MD step is 46%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 2.0%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.015 0.008 197.5 85: (ns/day) (hour/ns) 85: Performance: 191.638 0.125 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 4. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 4. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. 85: Average load imbalance: 8.1%. 85: The balanceable part of the MD step is 36%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 2.9%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.015 0.007 197.5 85: (ns/day) (hour/ns) 85: Performance: 198.195 0.121 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 100. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 100. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. 85: Average load imbalance: 9.4%. 85: The balanceable part of the MD step is 35%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 3.2%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.017 0.008 197.2 85: (ns/day) (hour/ns) 85: Performance: 172.827 0.139 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 100. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 100. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. 85: Average load imbalance: 7.7%. 85: The balanceable part of the MD step is 33%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 2.5%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.017 0.009 197.7 85: (ns/day) (hour/ns) 85: Performance: 172.339 0.139 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 100. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 100. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. 85: Average load imbalance: 8.5%. 85: The balanceable part of the MD step is 33%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 2.8%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.025 0.012 198.3 85: (ns/day) (hour/ns) 85: Performance: 117.716 0.204 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (104 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.9%. 85: The balanceable part of the MD step is 52%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.021 0.011 199.0 85: (ns/day) (hour/ns) 85: Performance: 136.146 0.176 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 3.5%. 85: The balanceable part of the MD step is 48%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.016 0.008 198.9 85: (ns/day) (hour/ns) 85: Performance: 188.320 0.127 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.6%. 85: The balanceable part of the MD step is 44%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.015 0.007 197.9 85: (ns/day) (hour/ns) 85: Performance: 199.249 0.120 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.8%. 85: The balanceable part of the MD step is 40%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.017 0.009 198.5 85: (ns/day) (hour/ns) 85: Performance: 168.730 0.142 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 4.3%. 85: The balanceable part of the MD step is 42%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.8%. 85: 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.025 0.012 198.9 85: (ns/day) (hour/ns) 85: Performance: 119.122 0.201 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 3.0%. 85: The balanceable part of the MD step is 44%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.019 0.010 198.7 85: (ns/day) (hour/ns) 85: Performance: 151.958 0.158 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (95 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.6%. 85: The balanceable part of the MD step is 51%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: 85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.015 0.008 198.4 85: (ns/day) (hour/ns) 85: Performance: 194.897 0.123 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.3%. 85: The balanceable part of the MD step is 50%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.006 198.2 85: (ns/day) (hour/ns) 85: Performance: 227.048 0.106 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 3.1%. 85: The balanceable part of the MD step is 44%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.015 0.008 198.2 85: (ns/day) (hour/ns) 85: Performance: 190.386 0.126 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.7%. 85: The balanceable part of the MD step is 43%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.015 0.008 198.2 85: (ns/day) (hour/ns) 85: Performance: 193.371 0.124 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.9%. 85: The balanceable part of the MD step is 41%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.020 0.010 198.9 85: (ns/day) (hour/ns) 85: Performance: 146.109 0.164 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.4%. 85: The balanceable part of the MD step is 43%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.019 0.009 198.8 85: (ns/day) (hour/ns) 85: Performance: 155.062 0.155 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (86 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.6%. 85: The balanceable part of the MD step is 54%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.017 0.008 198.6 85: (ns/day) (hour/ns) 85: Performance: 174.257 0.138 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.1%. 85: The balanceable part of the MD step is 51%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: 85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.012 0.006 198.0 85: (ns/day) (hour/ns) 85: Performance: 250.034 0.096 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 3.0%. 85: The balanceable part of the MD step is 43%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.011 0.006 198.1 85: (ns/day) (hour/ns) 85: Performance: 260.556 0.092 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.4%. 85: The balanceable part of the MD step is 42%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 198.5 85: (ns/day) (hour/ns) 85: Performance: 213.177 0.113 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 3.2%. 85: The balanceable part of the MD step is 42%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.017 0.008 198.6 85: (ns/day) (hour/ns) 85: Performance: 176.521 0.136 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.5%. 85: The balanceable part of the MD step is 41%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.017 0.009 198.7 85: (ns/day) (hour/ns) 85: Performance: 167.446 0.143 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (79 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.040 0.020 199.3 85: (ns/day) (hour/ns) 85: Performance: 74.033 0.324 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 197.3 85: (ns/day) (hour/ns) 85: Performance: 209.876 0.114 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.020 0.010 198.8 85: (ns/day) (hour/ns) 85: Performance: 147.099 0.163 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.016 0.008 198.6 85: (ns/day) (hour/ns) 85: Performance: 187.047 0.128 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.025 0.013 198.7 85: (ns/day) (hour/ns) 85: Performance: 114.791 0.209 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.016 0.008 198.4 85: (ns/day) (hour/ns) 85: Performance: 184.264 0.130 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (102 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.047 0.024 199.3 85: (ns/day) (hour/ns) 85: Performance: 61.753 0.389 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.025 0.013 198.7 85: (ns/day) (hour/ns) 85: Performance: 114.672 0.209 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.019 0.010 198.2 85: (ns/day) (hour/ns) 85: Performance: 150.435 0.160 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.016 0.008 198.1 85: (ns/day) (hour/ns) 85: Performance: 186.999 0.128 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.021 0.011 198.4 85: (ns/day) (hour/ns) 85: Performance: 137.569 0.174 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.022 0.011 197.7 85: (ns/day) (hour/ns) 85: Performance: 130.786 0.184 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (133 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.019 0.010 198.3 85: (ns/day) (hour/ns) 85: Performance: 154.536 0.155 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.015 0.008 197.9 85: (ns/day) (hour/ns) 85: Performance: 190.492 0.126 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.007 198.1 85: (ns/day) (hour/ns) 85: Performance: 218.167 0.110 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.018 0.009 197.9 85: (ns/day) (hour/ns) 85: Performance: 160.719 0.149 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.007 197.8 85: (ns/day) (hour/ns) 85: Performance: 215.919 0.111 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.020 0.010 198.4 85: (ns/day) (hour/ns) 85: Performance: 143.572 0.167 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (86 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.035 0.018 195.0 85: (ns/day) (hour/ns) 85: Performance: 81.686 0.294 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.006 198.3 85: (ns/day) (hour/ns) 85: Performance: 232.374 0.103 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.012 0.006 198.1 85: (ns/day) (hour/ns) 85: Performance: 249.892 0.096 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.015 0.008 197.4 85: (ns/day) (hour/ns) 85: Performance: 187.229 0.128 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.012 0.006 198.3 85: (ns/day) (hour/ns) 85: Performance: 235.821 0.102 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.016 0.008 197.9 85: (ns/day) (hour/ns) 85: Performance: 186.000 0.129 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (85 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.007 198.6 85: (ns/day) (hour/ns) 85: Performance: 218.899 0.110 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.011 0.005 198.4 85: (ns/day) (hour/ns) 85: Performance: 268.500 0.089 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.010 0.005 198.3 85: (ns/day) (hour/ns) 85: Performance: 280.729 0.085 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.034 0.017 199.3 85: (ns/day) (hour/ns) 85: Performance: 84.904 0.283 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.018 0.009 198.2 85: (ns/day) (hour/ns) 85: Performance: 163.266 0.147 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.020 0.010 199.1 85: (ns/day) (hour/ns) 85: Performance: 149.283 0.161 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (84 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.018 0.009 198.8 85: (ns/day) (hour/ns) 85: Performance: 165.037 0.145 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.016 0.008 198.8 85: (ns/day) (hour/ns) 85: Performance: 184.842 0.130 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.010 0.005 196.8 85: (ns/day) (hour/ns) 85: Performance: 299.327 0.080 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.018 0.009 198.9 85: (ns/day) (hour/ns) 85: Performance: 160.927 0.149 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 197.8 85: (ns/day) (hour/ns) 85: Performance: 213.895 0.112 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.015 0.007 198.6 85: (ns/day) (hour/ns) 85: Performance: 195.976 0.122 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (78 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.016 0.008 198.7 85: (ns/day) (hour/ns) 85: Performance: 183.024 0.131 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.012 0.006 197.0 85: (ns/day) (hour/ns) 85: Performance: 244.235 0.098 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.011 0.005 197.3 85: (ns/day) (hour/ns) 85: Performance: 272.153 0.088 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 198.7 85: (ns/day) (hour/ns) 85: Performance: 209.295 0.115 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.020 0.010 198.5 85: (ns/day) (hour/ns) 85: Performance: 145.158 0.165 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.007 198.6 85: (ns/day) (hour/ns) 85: Performance: 218.829 0.110 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (80 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.020 0.010 198.8 85: (ns/day) (hour/ns) 85: Performance: 145.820 0.165 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 197.3 85: (ns/day) (hour/ns) 85: Performance: 206.054 0.116 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.011 0.006 198.3 85: (ns/day) (hour/ns) 85: Performance: 261.302 0.092 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 196.5 85: (ns/day) (hour/ns) 85: Performance: 211.265 0.114 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.019 0.010 198.7 85: (ns/day) (hour/ns) 85: Performance: 154.001 0.156 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 85: 1 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.006 197.8 85: (ns/day) (hour/ns) 85: Performance: 229.629 0.105 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (80 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.016 0.008 199.0 85: (ns/day) (hour/ns) 85: Performance: 186.191 0.129 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.015 0.008 199.0 85: (ns/day) (hour/ns) 85: Performance: 189.983 0.126 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 4. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 4. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.011 0.006 197.9 85: (ns/day) (hour/ns) 85: Performance: 261.691 0.092 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 100. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 100. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.006 198.8 85: (ns/day) (hour/ns) 85: Performance: 232.532 0.103 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 100. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 100. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.018 0.009 199.2 85: (ns/day) (hour/ns) 85: Performance: 161.447 0.149 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 100. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 100. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.016 0.008 199.1 85: (ns/day) (hour/ns) 85: Performance: 177.651 0.135 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (79 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.007 198.6 85: (ns/day) (hour/ns) 85: Performance: 220.968 0.109 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.011 0.006 198.6 85: (ns/day) (hour/ns) 85: Performance: 258.528 0.093 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.022 0.011 199.1 85: (ns/day) (hour/ns) 85: Performance: 134.301 0.179 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.017 0.009 199.0 85: (ns/day) (hour/ns) 85: Performance: 168.299 0.143 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.006 198.7 85: (ns/day) (hour/ns) 85: Performance: 227.131 0.106 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.016 0.008 198.7 85: (ns/day) (hour/ns) 85: Performance: 179.735 0.134 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (83 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.015 0.008 198.9 85: (ns/day) (hour/ns) 85: Performance: 192.850 0.124 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.011 0.006 198.6 85: (ns/day) (hour/ns) 85: Performance: 261.131 0.092 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.011 0.005 197.7 85: (ns/day) (hour/ns) 85: Performance: 274.916 0.087 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.018 0.009 199.1 85: (ns/day) (hour/ns) 85: Performance: 161.980 0.148 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.015 0.007 198.3 85: (ns/day) (hour/ns) 85: Performance: 198.185 0.121 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.019 0.010 199.2 85: (ns/day) (hour/ns) 85: Performance: 152.243 0.158 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (75 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.030 0.015 199.3 85: (ns/day) (hour/ns) 85: Performance: 96.247 0.249 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.017 0.008 198.9 85: (ns/day) (hour/ns) 85: Performance: 175.726 0.137 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.023 0.012 198.9 85: (ns/day) (hour/ns) 85: Performance: 126.215 0.190 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.034 0.017 199.5 85: (ns/day) (hour/ns) 85: Performance: 85.695 0.280 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.020 0.010 198.5 85: (ns/day) (hour/ns) 85: Performance: 145.460 0.165 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.026 0.013 199.3 85: (ns/day) (hour/ns) 85: Performance: 113.079 0.212 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (108 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.6%. 85: The balanceable part of the MD step is 58%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.022 0.011 198.5 85: (ns/day) (hour/ns) 85: Performance: 131.995 0.182 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.4%. 85: The balanceable part of the MD step is 57%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.036 0.018 199.0 85: (ns/day) (hour/ns) 85: Performance: 82.323 0.292 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 4. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 4. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.6%. 85: The balanceable part of the MD step is 49%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.022 0.011 198.4 85: (ns/day) (hour/ns) 85: Performance: 131.299 0.183 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 100. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 100. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 3.1%. 85: The balanceable part of the MD step is 47%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.027 0.014 198.7 85: (ns/day) (hour/ns) 85: Performance: 108.531 0.221 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 100. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 100. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 3.2%. 85: The balanceable part of the MD step is 47%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.035 0.017 198.6 85: (ns/day) (hour/ns) 85: Performance: 84.509 0.284 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 100. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 100. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 3.5%. 85: The balanceable part of the MD step is 48%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.029 0.015 198.8 85: (ns/day) (hour/ns) 85: Performance: 100.543 0.239 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (119 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.9%. 85: The balanceable part of the MD step is 60%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.027 0.014 198.9 85: (ns/day) (hour/ns) 85: Performance: 107.519 0.223 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.1%. 85: The balanceable part of the MD step is 60%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.021 0.011 198.1 85: (ns/day) (hour/ns) 85: Performance: 136.686 0.176 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. 85: Average load imbalance: 4.1%. 85: The balanceable part of the MD step is 54%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 2.2%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.023 0.012 198.1 85: (ns/day) (hour/ns) 85: Performance: 126.566 0.190 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 3.5%. 85: The balanceable part of the MD step is 51%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.8%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.020 0.010 197.8 85: (ns/day) (hour/ns) 85: Performance: 142.026 0.169 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 3.3%. 85: The balanceable part of the MD step is 54%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.8%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.029 0.015 198.8 85: (ns/day) (hour/ns) 85: Performance: 100.237 0.239 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.2%. 85: The balanceable part of the MD step is 53%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.029 0.014 198.8 85: (ns/day) (hour/ns) 85: Performance: 101.565 0.236 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (110 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.5%. 85: The balanceable part of the MD step is 62%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.6%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.028 0.014 198.9 85: (ns/day) (hour/ns) 85: Performance: 105.186 0.228 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.3%. 85: The balanceable part of the MD step is 58%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.017 0.008 197.6 85: (ns/day) (hour/ns) 85: Performance: 175.313 0.137 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.7%. 85: The balanceable part of the MD step is 54%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.021 0.010 198.3 85: (ns/day) (hour/ns) 85: Performance: 141.188 0.170 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.2%. 85: The balanceable part of the MD step is 53%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.018 0.009 197.3 85: (ns/day) (hour/ns) 85: Performance: 157.978 0.152 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.1%. 85: The balanceable part of the MD step is 48%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.023 0.012 198.2 85: (ns/day) (hour/ns) 85: Performance: 126.575 0.190 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.8%. 85: The balanceable part of the MD step is 51%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.023 0.012 198.2 85: (ns/day) (hour/ns) 85: Performance: 124.859 0.192 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (102 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.017 0.009 198.2 85: (ns/day) (hour/ns) 85: Performance: 167.062 0.144 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.019 0.010 198.3 85: (ns/day) (hour/ns) 85: Performance: 152.416 0.157 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.019 0.010 198.2 85: (ns/day) (hour/ns) 85: Performance: 151.933 0.158 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.026 0.013 198.4 85: (ns/day) (hour/ns) 85: Performance: 112.068 0.214 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.021 0.010 198.2 85: (ns/day) (hour/ns) 85: Performance: 141.698 0.169 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.019 0.010 198.2 85: (ns/day) (hour/ns) 85: Performance: 152.969 0.157 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (95 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.021 0.011 198.5 85: (ns/day) (hour/ns) 85: Performance: 139.189 0.172 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.018 0.009 197.7 85: (ns/day) (hour/ns) 85: Performance: 162.326 0.148 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.020 0.010 198.1 85: (ns/day) (hour/ns) 85: Performance: 142.458 0.168 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.021 0.010 198.2 85: (ns/day) (hour/ns) 85: Performance: 140.820 0.170 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.025 0.013 197.9 85: (ns/day) (hour/ns) 85: Performance: 115.714 0.207 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: The Berendsen barostat does not generate any strictly correct ensemble, 85: and should not be used for new production simulations (in our opinion). 85: We recommend using the C-rescale barostat instead. 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: 85: There was 1 WARNING 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.020 0.010 197.4 85: (ns/day) (hour/ns) 85: Performance: 148.661 0.161 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (91 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.020 0.010 198.5 85: (ns/day) (hour/ns) 85: Performance: 142.377 0.169 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.015 0.008 197.8 85: (ns/day) (hour/ns) 85: Performance: 190.180 0.126 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.015 0.008 197.7 85: (ns/day) (hour/ns) 85: Performance: 194.479 0.123 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.020 0.010 198.0 85: (ns/day) (hour/ns) 85: Performance: 143.548 0.167 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.018 0.009 198.0 85: (ns/day) (hour/ns) 85: Performance: 162.151 0.148 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.020 0.010 197.7 85: (ns/day) (hour/ns) 85: Performance: 145.804 0.165 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (83 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.023 0.012 198.6 85: (ns/day) (hour/ns) 85: Performance: 127.388 0.188 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.020 0.010 198.2 85: (ns/day) (hour/ns) 85: Performance: 143.067 0.168 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.017 0.008 197.8 85: (ns/day) (hour/ns) 85: Performance: 173.450 0.138 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.026 0.013 198.6 85: (ns/day) (hour/ns) 85: Performance: 114.368 0.210 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.028 0.014 198.7 85: (ns/day) (hour/ns) 85: Performance: 105.115 0.228 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.027 0.014 198.7 85: (ns/day) (hour/ns) 85: Performance: 107.015 0.224 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (105 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: MTTK coupling is deprecated and will soon be removed 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: for current Trotter decomposition methods with vv, nsttcouple and 85: nstpcouple must be equal. Both have been reset to 85: min(nsttcouple,nstpcouple) = 2 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.032 0.016 198.8 85: (ns/day) (hour/ns) 85: Performance: 92.513 0.259 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: MTTK coupling is deprecated and will soon be removed 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: for current Trotter decomposition methods with vv, nsttcouple and 85: nstpcouple must be equal. Both have been reset to 85: min(nsttcouple,nstpcouple) = 2 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.022 0.011 198.0 85: (ns/day) (hour/ns) 85: Performance: 135.172 0.178 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: MTTK coupling is deprecated and will soon be removed 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: for current Trotter decomposition methods with vv, nsttcouple and 85: nstpcouple must be equal. Both have been reset to 85: min(nsttcouple,nstpcouple) = 2 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 5 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.018 0.009 197.5 85: (ns/day) (hour/ns) 85: Performance: 159.201 0.151 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: MTTK coupling is deprecated and will soon be removed 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: for current Trotter decomposition methods with vv, nsttcouple and 85: nstpcouple must be equal. Both have been reset to 85: min(nsttcouple,nstpcouple) = 2 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 5 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.023 0.011 198.0 85: (ns/day) (hour/ns) 85: Performance: 128.209 0.187 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: MTTK coupling is deprecated and will soon be removed 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: for current Trotter decomposition methods with vv, nsttcouple and 85: nstpcouple must be equal. Both have been reset to 85: min(nsttcouple,nstpcouple) = 2 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 5 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.029 0.015 198.5 85: (ns/day) (hour/ns) 85: Performance: 99.368 0.242 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: MTTK coupling is deprecated and will soon be removed 85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: for current Trotter decomposition methods with vv, nsttcouple and 85: nstpcouple must be equal. Both have been reset to 85: min(nsttcouple,nstpcouple) = 2 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: COM removal frequency is set to (5). 85: Other settings require a global communication frequency of 2. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 2. 85: 85: 85: There were 5 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.022 0.011 198.1 85: (ns/day) (hour/ns) 85: Performance: 133.001 0.180 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (107 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.026 0.013 197.1 85: (ns/day) (hour/ns) 85: Performance: 111.845 0.215 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.021 0.011 198.4 85: (ns/day) (hour/ns) 85: Performance: 135.621 0.177 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.019 0.009 198.1 85: (ns/day) (hour/ns) 85: Performance: 154.723 0.155 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.031 0.015 198.6 85: (ns/day) (hour/ns) 85: Performance: 95.236 0.252 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.022 0.011 197.8 85: (ns/day) (hour/ns) 85: Performance: 130.242 0.184 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: 85: Using 2 MPI threads 85: Using 1 OpenMP thread per tMPI thread 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.026 0.013 198.5 85: (ns/day) (hour/ns) 85: Performance: 113.562 0.211 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (105 ms) 85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (2366 ms total) 85: 85: [----------] Global test environment tear-down 85: [==========] 25 tests from 1 test suite ran. (2421 ms total) 85: [ PASSED ] 25 tests. 85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 2.44 sec test 86 Start 86: MdrunCoordinationConstraintsTests1Rank 86: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-coordination-constraints-test "-ntmpi" "1" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunCoordinationConstraintsTests1Rank.xml" 86: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 86: Test timeout computed to be: 1920 86: [==========] Running 13 tests from 1 test suite. 86: [----------] Global test environment set-up. 86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.014 0.015 99.6 86: (ns/day) (hour/ns) 86: Performance: 101.126 0.237 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.012 0.012 99.7 86: (ns/day) (hour/ns) 86: Performance: 125.958 0.191 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 4. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 4. 86: 86: 86: There were 5 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.2 86: (ns/day) (hour/ns) 86: Performance: 221.198 0.108 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 5 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) 86: Performance: 175.032 0.137 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 5 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.022 0.022 99.7 86: (ns/day) (hour/ns) 86: Performance: 65.761 0.365 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 5 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.4 86: (ns/day) (hour/ns) 86: Performance: 212.904 0.113 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1842 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.4 86: (ns/day) (hour/ns) 86: Performance: 151.888 0.158 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.3 86: (ns/day) (hour/ns) 86: Performance: 232.756 0.103 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.006 99.3 86: (ns/day) (hour/ns) 86: Performance: 266.739 0.090 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.2 86: (ns/day) (hour/ns) 86: Performance: 166.773 0.144 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) 86: Performance: 207.190 0.116 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) 86: Performance: 180.287 0.133 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1785 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.015 0.015 99.5 86: (ns/day) (hour/ns) 86: Performance: 100.563 0.239 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.2 86: (ns/day) (hour/ns) 86: Performance: 222.115 0.108 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.0 86: (ns/day) (hour/ns) 86: Performance: 284.764 0.084 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) 86: Performance: 186.900 0.128 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.4 86: (ns/day) (hour/ns) 86: Performance: 159.978 0.150 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) 86: Performance: 187.749 0.128 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1812 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.033 0.033 99.8 86: (ns/day) (hour/ns) 86: Performance: 44.619 0.538 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.008 99.3 86: (ns/day) (hour/ns) 86: Performance: 195.289 0.123 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.5 86: (ns/day) (hour/ns) 86: Performance: 193.602 0.124 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) 86: Performance: 187.167 0.128 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) 86: Performance: 162.536 0.148 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) 86: Performance: 188.686 0.127 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1845 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) 86: Performance: 170.587 0.141 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.1 86: (ns/day) (hour/ns) 86: Performance: 258.111 0.093 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 98.9 86: (ns/day) (hour/ns) 86: Performance: 240.254 0.100 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.4 86: (ns/day) (hour/ns) 86: Performance: 152.683 0.157 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.4 86: (ns/day) (hour/ns) 86: Performance: 149.933 0.160 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.012 0.012 99.6 86: (ns/day) (hour/ns) 86: Performance: 120.881 0.199 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1839 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) 86: Performance: 179.327 0.134 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) 86: Performance: 182.867 0.131 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.2 86: (ns/day) (hour/ns) 86: Performance: 227.202 0.106 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.4 86: (ns/day) (hour/ns) 86: Performance: 152.505 0.157 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) 86: Performance: 173.041 0.139 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.4 86: (ns/day) (hour/ns) 86: Performance: 152.110 0.158 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1842 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.011 0.011 99.6 86: (ns/day) (hour/ns) 86: Performance: 131.930 0.182 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.5 86: (ns/day) (hour/ns) 86: Performance: 163.502 0.147 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 4. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 4. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.3 86: (ns/day) (hour/ns) 86: Performance: 252.659 0.095 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.5 86: (ns/day) (hour/ns) 86: Performance: 173.343 0.138 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.7 86: (ns/day) (hour/ns) 86: Performance: 142.719 0.168 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.5 86: (ns/day) (hour/ns) 86: Performance: 156.158 0.154 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1858 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.011 0.011 99.5 86: (ns/day) (hour/ns) 86: Performance: 136.605 0.176 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.1 86: (ns/day) (hour/ns) 86: Performance: 297.455 0.081 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.1 86: (ns/day) (hour/ns) 86: Performance: 283.063 0.085 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.009 99.4 86: (ns/day) (hour/ns) 86: Performance: 172.050 0.139 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.4 86: (ns/day) (hour/ns) 86: Performance: 197.963 0.121 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.3 86: (ns/day) (hour/ns) 86: Performance: 211.095 0.114 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1820 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.011 0.011 99.5 86: (ns/day) (hour/ns) 86: Performance: 133.580 0.180 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) 86: Performance: 160.742 0.149 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.3 86: (ns/day) (hour/ns) 86: Performance: 226.851 0.106 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) 86: Performance: 165.665 0.145 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) 86: Performance: 160.885 0.149 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.4 86: (ns/day) (hour/ns) 86: Performance: 195.842 0.123 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1849 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.013 0.013 99.8 86: (ns/day) (hour/ns) 86: Performance: 109.074 0.220 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) 86: Performance: 157.431 0.152 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 4. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 4. 86: 86: 86: There were 5 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.011 0.011 99.8 86: (ns/day) (hour/ns) 86: Performance: 134.262 0.179 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 5 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.8 86: (ns/day) (hour/ns) 86: Performance: 149.743 0.160 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 5 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.014 0.014 99.8 86: (ns/day) (hour/ns) 86: Performance: 103.175 0.233 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 5 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.013 0.013 99.8 86: (ns/day) (hour/ns) 86: Performance: 116.141 0.207 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1871 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.7 86: (ns/day) (hour/ns) 86: Performance: 148.273 0.162 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) 86: Performance: 175.261 0.137 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.8 86: (ns/day) (hour/ns) 86: Performance: 148.681 0.161 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.8 86: (ns/day) (hour/ns) 86: Performance: 143.170 0.168 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.015 0.015 99.8 86: (ns/day) (hour/ns) 86: Performance: 97.172 0.247 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: NVE simulation: will use the initial temperature of 398.997 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.011 0.011 99.8 86: (ns/day) (hour/ns) 86: Performance: 128.767 0.186 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1836 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.226 0.226 100.0 86: (ns/day) (hour/ns) 86: Performance: 6.501 3.692 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.012 0.012 99.8 86: (ns/day) (hour/ns) 86: Performance: 122.355 0.196 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.011 0.011 99.8 86: (ns/day) (hour/ns) 86: Performance: 132.049 0.182 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.016 0.016 99.7 86: (ns/day) (hour/ns) 86: Performance: 92.506 0.259 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.011 0.011 99.6 86: (ns/day) (hour/ns) 86: Performance: 131.398 0.183 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.021 0.022 99.8 86: (ns/day) (hour/ns) 86: Performance: 68.215 0.352 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2071 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.013 0.013 99.8 86: (ns/day) (hour/ns) 86: Performance: 114.231 0.210 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) 86: Performance: 174.551 0.137 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) 86: Performance: 156.444 0.153 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.7 86: (ns/day) (hour/ns) 86: Performance: 141.049 0.170 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.011 0.011 99.6 86: (ns/day) (hour/ns) 86: Performance: 137.966 0.174 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generating 1-4 interactions: fudge = 0.5 86: Number of degrees of freedom in T-Coupling group System is 27.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: You are using a plain Coulomb cut-off, which might produce artifacts. 86: You might want to consider using PME electrostatics. 86: 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: 86: Using 1 MPI thread 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'spc2' 86: 16 steps, 0.0 ps. 86: Generated 330891 of the 330891 non-bonded parameter combinations 86: 86: Generated 330891 of the 330891 1-4 parameter combinations 86: 86: Excluding 2 bonded neighbours molecule type 'SOL' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.7 86: (ns/day) (hour/ns) 86: Performance: 145.489 0.165 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1853 ms) 86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (24128 ms total) 86: 86: [----------] Global test environment tear-down 86: [==========] 13 tests from 1 test suite ran. (24151 ms total) 86: [ PASSED ] 13 tests. 86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 24.16 sec test 87 Start 87: MdrunCoordinationConstraintsTests2Ranks 87: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-coordination-constraints-test "-ntmpi" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunCoordinationConstraintsTests2Ranks.xml" 87: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 87: Test timeout computed to be: 1920 87: [==========] Running 13 tests from 1 test suite. 87: [----------] Global test environment set-up. 87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.0%. 87: The balanceable part of the MD step is 48%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 198.4 87: (ns/day) (hour/ns) 87: Performance: 177.851 0.135 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 2.5%. 87: The balanceable part of the MD step is 46%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: 87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.006 197.8 87: (ns/day) (hour/ns) 87: Performance: 231.780 0.104 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 4. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 4. 87: 87: 87: There were 5 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.5%. 87: The balanceable part of the MD step is 35%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 197.7 87: (ns/day) (hour/ns) 87: Performance: 242.152 0.099 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 5 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 5.4%. 87: The balanceable part of the MD step is 37%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 2.0%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.017 0.009 198.1 87: (ns/day) (hour/ns) 87: Performance: 170.736 0.141 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 5 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. 87: Average load imbalance: 5.9%. 87: The balanceable part of the MD step is 39%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 2.3%. 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.189 0.094 199.8 87: (ns/day) (hour/ns) 87: Performance: 15.551 1.543 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 5 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. 87: Average load imbalance: 15.4%. 87: The balanceable part of the MD step is 33%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 5.1%. 87: 87: NOTE: 5.1 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is 87: considerable inhomogeneity in the simulated system. 87: 87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 2.697 1.348 200.0 87: (ns/day) (hour/ns) 87: Performance: 1.089 22.033 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3681 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.5%. 87: The balanceable part of the MD step is 51%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: 87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 1.570 0.785 200.0 87: (ns/day) (hour/ns) 87: Performance: 1.870 12.832 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 3.3%. 87: The balanceable part of the MD step is 48%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: 87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 1.400 0.700 200.0 87: (ns/day) (hour/ns) 87: Performance: 2.098 11.438 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.9%. 87: The balanceable part of the MD step is 39%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: 87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 1.116 0.558 200.0 87: (ns/day) (hour/ns) 87: Performance: 2.632 9.118 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 4.9%. 87: The balanceable part of the MD step is 37%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.8%. 87: 87: 87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 2.132 1.066 200.0 87: (ns/day) (hour/ns) 87: Performance: 1.378 17.418 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.9%. 87: The balanceable part of the MD step is 37%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: 87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.978 0.489 200.0 87: (ns/day) (hour/ns) 87: Performance: 3.003 7.992 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 4.4%. 87: The balanceable part of the MD step is 40%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.8%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 198.5 87: (ns/day) (hour/ns) 87: Performance: 184.424 0.130 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (6028 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.3%. 87: The balanceable part of the MD step is 51%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.021 0.010 198.4 87: (ns/day) (hour/ns) 87: Performance: 141.136 0.170 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.2%. 87: The balanceable part of the MD step is 49%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 198.8 87: (ns/day) (hour/ns) 87: Performance: 177.826 0.135 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.9%. 87: The balanceable part of the MD step is 40%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.010 0.005 198.0 87: (ns/day) (hour/ns) 87: Performance: 277.711 0.086 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.7%. 87: The balanceable part of the MD step is 37%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.017 0.009 197.9 87: (ns/day) (hour/ns) 87: Performance: 169.140 0.142 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 2.1%. 87: The balanceable part of the MD step is 37%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.326 0.163 199.9 87: (ns/day) (hour/ns) 87: Performance: 8.994 2.668 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.1%. 87: The balanceable part of the MD step is 37%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 197.5 87: (ns/day) (hour/ns) 87: Performance: 207.236 0.116 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2032 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.025 0.013 198.7 87: (ns/day) (hour/ns) 87: Performance: 116.500 0.206 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.018 0.009 198.6 87: (ns/day) (hour/ns) 87: Performance: 166.404 0.144 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.011 0.006 198.1 87: (ns/day) (hour/ns) 87: Performance: 261.297 0.092 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 198.0 87: (ns/day) (hour/ns) 87: Performance: 185.795 0.129 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.015 0.008 197.8 87: (ns/day) (hour/ns) 87: Performance: 195.169 0.123 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.015 0.008 198.0 87: (ns/day) (hour/ns) 87: Performance: 187.854 0.128 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1896 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.024 0.012 198.5 87: (ns/day) (hour/ns) 87: Performance: 120.694 0.199 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 197.9 87: (ns/day) (hour/ns) 87: Performance: 239.358 0.100 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.007 197.8 87: (ns/day) (hour/ns) 87: Performance: 225.345 0.107 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.021 0.010 198.2 87: (ns/day) (hour/ns) 87: Performance: 140.044 0.171 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.017 0.009 198.4 87: (ns/day) (hour/ns) 87: Performance: 172.411 0.139 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.017 0.008 197.9 87: (ns/day) (hour/ns) 87: Performance: 174.432 0.138 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1889 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.024 0.012 198.7 87: (ns/day) (hour/ns) 87: Performance: 119.852 0.200 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.007 198.4 87: (ns/day) (hour/ns) 87: Performance: 223.275 0.107 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 197.4 87: (ns/day) (hour/ns) 87: Performance: 241.147 0.100 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 198.1 87: (ns/day) (hour/ns) 87: Performance: 183.280 0.131 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.018 0.009 198.8 87: (ns/day) (hour/ns) 87: Performance: 158.596 0.151 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.021 0.011 198.3 87: (ns/day) (hour/ns) 87: Performance: 138.785 0.173 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1851 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.021 0.011 198.5 87: (ns/day) (hour/ns) 87: Performance: 138.518 0.173 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 198.6 87: (ns/day) (hour/ns) 87: Performance: 211.030 0.114 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 4. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 4. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.033 0.016 199.2 87: (ns/day) (hour/ns) 87: Performance: 89.168 0.269 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.020 0.010 199.0 87: (ns/day) (hour/ns) 87: Performance: 143.587 0.167 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.017 0.009 198.3 87: (ns/day) (hour/ns) 87: Performance: 170.997 0.140 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 198.1 87: (ns/day) (hour/ns) 87: Performance: 180.016 0.133 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1863 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.025 0.013 198.8 87: (ns/day) (hour/ns) 87: Performance: 116.811 0.205 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.006 198.0 87: (ns/day) (hour/ns) 87: Performance: 226.626 0.106 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.006 197.6 87: (ns/day) (hour/ns) 87: Performance: 232.094 0.103 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 198.5 87: (ns/day) (hour/ns) 87: Performance: 201.584 0.119 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.054 0.027 199.5 87: (ns/day) (hour/ns) 87: Performance: 53.786 0.446 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 198.5 87: (ns/day) (hour/ns) 87: Performance: 185.092 0.130 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1854 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.022 0.011 198.3 87: (ns/day) (hour/ns) 87: Performance: 132.327 0.181 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.006 198.0 87: (ns/day) (hour/ns) 87: Performance: 229.693 0.104 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.007 197.9 87: (ns/day) (hour/ns) 87: Performance: 219.410 0.109 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.023 0.012 198.7 87: (ns/day) (hour/ns) 87: Performance: 125.602 0.191 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.019 0.010 199.0 87: (ns/day) (hour/ns) 87: Performance: 150.842 0.159 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.021 0.011 198.6 87: (ns/day) (hour/ns) 87: Performance: 137.653 0.174 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1862 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.7%. 87: The balanceable part of the MD step is 59%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.031 0.015 198.6 87: (ns/day) (hour/ns) 87: Performance: 95.489 0.251 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 2.9%. 87: The balanceable part of the MD step is 57%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.020 0.010 197.6 87: (ns/day) (hour/ns) 87: Performance: 146.796 0.163 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 4. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 4. 87: 87: 87: There were 5 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 2.4%. 87: The balanceable part of the MD step is 48%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.033 0.017 198.5 87: (ns/day) (hour/ns) 87: Performance: 88.909 0.270 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 5 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.9%. 87: The balanceable part of the MD step is 46%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.033 0.016 198.3 87: (ns/day) (hour/ns) 87: Performance: 89.437 0.268 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 5 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 2.8%. 87: The balanceable part of the MD step is 45%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.021 0.011 197.5 87: (ns/day) (hour/ns) 87: Performance: 135.194 0.178 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 5 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.3%. 87: The balanceable part of the MD step is 45%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.022 0.011 197.8 87: (ns/day) (hour/ns) 87: Performance: 130.997 0.183 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1910 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.5%. 87: The balanceable part of the MD step is 59%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.027 0.014 198.2 87: (ns/day) (hour/ns) 87: Performance: 107.987 0.222 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.1%. 87: The balanceable part of the MD step is 56%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 196.6 87: (ns/day) (hour/ns) 87: Performance: 179.942 0.133 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.7%. 87: The balanceable part of the MD step is 51%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.017 0.009 197.6 87: (ns/day) (hour/ns) 87: Performance: 172.226 0.139 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 2.3%. 87: The balanceable part of the MD step is 49%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.021 0.011 197.4 87: (ns/day) (hour/ns) 87: Performance: 135.372 0.177 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.8%. 87: The balanceable part of the MD step is 50%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.023 0.011 197.6 87: (ns/day) (hour/ns) 87: Performance: 127.771 0.188 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: NVE simulation: will use the initial temperature of 398.997 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.4%. 87: The balanceable part of the MD step is 50%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.129 0.065 199.6 87: (ns/day) (hour/ns) 87: Performance: 22.741 1.055 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2107 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.030 0.015 198.2 87: (ns/day) (hour/ns) 87: Performance: 97.321 0.247 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.019 0.010 196.9 87: (ns/day) (hour/ns) 87: Performance: 152.341 0.158 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.160 0.080 199.6 87: (ns/day) (hour/ns) 87: Performance: 18.293 1.312 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.021 0.011 197.2 87: (ns/day) (hour/ns) 87: Performance: 137.730 0.174 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.024 0.012 197.4 87: (ns/day) (hour/ns) 87: Performance: 121.856 0.197 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.020 0.010 197.6 87: (ns/day) (hour/ns) 87: Performance: 142.100 0.169 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2073 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 1.107 0.554 199.9 87: (ns/day) (hour/ns) 87: Performance: 2.652 9.050 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 1.579 0.790 200.0 87: (ns/day) (hour/ns) 87: Performance: 1.860 12.903 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.025 0.013 197.7 87: (ns/day) (hour/ns) 87: Performance: 114.840 0.209 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.018 0.009 196.8 87: (ns/day) (hour/ns) 87: Performance: 158.138 0.152 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.227 0.114 199.6 87: (ns/day) (hour/ns) 87: Performance: 12.908 1.859 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generating 1-4 interactions: fudge = 0.5 87: Number of degrees of freedom in T-Coupling group System is 27.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: 87: Using 2 MPI threads 87: Using 1 OpenMP thread per tMPI thread 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'spc2' 87: 16 steps, 0.0 ps. 87: Generated 330891 of the 330891 non-bonded parameter combinations 87: 87: Generated 330891 of the 330891 1-4 parameter combinations 87: 87: Excluding 2 bonded neighbours molecule type 'SOL' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.021 0.010 197.4 87: (ns/day) (hour/ns) 87: Performance: 140.084 0.171 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (3697 ms) 87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (32749 ms total) 87: 87: [----------] Global test environment tear-down 87: [==========] 13 tests from 1 test suite ran. (32776 ms total) 87: [ PASSED ] 13 tests. 87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 32.79 sec test 88 Start 88: MdrunFEPTests 88: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-fep-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunFEPTests.xml" 88: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 88: Test timeout computed to be: 600 88: [==========] Running 14 tests from 2 test suites. 88: [----------] Global test environment set-up. 88: [----------] 2 tests from ExpandedEnsembleTest 88: [ RUN ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: Number of degrees of freedom in T-Coupling group System is 79.00 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 2 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun '30 atom system in water' 88: 16 steps, 0.0 ps. 88: Generated 2485 of the 2485 non-bonded parameter combinations 88: 88: Generated 2485 of the 2485 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'nonanol' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.032 0.016 199.5 88: (ns/day) (hour/ns) 88: Performance: 92.979 0.258 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps 88: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 88: 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun '30 atom system in water' 88: 24 steps, 0.0 ps (continuing from step 16, 0.0 ps). 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.026 0.013 199.0 88: (ns/day) (hour/ns) 88: Performance: 59.502 0.403 88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (60 ms) 88: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: Number of degrees of freedom in T-Coupling group System is 79.00 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 2 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun '30 atom system in water' 88: 1 steps, 0.0 ps. 88: Generated 2485 of the 2485 non-bonded parameter combinations 88: 88: Generated 2485 of the 2485 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'nonanol' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.024 0.012 199.6 88: (ns/day) (hour/ns) 88: Performance: 14.671 1.636 88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (28 ms) 88: [----------] 2 tests from ExpandedEnsembleTest (89 ms total) 88: 88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_coul/grompp.mdp, line 149]: 88: For proper sampling of the (nearly) decoupled state, stochastic dynamics 88: should be used 88: 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_coul/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: Number of degrees of freedom in T-Coupling group System is 355.00 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_coul/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_coul/grompp.mdp]: 88: For free energy simulations, the optimal load limit increases from 0.5 to 88: 0.667 88: 88: 88: 88: There were 3 NOTEs 88: 88: There was 1 WARNING 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. 88: Setting the LD random seed to 2058804131 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: 88: Generated 153 of the 153 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Coupling 1 copies of molecule type 'ASN' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_coul/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: Analysing Protein... 88: 88: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 88: 88: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 88: 88: Estimate for the relative computational load of the PME mesh part: 0.92 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.325 0.163 199.9 88: (ns/day) (hour/ns) 88: Performance: 11.163 2.150 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (double precision) 88: 88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (371 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: 88: For proper sampling of the (nearly) decoupled state, stochastic dynamics 88: should be used 88: 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: Number of degrees of freedom in T-Coupling group System is 355.00 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp]: 88: For free energy simulations, the optimal load limit increases from 0.5 to 88: 0.667 88: 88: 88: 88: There were 3 NOTEs 88: 88: There was 1 WARNING 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. 88: Setting the LD random seed to -402778633 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: 88: Generated 153 of the 153 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Coupling 1 copies of molecule type 'ASN' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: Analysing Protein... 88: 88: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 88: 88: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 88: 88: Estimate for the relative computational load of the PME mesh part: 0.92 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.083 0.042 199.7 88: (ns/day) (hour/ns) 88: Performance: 43.647 0.550 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (131 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: 88: For proper sampling of the (nearly) decoupled state, stochastic dynamics 88: should be used 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp]: 88: With PME there is a minor soft core effect present at the cut-off, 88: proportional to (LJsigma/rcoulomb)^6. This could have a minor effect on 88: energy conservation, but usually other effects dominate. With a common 88: sigma value of 0.34 nm the fraction of the particle-particle potential at 88: the cut-off at lambda=0.5 is around 6.4e-05, while ewald-rtol is 1.0e-06. 88: 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: Number of degrees of freedom in T-Coupling group System is 355.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp]: 88: For free energy simulations, the optimal load limit increases from 0.5 to 88: 0.667 88: 88: 88: 88: There were 4 NOTEs 88: 88: There was 1 WARNING 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. 88: Setting the LD random seed to -1075517346 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: 88: Generated 153 of the 153 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Coupling 1 copies of molecule type 'ASN' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: Analysing Protein... 88: 88: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 88: 88: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 88: 88: Estimate for the relative computational load of the PME mesh part: 0.92 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.063 0.032 199.7 88: (ns/day) (hour/ns) 88: Performance: 57.192 0.420 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (120 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: 88: For proper sampling of the (nearly) decoupled state, stochastic dynamics 88: should be used 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp]: 88: With PME there is a minor soft core effect present at the cut-off, 88: proportional to (LJsigma/rcoulomb)^6. This could have a minor effect on 88: energy conservation, but usually other effects dominate. With a common 88: sigma value of 0.34 nm the fraction of the particle-particle potential at 88: the cut-off at lambda=0.5 is around 6.4e-05, while ewald-rtol is 1.0e-06. 88: 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: 88: NOTE 3 [file topol.top, line 155]: 88: System has non-zero total charge: 1.000000 88: Total charge should normally be an integer. See 88: https://manual.gromacs.org/current/user-guide/floating-point.html 88: for discussion on how close it should be to an integer. 88: 88: 88: 88: 88: WARNING 2 [file topol.top, line 155]: 88: You are using Ewald electrostatics in a system with net charge. This can 88: lead to severe artifacts, such as ions moving into regions with low 88: dielectric, due to the uniform background charge. We suggest to 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: 88: Setting the LD random seed to -46272517 88: 88: Generated 171 of the 171 non-bonded parameter combinations 88: 88: Generated 171 of the 171 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Excluding 1 bonded neighbours molecule type 'NA' 88: 88: turning H bonds into constraints... 88: 88: Coupling 1 copies of molecule type 'ASN' 88: 88: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 88: J. S. Hub, B. L. de Groot, H. Grubmueller, G. Groenhof 88: Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net 88: Charge 88: J. Chem. Theory Comput. (2014) 88: DOI: 10.1021/ct400626b 88: -------- -------- --- Thank You --- -------- -------- 88: 88: Number of degrees of freedom in T-Coupling group System is 358.00 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp]: 88: For free energy simulations, the optimal load limit increases from 0.5 to 88: 0.667 88: 88: 88: 88: There were 5 NOTEs 88: 88: There were 2 WARNINGs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 50, rlist from 1.008 to 1.12 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: There are: 1 Ion residues 88: Analysing Protein... 88: 88: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 88: 88: Determining Verlet buffer for a tolerance of 5e-05 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.020 nm, buffer size 0.020 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.004 nm, buffer size 0.004 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 32x32x32, spacing 0.095 0.095 0.095 88: 88: Estimate for the relative computational load of the PME mesh part: 0.95 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.076 0.038 199.7 88: (ns/day) (hour/ns) 88: Performance: 47.599 0.504 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (207 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: 88: For proper sampling of the (nearly) decoupled state, stochastic dynamics 88: should be used 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp]: 88: With PME there is a minor soft core effect present at the cut-off, 88: proportional to (LJsigma/rcoulomb)^6. This could have a minor effect on 88: energy conservation, but usually other effects dominate. With a common 88: sigma value of 0.34 nm the fraction of the particle-particle potential at 88: the cut-off at lambda=0.5 is around 6.4e-05, while ewald-rtol is 1.0e-06. 88: 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: 88: NOTE 3 [file topol.top, line 165]: 88: System has non-zero total charge: 1.000000 88: Total charge should normally be an integer. See 88: https://manual.gromacs.org/current/user-guide/floating-point.html 88: for discussion on how close it should be to an integer. 88: 88: 88: 88: 88: WARNING 2 [file topol.top, line 165]: 88: You are using Ewald electrostatics in a system with net charge. This can 88: lead to severe artifacts, such as ions moving into regions with low 88: dielectric, due to the uniform background charge. We suggest to 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: 88: Setting the LD random seed to 1610529453 88: 88: Generated 190 of the 190 non-bonded parameter combinations 88: 88: Generated 190 of the 190 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Excluding 1 bonded neighbours molecule type 'NA' 88: 88: turning H bonds into constraints... 88: 88: Excluding 1 bonded neighbours molecule type 'CL' 88: 88: turning H bonds into constraints... 88: 88: Coupling 1 copies of molecule type 'CL' 88: 88: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 88: J. S. Hub, B. L. de Groot, H. Grubmueller, G. Groenhof 88: Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net 88: Charge 88: J. Chem. Theory Comput. (2014) 88: DOI: 10.1021/ct400626b 88: -------- -------- --- Thank You --- -------- -------- 88: 88: Number of degrees of freedom in T-Coupling group System is 361.00 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp]: 88: For free energy simulations, the optimal load limit increases from 0.5 to 88: 0.667 88: 88: 88: 88: There were 5 NOTEs 88: 88: There were 2 WARNINGs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 50, rlist from 1.008 to 1.121 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: There are: 2 Ion residues 88: Analysing Protein... 88: 88: The largest distance between non-perturbed excluded atoms is 0.331 nm between atom 1 and 9 88: 88: Determining Verlet buffer for a tolerance of 5e-05 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.020 nm, buffer size 0.020 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.004 nm, buffer size 0.004 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 32x32x32, spacing 0.095 0.095 0.095 88: 88: Estimate for the relative computational load of the PME mesh part: 0.95 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.069 0.034 199.7 88: (ns/day) (hour/ns) 88: Performance: 52.746 0.455 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (54 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: 88: For proper sampling of the (nearly) decoupled state, stochastic dynamics 88: should be used 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp]: 88: Replacing vdwtype=Shift by the equivalent combination of vdwtype=Cut-off 88: and vdw_modifier=Force-switch 88: 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: Number of degrees of freedom in T-Coupling group System is 355.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp]: 88: For free energy simulations, the optimal load limit increases from 0.5 to 88: 0.667 88: 88: 88: 88: There were 4 NOTEs 88: 88: There was 1 WARNING 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 100 steps, 0.1 ps. 88: Setting the LD random seed to -725651521 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: 88: Generated 153 of the 153 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Coupling 1 copies of molecule type 'ASN' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: Analysing Protein... 88: 88: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 88: 88: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 88: 88: Estimate for the relative computational load of the PME mesh part: 0.92 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.379 0.190 199.9 88: (ns/day) (hour/ns) 88: Performance: 45.992 0.522 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (280 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: 88: WARNING 2 [file topol.top, line 72]: 88: No default Bond types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '7 8 1'. 88: 88: 88: WARNING 3 [file topol.top, line 73]: 88: No default Bond types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '7 9 1'. 88: 88: 88: WARNING 4 [file topol.top, line 98]: 88: No default Angle types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '6 5 7 1'. 88: 88: 88: WARNING 5 [file topol.top, line 99]: 88: No default Angle types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '5 7 8 1'. 88: 88: 88: WARNING 6 [file topol.top, line 100]: 88: No default Angle types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '5 7 9 1'. 88: 88: 88: WARNING 7 [file topol.top, line 101]: 88: No default Angle types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '8 7 9 1'. 88: 88: 88: WARNING 8 [file topol.top, line 111]: 88: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 88: normal values. The interaction was 88: '1 5 7 8 3'. 88: 88: 88: WARNING 9 [file topol.top, line 112]: 88: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 88: normal values. The interaction was 88: '1 5 7 9 3'. 88: 88: 88: WARNING 10 [file topol.top, line 113]: 88: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 88: normal values. The interaction was 88: '6 5 7 8 3'. 88: 88: 88: WARNING 11 [file topol.top, line 114]: 88: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 88: normal values. The interaction was 88: '6 5 7 9 3'. 88: 88: Number of degrees of freedom in T-Coupling group System is 355.00 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: 88: For free energy simulations, the optimal load limit increases from 0.5 to 88: 0.667 88: 88: 88: 88: There were 2 NOTEs 88: 88: There were 11 WARNINGs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. 88: Setting the LD random seed to 1605368126 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: 88: Generated 136 of the 136 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: Analysing Protein... 88: 88: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 88: 88: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 88: 88: Estimate for the relative computational load of the PME mesh part: 0.92 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.138 0.069 199.8 88: (ns/day) (hour/ns) 88: Performance: 26.208 0.916 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (157 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: 88: WARNING 2 [file topol.top, line 72]: 88: No default Bond types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '7 8 1'. 88: 88: 88: WARNING 3 [file topol.top, line 73]: 88: No default Bond types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '7 9 1'. 88: 88: 88: WARNING 4 [file topol.top, line 98]: 88: No default Angle types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '6 5 7 1'. 88: 88: 88: WARNING 5 [file topol.top, line 99]: 88: No default Angle types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '5 7 8 1'. 88: 88: 88: WARNING 6 [file topol.top, line 100]: 88: No default Angle types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '5 7 9 1'. 88: 88: 88: WARNING 7 [file topol.top, line 101]: 88: No default Angle types for perturbed atoms in interaction, using normal 88: values. The interaction was 88: '8 7 9 1'. 88: 88: 88: WARNING 8 [file topol.top, line 111]: 88: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 88: normal values. The interaction was 88: '1 5 7 8 3'. 88: 88: 88: WARNING 9 [file topol.top, line 112]: 88: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 88: normal values. The interaction was 88: '1 5 7 9 3'. 88: 88: 88: WARNING 10 [file topol.top, line 113]: 88: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 88: normal values. The interaction was 88: '6 5 7 8 3'. 88: 88: 88: WARNING 11 [file topol.top, line 114]: 88: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 88: normal values. The interaction was 88: '6 5 7 9 3'. 88: 88: Number of degrees of freedom in T-Coupling group System is 355.00 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: 88: Removing center of mass motion in the presence of position restraints 88: might cause artifacts. When you are using position restraints to 88: equilibrate a macro-molecule, the artifacts are usually negligible. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: 88: For free energy simulations, the optimal load limit increases from 0.5 to 88: 0.667 88: 88: 88: 88: There were 3 NOTEs 88: 88: There were 11 WARNINGs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. 88: Setting the LD random seed to 1607892634 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: 88: Generated 136 of the 136 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: Analysing Protein... 88: 88: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 88: 88: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 88: 88: Estimate for the relative computational load of the PME mesh part: 0.92 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.130 0.065 199.8 88: (ns/day) (hour/ns) 88: Performance: 27.974 0.858 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (155 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: Number of degrees of freedom in T-Coupling group System is 355.00 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: 88: For free energy simulations, the optimal load limit increases from 0.5 to 88: 0.667 88: 88: 88: 88: There were 2 NOTEs 88: 88: There was 1 WARNING 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. 88: Setting the LD random seed to -117704841 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: 88: Generated 136 of the 136 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/restraints/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: Analysing Protein... 88: 88: The largest distance between non-perturbed excluded atoms is 0.331 nm between atom 1 and 9 88: 88: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 88: 88: Estimate for the relative computational load of the PME mesh part: 0.86 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.044 0.022 199.5 88: (ns/day) (hour/ns) 88: Performance: 82.542 0.291 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (109 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: Number of degrees of freedom in T-Coupling group System is 355.00 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: There was 1 NOTE 88: 88: There was 1 WARNING 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.027 0.013 199.1 88: (ns/day) (hour/ns) 88: Performance: 134.633 0.178 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 88: Setting the LD random seed to -626169923 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: 88: Generated 136 of the 136 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/simtemp/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: Analysing Protein... 88: 88: The largest distance between excluded atoms is 0.331 nm between atom 1 and 9 88: 88: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 88: 88: Estimate for the relative computational load of the PME mesh part: 0.86 88: 88: This run will generate roughly 0 Mb of data 88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (99 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: 88: With PME there is a minor soft core effect present at the cut-off, 88: proportional to (LJsigma/rcoulomb)^6. This could have a minor effect on 88: energy conservation, but usually other effects dominate. With a common 88: sigma value of 0.34 nm the fraction of the particle-particle potential at 88: the cut-off at lambda=0.5 is around 6.4e-05, while ewald-rtol is 1.0e-06. 88: 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: Number of degrees of freedom in T-Coupling group System is 355.00 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: 88: For free energy simulations, the optimal load limit increases from 0.5 to 88: 0.667 88: 88: 88: 88: There were 3 NOTEs 88: 88: There was 1 WARNING 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. 88: Setting the LD random seed to -205135873 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: 88: Generated 136 of the 136 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: Analysing Protein... 88: 88: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 88: 88: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 88: 88: Estimate for the relative computational load of the PME mesh part: 0.92 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.088 0.044 199.8 88: (ns/day) (hour/ns) 88: Performance: 41.019 0.585 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (134 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: 88: With PME there is a minor soft core effect present at the cut-off, 88: proportional to (LJsigma/rcoulomb)^6. This could have a minor effect on 88: energy conservation, but usually other effects dominate. With a common 88: sigma value of 0.34 nm the fraction of the particle-particle potential at 88: the cut-off at lambda=0.5 is around 6.4e-05, while ewald-rtol is 1.0e-06. 88: 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: 88: The Berendsen thermostat does not generate the correct kinetic energy 88: distribution, and should not be used for new production simulations (in 88: our opinion). We would recommend the V-rescale thermostat. 88: 88: Generating 1-4 interactions: fudge = 0.5 88: Number of degrees of freedom in T-Coupling group System is 355.00 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: 88: The optimal PME mesh load for parallel simulations is below 0.5 88: and for highly parallel simulations between 0.25 and 0.33, 88: for higher performance, increase the cut-off and the PME grid spacing. 88: 88: 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: 88: For free energy simulations, the optimal load limit increases from 0.5 to 88: 0.667 88: 88: 88: 88: There were 3 NOTEs 88: 88: There was 1 WARNING 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: 88: Using 1 MPI thread 88: Using 2 OpenMP threads 88: 88: 88: NOTE: The number of threads is not equal to the number of (logical) cpus 88: and the -pin option is set to auto: will not pin threads to cpus. 88: This can lead to significant performance degradation. 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. 88: Setting the LD random seed to 1962880478 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: 88: Generated 136 of the 136 1-4 parameter combinations 88: 88: Excluding 3 bonded neighbours molecule type 'ASN' 88: 88: turning H bonds into constraints... 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: turning H bonds into constraints... 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/vdwalone/conf.gro' 88: Analysing residue names: 88: There are: 1 Protein residues 88: There are: 56 Water residues 88: Analysing Protein... 88: 88: The largest distance between non-perturbed excluded atoms is 0.172 nm between atom 8 and 9 88: 88: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: Calculating fourier grid dimensions for X Y Z 88: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 88: 88: Estimate for the relative computational load of the PME mesh part: 0.86 88: 88: This run will generate roughly 0 Mb of data 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.052 0.026 199.7 88: (ns/day) (hour/ns) 88: Performance: 69.507 0.345 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (113 ms) 88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1938 ms total) 88: 88: [----------] Global test environment tear-down 88: [==========] 14 tests from 2 test suites ran. (2068 ms total) 88: [ PASSED ] 14 tests. 88/92 Test #88: MdrunFEPTests ............................. Passed 2.08 sec test 89 Start 89: MdrunPullTests 89: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-pull-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunPullTests.xml" 89: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 89: Test timeout computed to be: 600 89: [==========] Running 4 tests from 1 test suite. 89: [----------] Global test environment set-up. 89: [----------] 4 tests from PullTest/PullIntegrationTest 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/0 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms 89: Pull group 2 'r_2' has 3 atoms 89: Number of degrees of freedom in T-Coupling group System is 1293.00 89: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0_input.mdp]: 89: NVE simulation: will use the initial temperature of 303.122 K for 89: determining the Verlet buffer size 89: 89: Pull group natoms pbc atom distance at start reference at t=0 89: 1 3 2 89: 2 3 5 0.575 nm 0.600 nm 89: 89: There was 1 NOTE 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 1 MPI thread 89: Using 2 OpenMP threads 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 20 steps, 0.0 ps. 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216.gro' 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 303.122 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.781 nm, buffer size 0.081 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.772 nm, buffer size 0.072 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.060 0.030 199.7 89: (ns/day) (hour/ns) 89: Performance: 60.873 0.394 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as double precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (327 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms 89: Pull group 2 'r_2' has 3 atoms 89: Number of degrees of freedom in T-Coupling group System is 1293.00 89: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1_input.mdp]: 89: NVE simulation: will use the initial temperature of 303.122 K for 89: determining the Verlet buffer size 89: 89: Pull group natoms pbc atom distance at start reference at t=0 89: 1 3 2 89: 2 3 5 0.301 nm 0.400 nm 89: 89: There was 1 NOTE 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 1 MPI thread 89: Using 2 OpenMP threads 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 20 steps, 0.0 ps. 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216.gro' 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 303.122 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.781 nm, buffer size 0.081 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.772 nm, buffer size 0.072 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.060 0.030 199.7 89: (ns/day) (hour/ns) 89: Performance: 60.197 0.399 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as double precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (324 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms 89: Pull group 2 'r_2' has 3 atoms 89: Pull group 3 'r_3' has 3 atoms 89: Number of degrees of freedom in T-Coupling group System is 1292.00 89: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2_input.mdp]: 89: NVE simulation: will use the initial temperature of 303.357 K for 89: determining the Verlet buffer size 89: 89: Pull group natoms pbc atom distance at start reference at t=0 89: 1 3 2 89: 2 3 5 0.575 nm 0.500 nm 89: 1 3 2 89: 3 3 8 0.331 nm 0.400 nm 89: 89: There was 1 NOTE 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 1 MPI thread 89: Using 2 OpenMP threads 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 20 steps, 0.0 ps. 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216.gro' 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 303.357 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.781 nm, buffer size 0.081 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.772 nm, buffer size 0.072 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.075 0.037 199.7 89: (ns/day) (hour/ns) 89: Performance: 48.527 0.495 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as double precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (329 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms 89: Pull group 2 'r_2' has 3 atoms 89: Number of degrees of freedom in T-Coupling group System is 1293.00 89: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3_input.mdp]: 89: NVE simulation: will use the initial temperature of 303.122 K for 89: determining the Verlet buffer size 89: 89: Pull group natoms pbc atom distance at start reference at t=0 89: 1 3 2 89: 2 3 5 0.575 nm 0.000 nm 89: 1 3 2 89: 2 3 5 0.050 nm 0.000 nm 89: 89: There was 1 NOTE 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 1 MPI thread 89: Using 2 OpenMP threads 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 20 steps, 0.0 ps. 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216.gro' 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 303.122 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.781 nm, buffer size 0.081 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.772 nm, buffer size 0.072 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.105 0.052 199.8 89: (ns/day) (hour/ns) 89: Performance: 34.667 0.692 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as double precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (339 ms) 89: [----------] 4 tests from PullTest/PullIntegrationTest (1320 ms total) 89: 89: [----------] Global test environment tear-down 89: [==========] 4 tests from 1 test suite ran. (1343 ms total) 89: [ PASSED ] 4 tests. 89/92 Test #89: MdrunPullTests ............................ Passed 1.36 sec test 90 Start 90: MdrunRotationTests 90: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-rotation-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunRotationTests.xml" 90: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 90: Test timeout computed to be: 600 90: [==========] Running 12 tests from 1 test suite. 90: [----------] Global test environment set-up. 90: [----------] 12 tests from RotationWorks/RotationTest 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 90: Enforced rotation: Group 0 (iso) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: trr version: GMX_trn_file (single precision) 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to -1215311939 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.029 0.014 199.5 90: (ns/day) (hour/ns) 90: Performance: 313.500 0.077 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (21 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 90: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to -134480225 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.023 0.011 199.1 90: (ns/day) (hour/ns) 90: Performance: 393.546 0.061 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (17 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 90: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to -281093 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.025 0.012 199.1 90: (ns/day) (hour/ns) 90: Performance: 364.582 0.066 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (18 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 90: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to -1208556611 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.021 0.010 198.9 90: (ns/day) (hour/ns) 90: Performance: 433.957 0.055 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (16 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 90: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to -551845897 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.031 0.015 199.3 90: (ns/day) (hour/ns) 90: Performance: 292.734 0.082 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (21 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 90: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to 2106487807 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.022 0.011 199.0 90: (ns/day) (hour/ns) 90: Performance: 402.361 0.060 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (16 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 90: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to -23463491 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.020 0.010 199.0 90: (ns/day) (hour/ns) 90: Performance: 440.325 0.055 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (15 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 90: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to 848297853 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.046 0.023 199.6 90: (ns/day) (hour/ns) 90: Performance: 193.216 0.124 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (29 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 90: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to -540676369 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.022 0.011 199.0 90: (ns/day) (hour/ns) 90: Performance: 412.797 0.058 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (16 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 90: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to -3295945 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.025 0.013 199.2 90: (ns/day) (hour/ns) 90: Performance: 351.971 0.068 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (18 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 90: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to 1862270957 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.025 0.012 199.2 90: (ns/day) (hour/ns) 90: Performance: 361.547 0.066 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (18 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 90: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Rotation group 0 'system' has 4 atoms 90: Number of degrees of freedom in T-Coupling group rest is 9.00 90: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11_input.mdp]: 90: NVE simulation with an initial temperature of zero: will use a Verlet 90: buffer of 10%. Check your energy drift! 90: 90: Enforced rotation: group 0 has 4 reference positions. 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. 90: Setting the LD random seed to 2113915870 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonA' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonB' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonC' 90: 90: Excluding 1 bonded neighbours molecule type 'ArgonD' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.029 0.014 199.3 90: (ns/day) (hour/ns) 90: Performance: 313.516 0.077 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (20 ms) 90: [----------] 12 tests from RotationWorks/RotationTest (230 ms total) 90: 90: [----------] Global test environment tear-down 90: [==========] 12 tests from 1 test suite ran. (262 ms total) 90: [ PASSED ] 12 tests. 90/92 Test #90: MdrunRotationTests ........................ Passed 0.27 sec test 91 Start 91: MdrunSimulatorComparison 91: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-simulator-comparison-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunSimulatorComparison.xml" 91: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 91: Test timeout computed to be: 600 91: [==========] Running 94 tests from 4 test suites. 91: [----------] Global test environment set-up. 91: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/0 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/0 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: 91: NVE simulation: will use the initial temperature of 68.810 K for 91: determining the Verlet buffer size 91: 91: 91: There were 3 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.034 0.017 199.7 91: (ns/day) (hour/ns) 91: Performance: 85.570 0.280 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.019 0.010 199.3 91: (ns/day) (hour/ns) 91: Performance: 153.773 0.156 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 trr version: GMX_trn_file (double precision) 91: 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (34 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: 91: The Berendsen barostat does not generate any strictly correct ensemble, 91: and should not be used for new production simulations (in our opinion). 91: We recommend using the C-rescale barostat instead. 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: 91: NVE simulation: will use the initial temperature of 68.810 K for 91: determining the Verlet buffer size 91: 91: 91: There were 3 NOTEs 91: 91: There was 1 WARNING 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.029 0.015 199.7 91: (ns/day) (hour/ns) 91: Performance: 101.227 0.237 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.021 0.010 199.3 91: (ns/day) (hour/ns) 91: Performance: 142.465 0.168 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (31 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/4 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/4 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/5 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/5 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 2 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.038 0.019 199.7 91: (ns/day) (hour/ns) 91: Performance: 77.384 0.310 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.020 0.010 199.4 91: (ns/day) (hour/ns) 91: Performance: 147.270 0.163 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (35 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: 91: The Berendsen barostat does not generate any strictly correct ensemble, 91: and should not be used for new production simulations (in our opinion). 91: We recommend using the C-rescale barostat instead. 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 2 NOTEs 91: 91: There was 1 WARNING 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.028 0.014 199.7 91: (ns/day) (hour/ns) 91: Performance: 105.729 0.227 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.020 0.010 199.3 91: (ns/day) (hour/ns) 91: Performance: 144.781 0.166 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (30 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 2 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.021 0.010 199.6 91: (ns/day) (hour/ns) 91: Performance: 142.412 0.169 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.017 0.009 198.9 91: (ns/day) (hour/ns) 91: Performance: 171.113 0.140 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (25 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/10 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/10 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_input.mdp]: 91: The Berendsen thermostat does not generate the correct kinetic energy 91: distribution, and should not be used for new production simulations (in 91: our opinion). We would recommend the V-rescale thermostat. 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 2 NOTEs 91: 91: There was 1 WARNING 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.025 0.013 199.7 91: (ns/day) (hour/ns) 91: Performance: 115.944 0.207 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.014 0.007 198.7 91: (ns/day) (hour/ns) 91: Performance: 206.461 0.116 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (26 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: 91: The Berendsen thermostat does not generate the correct kinetic energy 91: distribution, and should not be used for new production simulations (in 91: our opinion). We would recommend the V-rescale thermostat. 91: 91: 91: WARNING 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: 91: The Berendsen barostat does not generate any strictly correct ensemble, 91: and should not be used for new production simulations (in our opinion). 91: We recommend using the C-rescale barostat instead. 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 2 NOTEs 91: 91: There were 2 WARNINGs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.022 0.011 199.5 91: (ns/day) (hour/ns) 91: Performance: 130.765 0.184 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.018 0.009 198.9 91: (ns/day) (hour/ns) 91: Performance: 164.243 0.146 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (27 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: 91: The Berendsen thermostat does not generate the correct kinetic energy 91: distribution, and should not be used for new production simulations (in 91: our opinion). We would recommend the V-rescale thermostat. 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 2 NOTEs 91: 91: There was 1 WARNING 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.023 0.012 199.5 91: (ns/day) (hour/ns) 91: Performance: 127.609 0.188 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.017 0.009 198.9 91: (ns/day) (hour/ns) 91: Performance: 168.622 0.142 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (27 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_input.mdp]: 91: MTTK coupling is deprecated and will soon be removed 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 3 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.023 0.011 199.5 91: (ns/day) (hour/ns) 91: Performance: 128.616 0.187 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.019 0.010 199.3 91: (ns/day) (hour/ns) 91: Performance: 153.298 0.157 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (27 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 2 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.022 0.011 199.5 91: (ns/day) (hour/ns) 91: Performance: 130.643 0.184 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.016 0.008 199.2 91: (ns/day) (hour/ns) 91: Performance: 180.562 0.133 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (25 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 2 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.021 0.011 199.6 91: (ns/day) (hour/ns) 91: Performance: 136.911 0.175 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.017 0.008 199.2 91: (ns/day) (hour/ns) 91: Performance: 176.486 0.136 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (25 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_input.mdp]: 91: MTTK coupling is deprecated and will soon be removed 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 3 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.023 0.012 199.5 91: (ns/day) (hour/ns) 91: Performance: 125.968 0.191 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.018 0.009 199.2 91: (ns/day) (hour/ns) 91: Performance: 164.339 0.146 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (27 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_input.mdp]: 91: Andersen temperature control methods assume nsttcouple = 1; there is no 91: need for larger nsttcouple > 1, since no global parameters are computed. 91: nsttcouple has been reset to 1 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 3 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.023 0.012 199.6 91: (ns/day) (hour/ns) 91: Performance: 125.333 0.191 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.023 0.012 199.4 91: (ns/day) (hour/ns) 91: Performance: 127.009 0.189 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (30 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: 91: The Berendsen barostat does not generate any strictly correct ensemble, 91: and should not be used for new production simulations (in our opinion). 91: We recommend using the C-rescale barostat instead. 91: 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: 91: Andersen temperature control methods assume nsttcouple = 1; there is no 91: need for larger nsttcouple > 1, since no global parameters are computed. 91: nsttcouple has been reset to 1 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 3 NOTEs 91: 91: There was 1 WARNING 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.032 0.016 199.7 91: (ns/day) (hour/ns) 91: Performance: 92.274 0.260 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.019 0.010 199.3 91: (ns/day) (hour/ns) 91: Performance: 154.169 0.156 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (32 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: 91: Andersen temperature control methods assume nsttcouple = 1; there is no 91: need for larger nsttcouple > 1, since no global parameters are computed. 91: nsttcouple has been reset to 1 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 3 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.025 0.012 199.6 91: (ns/day) (hour/ns) 91: Performance: 118.384 0.203 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.019 0.010 199.3 91: (ns/day) (hour/ns) 91: Performance: 151.589 0.158 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (29 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/25 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/25 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_input.mdp]: 91: Center of mass removal not necessary for Andersen. All velocities of 91: coupled groups are rerandomized periodically, so flying ice cube errors 91: will not occur. 91: 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_input.mdp]: 91: Andersen temperature control methods assume nsttcouple = 1; there is no 91: need for larger nsttcouple > 1, since no global parameters are computed. 91: nsttcouple has been reset to 1 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 3 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.026 0.013 199.6 91: (ns/day) (hour/ns) 91: Performance: 113.094 0.212 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.015 0.008 198.8 91: (ns/day) (hour/ns) 91: Performance: 191.626 0.125 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (27 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: 91: Center of mass removal not necessary for Andersen. All velocities of 91: coupled groups are rerandomized periodically, so flying ice cube errors 91: will not occur. 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: 91: The Berendsen barostat does not generate any strictly correct ensemble, 91: and should not be used for new production simulations (in our opinion). 91: We recommend using the C-rescale barostat instead. 91: 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: 91: Andersen temperature control methods assume nsttcouple = 1; there is no 91: need for larger nsttcouple > 1, since no global parameters are computed. 91: nsttcouple has been reset to 1 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 3 NOTEs 91: 91: There was 1 WARNING 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.045 0.023 199.7 91: (ns/day) (hour/ns) 91: Performance: 64.747 0.371 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.019 0.010 199.0 91: (ns/day) (hour/ns) 91: Performance: 153.123 0.157 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (39 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: 91: Center of mass removal not necessary for Andersen. All velocities of 91: coupled groups are rerandomized periodically, so flying ice cube errors 91: will not occur. 91: 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: 91: Andersen temperature control methods assume nsttcouple = 1; there is no 91: need for larger nsttcouple > 1, since no global parameters are computed. 91: nsttcouple has been reset to 1 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 3 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.019 0.010 199.5 91: (ns/day) (hour/ns) 91: Performance: 154.204 0.156 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.015 0.007 199.1 91: (ns/day) (hour/ns) 91: Performance: 195.991 0.122 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (23 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/30 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/30 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_input.mdp]: 91: NVE simulation: will use the initial temperature of 398.997 K for 91: determining the Verlet buffer size 91: 91: 91: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 4 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.067 0.033 199.8 91: (ns/day) (hour/ns) 91: Performance: 44.024 0.545 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.017 0.009 198.4 91: (ns/day) (hour/ns) 91: Performance: 171.461 0.140 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (348 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_input.mdp]: 91: The Berendsen barostat does not generate any strictly correct ensemble, 91: and should not be used for new production simulations (in our opinion). 91: We recommend using the C-rescale barostat instead. 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_input.mdp]: 91: NVE simulation: will use the initial temperature of 398.997 K for 91: determining the Verlet buffer size 91: 91: 91: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 4 NOTEs 91: 91: There was 1 WARNING 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.026 0.013 199.6 91: (ns/day) (hour/ns) 91: Performance: 113.551 0.211 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.015 0.007 198.9 91: (ns/day) (hour/ns) 91: Performance: 196.969 0.122 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (307 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/34 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/34 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/35 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/35 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 3 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.027 0.014 199.4 91: (ns/day) (hour/ns) 91: Performance: 106.670 0.225 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.014 0.007 198.4 91: (ns/day) (hour/ns) 91: Performance: 205.244 0.117 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (322 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_input.mdp]: 91: The Berendsen barostat does not generate any strictly correct ensemble, 91: and should not be used for new production simulations (in our opinion). 91: We recommend using the C-rescale barostat instead. 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 3 NOTEs 91: 91: There was 1 WARNING 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.021 0.010 199.2 91: (ns/day) (hour/ns) 91: Performance: 142.195 0.169 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.016 0.008 199.0 91: (ns/day) (hour/ns) 91: Performance: 183.089 0.131 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (342 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 3 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.021 0.010 199.3 91: (ns/day) (hour/ns) 91: Performance: 142.507 0.168 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.014 0.007 198.2 91: (ns/day) (hour/ns) 91: Performance: 215.074 0.112 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (329 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/40 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/40 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_input.mdp]: 91: The Berendsen thermostat does not generate the correct kinetic energy 91: distribution, and should not be used for new production simulations (in 91: our opinion). We would recommend the V-rescale thermostat. 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 3 NOTEs 91: 91: There was 1 WARNING 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.024 0.012 199.3 91: (ns/day) (hour/ns) 91: Performance: 120.936 0.198 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.016 0.008 198.7 91: (ns/day) (hour/ns) 91: Performance: 179.264 0.134 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (340 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_input.mdp]: 91: The Berendsen thermostat does not generate the correct kinetic energy 91: distribution, and should not be used for new production simulations (in 91: our opinion). We would recommend the V-rescale thermostat. 91: 91: 91: WARNING 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_input.mdp]: 91: The Berendsen barostat does not generate any strictly correct ensemble, 91: and should not be used for new production simulations (in our opinion). 91: We recommend using the C-rescale barostat instead. 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 3 NOTEs 91: 91: There were 2 WARNINGs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.048 0.024 199.7 91: (ns/day) (hour/ns) 91: Performance: 61.506 0.390 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.015 0.007 198.5 91: (ns/day) (hour/ns) 91: Performance: 197.360 0.122 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (354 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_input.mdp]: 91: The Berendsen thermostat does not generate the correct kinetic energy 91: distribution, and should not be used for new production simulations (in 91: our opinion). We would recommend the V-rescale thermostat. 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 3 NOTEs 91: 91: There was 1 WARNING 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.019 0.010 199.1 91: (ns/day) (hour/ns) 91: Performance: 152.460 0.157 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.014 0.007 198.3 91: (ns/day) (hour/ns) 91: Performance: 200.933 0.119 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (337 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/45 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/45 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 3 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.023 0.012 199.3 91: (ns/day) (hour/ns) 91: Performance: 127.422 0.188 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.015 0.007 198.5 91: (ns/day) (hour/ns) 91: Performance: 200.312 0.120 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (335 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 3 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.025 0.013 199.4 91: (ns/day) (hour/ns) 91: Performance: 114.973 0.209 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.016 0.008 198.6 91: (ns/day) (hour/ns) 91: Performance: 181.691 0.132 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (332 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/50 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/50 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Generating 1-4 interactions: fudge = 0.5 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_input.mdp]: 91: Andersen temperature control methods assume nsttcouple = 1; there is no 91: need for larger nsttcouple > 1, since no global parameters are computed. 91: nsttcouple has been reset to 1 91: 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 4 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.025 0.012 199.4 91: (ns/day) (hour/ns) 91: Performance: 118.967 0.202 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.016 0.008 199.0 91: (ns/day) (hour/ns) 91: Performance: 179.583 0.134 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (338 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_input.mdp]: 91: The Berendsen barostat does not generate any strictly correct ensemble, 91: and should not be used for new production simulations (in our opinion). 91: We recommend using the C-rescale barostat instead. 91: 91: Generating 1-4 interactions: fudge = 0.5 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_input.mdp]: 91: Andersen temperature control methods assume nsttcouple = 1; there is no 91: need for larger nsttcouple > 1, since no global parameters are computed. 91: nsttcouple has been reset to 1 91: 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 4 NOTEs 91: 91: There was 1 WARNING 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.026 0.013 199.4 91: (ns/day) (hour/ns) 91: Performance: 113.196 0.212 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.014 0.007 198.5 91: (ns/day) (hour/ns) 91: Performance: 203.340 0.118 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (342 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Generating 1-4 interactions: fudge = 0.5 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_input.mdp]: 91: Andersen temperature control methods assume nsttcouple = 1; there is no 91: need for larger nsttcouple > 1, since no global parameters are computed. 91: nsttcouple has been reset to 1 91: 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 4 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.019 0.010 199.1 91: (ns/day) (hour/ns) 91: Performance: 154.053 0.156 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.014 0.007 198.4 91: (ns/day) (hour/ns) 91: Performance: 204.210 0.118 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (345 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/55 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/55 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/56 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/56 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/57 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/57 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/58 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/58 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 (0 ms) 91: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (4908 ms total) 91: 91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_input.mdp]: 91: NVE simulation: will use the initial temperature of 68.810 K for 91: determining the Verlet buffer size 91: 91: 91: There were 3 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.015 0.008 198.7 91: (ns/day) (hour/ns) 91: Performance: 191.889 0.125 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.022 0.011 199.6 91: (ns/day) (hour/ns) 91: Performance: 136.251 0.176 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (25 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: 91: NVE simulation: will use the initial temperature of 68.810 K for 91: determining the Verlet buffer size 91: 91: 91: There were 3 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.015 0.008 198.6 91: (ns/day) (hour/ns) 91: Performance: 195.593 0.123 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.019 0.009 199.5 91: (ns/day) (hour/ns) 91: Performance: 158.191 0.152 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (23 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: 91: The Berendsen barostat does not generate any strictly correct ensemble, 91: and should not be used for new production simulations (in our opinion). 91: We recommend using the C-rescale barostat instead. 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: 91: NVE simulation: will use the initial temperature of 68.810 K for 91: determining the Verlet buffer size 91: 91: 91: There were 3 NOTEs 91: 91: There was 1 WARNING 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.017 0.009 198.8 91: (ns/day) (hour/ns) 91: Performance: 169.858 0.141 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.016 0.008 199.4 91: (ns/day) (hour/ns) 91: Performance: 184.157 0.130 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (23 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 2 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.020 0.010 199.0 91: (ns/day) (hour/ns) 91: Performance: 143.845 0.167 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.017 0.008 199.3 91: (ns/day) (hour/ns) 91: Performance: 175.171 0.137 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (25 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 2 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.013 0.006 198.4 91: (ns/day) (hour/ns) 91: Performance: 231.732 0.104 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.017 0.008 199.3 91: (ns/day) (hour/ns) 91: Performance: 172.880 0.139 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (21 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_input.mdp]: 91: The Berendsen barostat does not generate any strictly correct ensemble, 91: and should not be used for new production simulations (in our opinion). 91: We recommend using the C-rescale barostat instead. 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 2 NOTEs 91: 91: There was 1 WARNING 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.016 0.008 198.7 91: (ns/day) (hour/ns) 91: Performance: 183.641 0.131 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.017 0.009 199.5 91: (ns/day) (hour/ns) 91: Performance: 167.653 0.143 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (23 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 2 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.013 0.006 198.4 91: (ns/day) (hour/ns) 91: Performance: 228.729 0.105 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.024 0.012 199.5 91: (ns/day) (hour/ns) 91: Performance: 123.555 0.194 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (25 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: 91: The Berendsen thermostat does not generate the correct kinetic energy 91: distribution, and should not be used for new production simulations (in 91: our opinion). We would recommend the V-rescale thermostat. 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 2 NOTEs 91: 91: There was 1 WARNING 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.013 0.007 198.6 91: (ns/day) (hour/ns) 91: Performance: 222.855 0.108 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.020 0.010 199.4 91: (ns/day) (hour/ns) 91: Performance: 149.529 0.161 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (23 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_input.mdp]: 91: The Berendsen thermostat does not generate the correct kinetic energy 91: distribution, and should not be used for new production simulations (in 91: our opinion). We would recommend the V-rescale thermostat. 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 2 NOTEs 91: 91: There was 1 WARNING 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.013 0.007 198.9 91: (ns/day) (hour/ns) 91: Performance: 225.151 0.107 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.018 0.009 199.4 91: (ns/day) (hour/ns) 91: Performance: 164.003 0.146 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (23 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_input.mdp]: 91: The Berendsen thermostat does not generate the correct kinetic energy 91: distribution, and should not be used for new production simulations (in 91: our opinion). We would recommend the V-rescale thermostat. 91: 91: 91: WARNING 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_input.mdp]: 91: The Berendsen barostat does not generate any strictly correct ensemble, 91: and should not be used for new production simulations (in our opinion). 91: We recommend using the C-rescale barostat instead. 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 2 NOTEs 91: 91: There were 2 WARNINGs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.017 0.008 199.2 91: (ns/day) (hour/ns) 91: Performance: 176.138 0.136 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.018 0.009 199.4 91: (ns/day) (hour/ns) 91: Performance: 161.530 0.149 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (24 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_input.mdp]: 91: The Berendsen thermostat does not generate the correct kinetic energy 91: distribution, and should not be used for new production simulations (in 91: our opinion). We would recommend the V-rescale thermostat. 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 2 NOTEs 91: 91: There was 1 WARNING 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.013 0.006 198.5 91: (ns/day) (hour/ns) 91: Performance: 226.442 0.106 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.017 0.008 199.3 91: (ns/day) (hour/ns) 91: Performance: 174.992 0.137 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (21 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: 91: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 91: 1 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 3 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.014 0.007 198.7 91: (ns/day) (hour/ns) 91: Performance: 208.862 0.115 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.017 0.008 199.4 91: (ns/day) (hour/ns) 91: Performance: 174.457 0.138 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (22 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: 91: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 91: 1 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 3 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.012 0.006 198.4 91: (ns/day) (hour/ns) 91: Performance: 237.586 0.101 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.018 0.009 199.5 91: (ns/day) (hour/ns) 91: Performance: 160.943 0.149 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (22 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_input.mdp]: 91: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 91: 1 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_input.mdp]: 91: The Berendsen barostat does not generate any strictly correct ensemble, 91: and should not be used for new production simulations (in our opinion). 91: We recommend using the C-rescale barostat instead. 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 3 NOTEs 91: 91: There was 1 WARNING 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.012 0.006 198.6 91: (ns/day) (hour/ns) 91: Performance: 239.265 0.100 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.017 0.009 199.5 91: (ns/day) (hour/ns) 91: Performance: 168.612 0.142 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (21 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_input.mdp]: 91: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 91: 1 91: 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 3 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: Generated 1 of the 1 non-bonded parameter combinations 91: 91: Excluding 1 bonded neighbours molecule type 'Argon' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.014 0.007 198.5 91: (ns/day) (hour/ns) 91: Performance: 214.401 0.112 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'Argon' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.022 0.011 199.5 91: (ns/day) (hour/ns) 91: Performance: 131.662 0.182 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (25 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: 91: NVE simulation: will use the initial temperature of 398.997 K for 91: determining the Verlet buffer size 91: 91: 91: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 4 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.022 0.011 199.3 91: (ns/day) (hour/ns) 91: Performance: 131.468 0.183 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.016 0.008 199.5 91: (ns/day) (hour/ns) 91: Performance: 186.849 0.128 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (341 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_input.mdp]: 91: NVE simulation: will use the initial temperature of 398.997 K for 91: determining the Verlet buffer size 91: 91: 91: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 4 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.039 0.020 199.5 91: (ns/day) (hour/ns) 91: Performance: 75.121 0.319 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.018 0.009 199.3 91: (ns/day) (hour/ns) 91: Performance: 163.667 0.147 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (348 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_input.mdp]: 91: The Berendsen barostat does not generate any strictly correct ensemble, 91: and should not be used for new production simulations (in our opinion). 91: We recommend using the C-rescale barostat instead. 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_input.mdp]: 91: NVE simulation: will use the initial temperature of 398.997 K for 91: determining the Verlet buffer size 91: 91: 91: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 4 NOTEs 91: 91: There was 1 WARNING 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.022 0.011 198.8 91: (ns/day) (hour/ns) 91: Performance: 131.516 0.182 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.017 0.008 199.2 91: (ns/day) (hour/ns) 91: Performance: 174.992 0.137 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (340 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 3 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.020 0.010 198.8 91: (ns/day) (hour/ns) 91: Performance: 145.187 0.165 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.017 0.008 199.2 91: (ns/day) (hour/ns) 91: Performance: 174.511 0.138 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (339 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 3 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.014 0.007 198.2 91: (ns/day) (hour/ns) 91: Performance: 206.544 0.116 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.015 0.008 199.0 91: (ns/day) (hour/ns) 91: Performance: 194.273 0.124 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (337 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: 91: The Berendsen barostat does not generate any strictly correct ensemble, 91: and should not be used for new production simulations (in our opinion). 91: We recommend using the C-rescale barostat instead. 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 3 NOTEs 91: 91: There was 1 WARNING 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.018 0.009 198.6 91: (ns/day) (hour/ns) 91: Performance: 162.407 0.148 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.017 0.009 198.9 91: (ns/day) (hour/ns) 91: Performance: 169.564 0.142 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (340 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 3 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.015 0.007 198.3 91: (ns/day) (hour/ns) 91: Performance: 200.462 0.120 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.017 0.009 199.4 91: (ns/day) (hour/ns) 91: Performance: 171.080 0.140 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (336 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_input.mdp]: 91: The Berendsen thermostat does not generate the correct kinetic energy 91: distribution, and should not be used for new production simulations (in 91: our opinion). We would recommend the V-rescale thermostat. 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 3 NOTEs 91: 91: There was 1 WARNING 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.016 0.008 198.5 91: (ns/day) (hour/ns) 91: Performance: 181.311 0.132 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.017 0.008 199.4 91: (ns/day) (hour/ns) 91: Performance: 176.309 0.136 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (335 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_input.mdp]: 91: The Berendsen thermostat does not generate the correct kinetic energy 91: distribution, and should not be used for new production simulations (in 91: our opinion). We would recommend the V-rescale thermostat. 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 3 NOTEs 91: 91: There was 1 WARNING 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.016 0.008 198.5 91: (ns/day) (hour/ns) 91: Performance: 180.456 0.133 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.019 0.009 199.2 91: (ns/day) (hour/ns) 91: Performance: 158.090 0.152 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (338 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_input.mdp]: 91: The Berendsen thermostat does not generate the correct kinetic energy 91: distribution, and should not be used for new production simulations (in 91: our opinion). We would recommend the V-rescale thermostat. 91: 91: 91: WARNING 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_input.mdp]: 91: The Berendsen barostat does not generate any strictly correct ensemble, 91: and should not be used for new production simulations (in our opinion). 91: We recommend using the C-rescale barostat instead. 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 3 NOTEs 91: 91: There were 2 WARNINGs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.017 0.008 198.6 91: (ns/day) (hour/ns) 91: Performance: 173.553 0.138 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.019 0.010 199.2 91: (ns/day) (hour/ns) 91: Performance: 153.846 0.156 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (339 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: 91: The Berendsen thermostat does not generate the correct kinetic energy 91: distribution, and should not be used for new production simulations (in 91: our opinion). We would recommend the V-rescale thermostat. 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 3 NOTEs 91: 91: There was 1 WARNING 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.022 0.011 198.8 91: (ns/day) (hour/ns) 91: Performance: 132.452 0.181 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.019 0.010 199.2 91: (ns/day) (hour/ns) 91: Performance: 154.443 0.155 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (337 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: 91: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 91: 1 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 4 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.023 0.012 199.0 91: (ns/day) (hour/ns) 91: Performance: 124.966 0.192 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.025 0.012 199.6 91: (ns/day) (hour/ns) 91: Performance: 118.028 0.203 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (344 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_input.mdp]: 91: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 91: 1 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 4 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.017 0.009 198.6 91: (ns/day) (hour/ns) 91: Performance: 170.234 0.141 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.017 0.008 199.1 91: (ns/day) (hour/ns) 91: Performance: 173.352 0.138 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (335 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_input.mdp]: 91: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 91: 1 91: 91: 91: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_input.mdp]: 91: The Berendsen barostat does not generate any strictly correct ensemble, 91: and should not be used for new production simulations (in our opinion). 91: We recommend using the C-rescale barostat instead. 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 4 NOTEs 91: 91: There was 1 WARNING 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.014 0.007 198.4 91: (ns/day) (hour/ns) 91: Performance: 207.868 0.115 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.019 0.010 199.3 91: (ns/day) (hour/ns) 91: Performance: 150.736 0.159 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (340 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_input.mdp]: 91: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 91: 1 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Number of degrees of freedom in T-Coupling group System is 27.00 91: 91: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_input.mdp]: 91: You are using a plain Coulomb cut-off, which might produce artifacts. 91: You might want to consider using PME electrostatics. 91: 91: 91: 91: There were 4 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.021 0.011 198.8 91: (ns/day) (hour/ns) 91: Performance: 138.176 0.174 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.018 0.009 199.1 91: (ns/day) (hour/ns) 91: Performance: 164.366 0.146 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (339 ms) 91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (5451 ms total) 91: 91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'FirstWaterMolecule' has 3 atoms 91: Pull group 2 'SecondWaterMolecule' has 3 atoms 91: Number of degrees of freedom in T-Coupling group System is 9.00 91: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_input.mdp]: 91: NVE simulation: will use the initial temperature of 2573.591 K for 91: determining the Verlet buffer size 91: 91: Pull group natoms pbc atom distance at start reference at t=0 91: 1 3 2 91: 2 3 5 1.112 nm 1.000 nm 91: 91: There were 3 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 3 of the 3 non-bonded parameter combinations 91: 91: Generated 3 of the 3 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.877 nm, buffer size 0.177 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.862 nm, buffer size 0.162 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.026 0.013 199.3 91: (ns/day) (hour/ns) 91: Performance: 111.938 0.214 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.022 0.011 199.2 91: (ns/day) (hour/ns) 91: Performance: 132.506 0.181 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (32 ms) 91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (32 ms total) 91: 91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_input.mdp]: 91: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 91: that with the Verlet scheme, nstlist has no effect on the accuracy of 91: your simulation. 91: 91: 91: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_input.mdp]: 91: Setting nstcalcenergy (100) equal to nstenergy (4) 91: 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'FirstWaterMolecule' has 3 atoms 91: Pull group 2 'SecondWaterMolecule' has 3 atoms 91: Number of degrees of freedom in T-Coupling group System is 9.00 91: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 91: 91: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_input.mdp]: 91: NVE simulation: will use the initial temperature of 2573.591 K for 91: determining the Verlet buffer size 91: 91: Pull group natoms pbc atom distance at start reference at t=0 91: 1 3 2 91: 2 3 5 1.112 nm 1.000 nm 91: 91: There were 3 NOTEs 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: Generated 3 of the 3 non-bonded parameter combinations 91: 91: Generated 3 of the 3 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.877 nm, buffer size 0.177 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.862 nm, buffer size 0.162 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.020 0.010 198.5 91: (ns/day) (hour/ns) 91: Performance: 142.778 0.168 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 16 steps, 0.0 ps. 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.026 0.013 199.4 91: (ns/day) (hour/ns) 91: Performance: 114.767 0.209 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: 91: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (30 ms) 91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (30 ms total) 91: 91: [----------] Global test environment tear-down 91: [==========] 94 tests from 4 test suites ran. (10518 ms total) 91: [ PASSED ] 94 tests. 91/92 Test #91: MdrunSimulatorComparison .................. Passed 10.53 sec test 92 Start 92: MdrunVirtualSiteTests 92: Test command: /build/reproducible-path/gromacs-2025.1/build/basic-dp/bin/mdrun-vsites-test "-ntmpi" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/basic-dp/Testing/Temporary/MdrunVirtualSiteTests.xml" 92: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 92: Test timeout computed to be: 600 92: [==========] Running 37 tests from 2 test suites. 92: [----------] Global test environment set-up. 92: [----------] 1 test from VirtualSiteVelocityTest 92: [ RUN ] VirtualSiteVelocityTest.ReferenceIsCorrect 92: [ OK ] VirtualSiteVelocityTest.ReferenceIsCorrect (0 ms) 92: [----------] 1 test from VirtualSiteVelocityTest (0 ms total) 92: 92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: 92: NVE simulation with an initial temperature of zero: will use a Verlet 92: buffer of 10%. Check your energy drift! 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. 92: Average load imbalance: 2.3%. 92: The balanceable part of the MD step is 35%, load imbalance is computed from this. 92: Part of the total run time spent waiting due to load imbalance: 0.8%. 92: 92: 92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.021 0.010 198.4 92: (ns/day) (hour/ns) 92: Performance: 74.700 0.321 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: trr version: GMX_trn_file (double precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (20 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 92: NVE simulation with an initial temperature of zero: will use a Verlet 92: buffer of 10%. Check your energy drift! 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. 92: Average load imbalance: 1.7%. 92: The balanceable part of the MD step is 34%, load imbalance is computed from this. 92: Part of the total run time spent waiting due to load imbalance: 0.6%. 92: 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.015 0.008 198.3 92: (ns/day) (hour/ns) 92: Performance: 103.393 0.232 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (15 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: 92: NVE simulation with an initial temperature of zero: will use a Verlet 92: buffer of 10%. Check your energy drift! 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. 92: Average load imbalance: 2.7%. 92: The balanceable part of the MD step is 35%, load imbalance is computed from this. 92: Part of the total run time spent waiting due to load imbalance: 1.0%. 92: 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.014 0.007 197.8 92: (ns/day) (hour/ns) 92: Performance: 111.259 0.216 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (12 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.014 0.007 198.1 92: (ns/day) (hour/ns) 92: Performance: 113.126 0.212 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.013 0.007 198.5 92: (ns/day) (hour/ns) 92: Performance: 116.876 0.205 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.013 0.007 197.7 92: (ns/day) (hour/ns) 92: Performance: 114.408 0.210 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 92: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 92: 1 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 5 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.013 0.007 198.4 92: (ns/day) (hour/ns) 92: Performance: 114.641 0.209 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 92: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 92: 1 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 5 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.014 0.007 197.8 92: (ns/day) (hour/ns) 92: Performance: 107.879 0.222 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 92: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 92: 1 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 5 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.014 0.007 198.4 92: (ns/day) (hour/ns) 92: Performance: 107.973 0.222 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (18 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: 92: NVE simulation with an initial temperature of zero: will use a Verlet 92: buffer of 10%. Check your energy drift! 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. 92: Average load imbalance: 5.3%. 92: The balanceable part of the MD step is 35%, load imbalance is computed from this. 92: Part of the total run time spent waiting due to load imbalance: 1.9%. 92: 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.015 0.007 198.3 92: (ns/day) (hour/ns) 92: Performance: 106.106 0.226 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (13 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: 92: NVE simulation with an initial temperature of zero: will use a Verlet 92: buffer of 10%. Check your energy drift! 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. 92: Average load imbalance: 1.5%. 92: The balanceable part of the MD step is 39%, load imbalance is computed from this. 92: Part of the total run time spent waiting due to load imbalance: 0.6%. 92: 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.014 0.007 198.4 92: (ns/day) (hour/ns) 92: Performance: 112.237 0.214 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (13 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.015 0.007 197.8 92: (ns/day) (hour/ns) 92: Performance: 105.519 0.227 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (18 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 48 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.021 0.011 198.5 92: (ns/day) (hour/ns) 92: Performance: 73.094 0.328 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (21 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.014 0.007 198.5 92: (ns/day) (hour/ns) 92: Performance: 111.651 0.215 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.015 0.008 198.6 92: (ns/day) (hour/ns) 92: Performance: 103.520 0.232 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (18 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.017 0.009 198.3 92: (ns/day) (hour/ns) 92: Performance: 89.738 0.267 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (19 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.014 0.007 198.1 92: (ns/day) (hour/ns) 92: Performance: 108.494 0.221 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (18 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 45 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.013 0.006 197.8 92: (ns/day) (hour/ns) 92: Performance: 122.447 0.196 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/23 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/23 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/24 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/24 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/25 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/25 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/26 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/26 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 100, rlist from 0.729 to 0.81 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.014 0.007 198.6 92: (ns/day) (hour/ns) 92: Performance: 113.950 0.211 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (21 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 100, rlist from 0.729 to 0.81 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.013 0.006 197.7 92: (ns/day) (hour/ns) 92: Performance: 120.408 0.199 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (21 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 92: Setting nstcalcenergy (100) equal to nstenergy (4) 92: 92: Number of degrees of freedom in T-Coupling group System is 45.00 92: 92: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 92: There are 6 non-linear virtual site constructions. Their contribution to 92: the energy error is approximated. In most cases this does not affect the 92: error significantly. 92: 92: 92: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 92: You are using a plain Coulomb cut-off, which might produce artifacts. 92: You might want to consider using PME electrostatics. 92: 92: 92: 92: There were 4 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 100, rlist from 0.729 to 0.81 92: 92: Update groups can not be used for this system because an incompatible virtual site type is used 92: 92: Using 2 MPI threads 92: Using 1 OpenMP thread per tMPI thread 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Virtual sites test system in vacuo' 92: 8 steps, 0.0 ps. 92: Generated 3 of the 6 non-bonded parameter combinations 92: 92: Excluding 3 bonded neighbours molecule type 'VSTEST' 92: 92: Cleaning up constraints and constant bonded interactions with virtual sites 92: 92: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 92: 92: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 92: 92: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm 92: 92: Note that mdrun will redetermine rlist based on the actual pair-list setup 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.016 0.008 197.7 92: (ns/day) (hour/ns) 92: Performance: 96.730 0.248 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (22 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/32 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/32 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/33 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/33 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) 92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (380 ms total) 92: 92: [----------] Global test environment tear-down 92: [==========] 37 tests from 2 test suites ran. (407 ms total) 92: [ PASSED ] 37 tests. 92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 0.42 sec 100% tests passed, 0 tests failed out of 92 Label Time Summary: GTest = 230.67 sec*proc (90 tests) IntegrationTest = 110.60 sec*proc (29 tests) MpiTest = 137.01 sec*proc (21 tests) QuickGpuTest = 36.30 sec*proc (23 tests) SlowGpuTest = 172.34 sec*proc (14 tests) SlowTest = 113.18 sec*proc (14 tests) UnitTest = 6.88 sec*proc (47 tests) Total Test time (real) = 133.63 sec touch build-basic dh_testdir LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.1/build/mpi/lib /usr/bin/make -j42 -C build/mpi make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles /build/reproducible-path/gromacs-2025.1/build/mpi//CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parser.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/scanner.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/lmfit/lmmin.cpp /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_array.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/errhandler.cpp /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_float.cpp /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/tmpi_malloc.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_stdio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/energyterm.cpp /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/atomic.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwlzh.c cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/lock.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/eigensolver.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/pthreads.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwt.c make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractoption.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/gmx_arpack.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/mdrun.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvar.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractsection.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/coder.c cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/nonbonded_bench.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/gmx.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/matrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvar_neuralnetworkcompute.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/basicoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/sparsematrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/legacymodules.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/behaviorcollection.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/dict.c cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoption.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/fixpoint.c cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvaratoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/huffman.c cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/huffmem.c cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoptionmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abmd.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/lz77.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 0%] Built target release-version-info cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_alb.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/options.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram_reweight_amd.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_meta.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_opes.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsassigner.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsection.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsvisitor.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/timeunitmanager.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/treesupport.cpp [ 0%] Built target internal_rpc_xdr cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_restraint.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_alchlambda.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 2%] Built target thread_mpi cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/merge_sort.c cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/mtf.c cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/rle.c cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_angles.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_apath.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/tng_compress.c cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/vals16.c cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_combination.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/warnmalloc.c cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/widemuldiv.c cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/xtc2.c cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/xtc3.c cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/tng_io.c cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_distances.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/md5.c cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_gpath.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_neuralnetwork.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 4%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_protein.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_rotations.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_torchann.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_volmaps.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvardeps.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 4%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvargrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarparams.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarparse.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 4%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_io.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 4%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_replicas.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_system.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_tcl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_volmaps.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvars_memstream.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript_commands.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript_commands_bias.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript_commands_colvar.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvartypes.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/nr_jacobi.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 4%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/output.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/transformationcoordinate.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 4%] Built target scanner make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 6%] Built target tng_io_obj make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 6%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidesimulationworkload.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/findallgputasks.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/reportgpuusage.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/checkpointhelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/resourcedivision.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -MF CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/compositesimulatorelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/taskassignment.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -MF CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o.d -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/computeglobalselement.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/constraintelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -MF CMakeFiles/modularsimulator.dir/domdechelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/domdechelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/energydata.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/expandedensembleelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/forceelement.cpp.o -MF CMakeFiles/modularsimulator.dir/forceelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/forceelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -MF CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o.d -o CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/modularsimulator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/mttk.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/nosehooverchains.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -MF CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/pullelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -MF CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/referencetemperaturemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/signallers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/simulatoralgorithm.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -MF CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o.d -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/statepropagatordata.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/topologyholder.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/trajectoryelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 8%] Built target options make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 8%] Built target taskassignment make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 13%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 15%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.1/build/mpi/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/baseversion-gen.cpp.cmakein -D VERSION_OUT=utility/baseversion-gen.cpp -D GMX_SOURCE_DOI= -D GMX_RELEASE_HASH= -D GMX_SOURCE_HASH= -P /build/reproducible-path/gromacs-2025.1/cmake/gmxConfigureVersionInfo.cmake cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/cmake -E touch utility/baseversion-gen.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/alignedallocator.cpp.o -MF CMakeFiles/libgromacs.dir/utility/alignedallocator.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/alignedallocator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/any.cpp.o -MF CMakeFiles/libgromacs.dir/utility/any.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/any.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/any.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/basenetwork.cpp.o -MF CMakeFiles/libgromacs.dir/utility/basenetwork.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/basenetwork.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/basenetwork.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/baseversion.cpp.o -MF CMakeFiles/libgromacs.dir/utility/baseversion.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/baseversion.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/baseversion.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/binaryinformation.cpp.o -MF CMakeFiles/libgromacs.dir/utility/binaryinformation.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/binaryinformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/binaryinformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/booltype.cpp.o -MF CMakeFiles/libgromacs.dir/utility/booltype.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/booltype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/booltype.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/compare.cpp.o -MF CMakeFiles/libgromacs.dir/utility/compare.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/compare.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/compare.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/coolstuff.cpp.o -MF CMakeFiles/libgromacs.dir/utility/coolstuff.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/coolstuff.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/coolstuff.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/cstringutil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/cstringutil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/cstringutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/datafilefinder.cpp.o -MF CMakeFiles/libgromacs.dir/utility/datafilefinder.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/datafilefinder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/datafilefinder.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o -MF CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/directoryenumerator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -MF CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/errorcodes.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -MF CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/errorformat.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -MF CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/exceptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/fatalerror.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/fileredirector.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -MF CMakeFiles/libgromacs.dir/utility/filestream.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/filestream.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/futil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/futil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/futil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/futil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/gmxassert.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/gmxomp.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/hip_version_information.cpp.o -MF CMakeFiles/libgromacs.dir/utility/hip_version_information.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/hip_version_information.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/hip_version_information.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/ikeyvaluetreeerror.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/init.cpp.o -MF CMakeFiles/libgromacs.dir/utility/init.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/init.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/inmemoryserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/int64_to_int.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/keyvaluetree.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/keyvaluetreemdpwriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/keyvaluetreeserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/keyvaluetreetransform.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/logger.cpp.o -MF CMakeFiles/libgromacs.dir/utility/logger.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/logger.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/logger.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -MF CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/loggerbuilder.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o -MF CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/message_string_collector.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/mpiinfo.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o -MF CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/niceheader.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/path.cpp.o -MF CMakeFiles/libgromacs.dir/utility/path.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/path.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/path.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/physicalnodecommunicator.cpp.o -MF CMakeFiles/libgromacs.dir/utility/physicalnodecommunicator.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/physicalnodecommunicator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/pleasecite.cpp.o -MF CMakeFiles/libgromacs.dir/utility/pleasecite.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/pleasecite.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/pleasecite.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o -MF CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/programcontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/smalloc.cpp.o -MF CMakeFiles/libgromacs.dir/utility/smalloc.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/smalloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/smalloc.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o -MF CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/strconvert.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/strdb.cpp.o -MF CMakeFiles/libgromacs.dir/utility/strdb.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/strdb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/strdb.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/stringstream.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/stringutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/sycl_version_information.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/sysinfo.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textreader.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/textreader.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/textwriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -MF CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/txtdump.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/atomdata.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/atomdata.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/atomdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_setup.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_setup.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/benchmark/bench_setup.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_system.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_system.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_system.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/benchmark/bench_system.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/exclusionchecker.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/exclusionchecker.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/exclusionchecker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/exclusionchecker.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/freeenergydispatch.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/freeenergydispatch.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/freeenergydispatch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/freeenergydispatch.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/grid.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/grid.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/grid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/grid.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/gridset.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/gridset.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/gridset.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gridset.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernel_common.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernel_common.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernel_common.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernel_common.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kerneldispatch.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kerneldispatch.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kerneldispatch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kerneldispatch.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_gpu_ref.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_gpu_ref.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_gpu_ref.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_1x1.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_1x1.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_1x1.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_4x4.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_4x4.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_4x4.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_prune.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_prune.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_prune.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_prune.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/nbnxm.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/nbnxm.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/nbnxm_geometry.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/nbnxm_geometry.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm_geometry.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_geometry.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/nbnxm_setup.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/nbnxm_setup.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm_setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_setup.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlist.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlist.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlist_simd_kernel.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlist_simd_kernel.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlist_simd_kernel.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlist_tuning.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlist_tuning.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlist_tuning.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_tuning.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlistparams.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlistparams.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlistparams.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlistparams.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlistset.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlistset.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlistset.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlistset.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlistwork.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlistwork.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlistwork.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlistwork.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairsearch.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairsearch.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairsearch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairsearch.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/prunekerneldispatch.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/prunekerneldispatch.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/prunekerneldispatch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/prunekerneldispatch.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/simd_energy_accumulator.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/simd_energy_accumulator.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/simd_energy_accumulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_energy_accumulator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/simd_prune_kernel.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/simd_prune_kernel.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/simd_prune_kernel.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_prune_kernel.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinehelpcontext.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinehelpcontext.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinehelpcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinehelpcontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinehelpmodule.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinehelpmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinehelpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinehelpwriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlineinit.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlineinit.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlineinit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlineinit.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinemodule.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinemodule.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinemodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinemodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinemodulemanager.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinemodulemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlineoptionsmodule.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlineoptionsmodule.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlineoptionsmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlineoptionsmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlineparser.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlineparser.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlineparser.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlineprogramcontext.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlineprogramcontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/filenm.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/filenm.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/filenm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/filenm.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/pargs.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/pargs.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/pargs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/pargs.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/shellcompletions.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/shellcompletions.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/shellcompletions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/shellcompletions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/viewit.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/viewit.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/viewit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/viewit.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/atomdistribution.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/atomdistribution.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/atomdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/atomdistribution.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/box.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/box.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/box.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/box.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/cellsizes.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/cellsizes.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/cellsizes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/cellsizes.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/collect.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/collect.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/collect.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/collect.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/computemultibodycutoffs.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/computemultibodycutoffs.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/computemultibodycutoffs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/computemultibodycutoffs.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/distribute.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/distribute.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/distribute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/distribute.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/dlb.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/dlb.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/dlb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/dlb.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/dlbtiming.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/dlbtiming.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/dlbtiming.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/dlbtiming.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domainpaircomm.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domainpaircomm.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domainpaircomm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domainpaircomm.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_constraints.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_constraints.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_constraints.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_network.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_network.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_network.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_network.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_setup.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_setup.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_setup.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_specatomcomm.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_specatomcomm.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_specatomcomm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_specatomcomm.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_vsite.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_vsite.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_vsite.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_vsite.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_zones.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_zones.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_zones.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_zones.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/dump.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/dump.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/dump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/dump.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/ga2la.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/ga2la.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/ga2la.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/ga2la.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/gpuhaloexchange_impl.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/gpuhaloexchange_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/gpuhaloexchange_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/gpuhaloexchange_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/haloexchange.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/haloexchange.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/haloexchange.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/haloexchange.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/haloexchangesetup.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/haloexchangesetup.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/haloexchangesetup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/haloexchangesetup.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localatomset.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localatomset.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localatomset.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localatomset.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localatomsetdata.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localatomsetdata.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localatomsetdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localatomsetdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localatomsetmanager.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localatomsetmanager.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localatomsetmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localtopology.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localtopology.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localtopology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localtopology.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localtopologychecker.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localtopologychecker.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localtopologychecker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localtopologychecker.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/makebondedlinks.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/makebondedlinks.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/makebondedlinks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/makebondedlinks.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/mdsetup.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/mdsetup.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/mdsetup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/mdsetup.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/nsgrid.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/nsgrid.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/nsgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/nsgrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/partition.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/partition.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/partition.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/partition.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/redistribute.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/redistribute.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/redistribute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/redistribute.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/reversetopology.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/reversetopology.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/reversetopology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/reversetopology.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/utility.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/utility.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/utility.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/utility.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/3dtransforms.cpp.o -MF CMakeFiles/libgromacs.dir/math/3dtransforms.cpp.o.d -o CMakeFiles/libgromacs.dir/math/3dtransforms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/3dtransforms.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/coordinatetransformation.cpp.o -MF CMakeFiles/libgromacs.dir/math/coordinatetransformation.cpp.o.d -o CMakeFiles/libgromacs.dir/math/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/coordinatetransformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/densityfit.cpp.o -MF CMakeFiles/libgromacs.dir/math/densityfit.cpp.o.d -o CMakeFiles/libgromacs.dir/math/densityfit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/densityfit.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/densityfittingforce.cpp.o -MF CMakeFiles/libgromacs.dir/math/densityfittingforce.cpp.o.d -o CMakeFiles/libgromacs.dir/math/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/densityfittingforce.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/do_fit.cpp.o -MF CMakeFiles/libgromacs.dir/math/do_fit.cpp.o.d -o CMakeFiles/libgromacs.dir/math/do_fit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/do_fit.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/exponentialmovingaverage.cpp.o -MF CMakeFiles/libgromacs.dir/math/exponentialmovingaverage.cpp.o.d -o CMakeFiles/libgromacs.dir/math/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/exponentialmovingaverage.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/functions.cpp.o -MF CMakeFiles/libgromacs.dir/math/functions.cpp.o.d -o CMakeFiles/libgromacs.dir/math/functions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/functions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/gausstransform.cpp.o -MF CMakeFiles/libgromacs.dir/math/gausstransform.cpp.o.d -o CMakeFiles/libgromacs.dir/math/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/gausstransform.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/invertmatrix.cpp.o -MF CMakeFiles/libgromacs.dir/math/invertmatrix.cpp.o.d -o CMakeFiles/libgromacs.dir/math/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/invertmatrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/matrix.cpp.o -MF CMakeFiles/libgromacs.dir/math/matrix.cpp.o.d -o CMakeFiles/libgromacs.dir/math/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/matrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/neldermead.cpp.o -MF CMakeFiles/libgromacs.dir/math/neldermead.cpp.o.d -o CMakeFiles/libgromacs.dir/math/neldermead.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/neldermead.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/nrjac.cpp.o -MF CMakeFiles/libgromacs.dir/math/nrjac.cpp.o.d -o CMakeFiles/libgromacs.dir/math/nrjac.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/nrjac.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/optimization.cpp.o -MF CMakeFiles/libgromacs.dir/math/optimization.cpp.o.d -o CMakeFiles/libgromacs.dir/math/optimization.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/optimization.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/utilities.cpp.o -MF CMakeFiles/libgromacs.dir/math/utilities.cpp.o.d -o CMakeFiles/libgromacs.dir/math/utilities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/utilities.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/veccompare.cpp.o -MF CMakeFiles/libgromacs.dir/math/veccompare.cpp.o.d -o CMakeFiles/libgromacs.dir/math/veccompare.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/veccompare.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/vecdump.cpp.o -MF CMakeFiles/libgromacs.dir/math/vecdump.cpp.o.d -o CMakeFiles/libgromacs.dir/math/vecdump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/vecdump.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/awh_history.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/awh_history.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/awh_history.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/awh_history.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/checkpointdata.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/checkpointdata.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/commrec.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/commrec.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/commrec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/commrec.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/df_history.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/df_history.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/df_history.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/df_history.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/energyhistory.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/energyhistory.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/energyhistory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/energyhistory.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/forcebuffers.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/forcebuffers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/forcebuffers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/group.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/group.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/group.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/group.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/iforceprovider.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/iforceprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/iforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/iforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/inputrec.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/inputrec.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/inputrec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/inputrec.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/interaction_const.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/interaction_const.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/interaction_const.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/interaction_const.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/md_enums.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/md_enums.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/md_enums.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/md_enums.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/multipletimestepping.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/multipletimestepping.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/multipletimestepping.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/observableshistory.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/observableshistory.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/observableshistory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/observableshistory.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/observablesreducer.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/observablesreducer.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/observablesreducer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/observablesreducer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/state.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/state.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/state.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/state.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/threaded_force_buffer.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/threaded_force_buffer.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/threaded_force_buffer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/threaded_force_buffer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/helpformat.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/helpformat.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/helpformat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/helpformat.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/helpmanager.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/helpmanager.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/helpmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/helptopic.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/helptopic.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/helptopic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/helptopic.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/helpwritercontext.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/helpwritercontext.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/helpwritercontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/rstparser.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/rstparser.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/rstparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/rstparser.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/boxutilities.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/boxutilities.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/boxutilities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/boxutilities.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/com.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/com.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/com.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/com.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/mshift.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/mshift.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/mshift.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/pbc.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/pbc.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/pbc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbc.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/pbc_simd.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/pbc_simd.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/pbc_simd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbc_simd.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/pbcenums.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/pbcenums.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbcenums.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/pbcmethods.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/pbcmethods.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/pbcmethods.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbcmethods.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/rmpbc.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/rmpbc.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/rmpbc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/rmpbc.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/random/seed.cpp.o -MF CMakeFiles/libgromacs.dir/random/seed.cpp.o.d -o CMakeFiles/libgromacs.dir/random/seed.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/seed.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/random/tabulatednormaldistribution.cpp.o -MF CMakeFiles/libgromacs.dir/random/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/libgromacs.dir/random/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tabulatednormaldistribution.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/restraint/manager.cpp.o -MF CMakeFiles/libgromacs.dir/restraint/manager.cpp.o.d -o CMakeFiles/libgromacs.dir/restraint/manager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/manager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/restraint/restraintmdmodule.cpp.o -MF CMakeFiles/libgromacs.dir/restraint/restraintmdmodule.cpp.o.d -o CMakeFiles/libgromacs.dir/restraint/restraintmdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/restraintmdmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tables/cubicsplinetable.cpp.o -MF CMakeFiles/libgromacs.dir/tables/cubicsplinetable.cpp.o.d -o CMakeFiles/libgromacs.dir/tables/cubicsplinetable.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/cubicsplinetable.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tables/forcetable.cpp.o -MF CMakeFiles/libgromacs.dir/tables/forcetable.cpp.o.d -o CMakeFiles/libgromacs.dir/tables/forcetable.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/forcetable.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tables/quadraticsplinetable.cpp.o -MF CMakeFiles/libgromacs.dir/tables/quadraticsplinetable.cpp.o.d -o CMakeFiles/libgromacs.dir/tables/quadraticsplinetable.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/quadraticsplinetable.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tables/splineutil.cpp.o -MF CMakeFiles/libgromacs.dir/tables/splineutil.cpp.o.d -o CMakeFiles/libgromacs.dir/tables/splineutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/splineutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/timing/cyclecounter.cpp.o -MF CMakeFiles/libgromacs.dir/timing/cyclecounter.cpp.o.d -o CMakeFiles/libgromacs.dir/timing/cyclecounter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/cyclecounter.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/timing/wallcycle.cpp.o -MF CMakeFiles/libgromacs.dir/timing/wallcycle.cpp.o.d -o CMakeFiles/libgromacs.dir/timing/wallcycle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/wallcycle.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/timing/walltime_accounting.cpp.o -MF CMakeFiles/libgromacs.dir/timing/walltime_accounting.cpp.o.d -o CMakeFiles/libgromacs.dir/timing/walltime_accounting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/walltime_accounting.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/atomprop.cpp.o -MF CMakeFiles/libgromacs.dir/topology/atomprop.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/atomprop.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/atomprop.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/atoms.cpp.o -MF CMakeFiles/libgromacs.dir/topology/atoms.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/atoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/atoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/atomsbuilder.cpp.o -MF CMakeFiles/libgromacs.dir/topology/atomsbuilder.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/atomsbuilder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/atomsbuilder.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/block.cpp.o -MF CMakeFiles/libgromacs.dir/topology/block.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/block.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/block.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/exclusionblocks.cpp.o -MF CMakeFiles/libgromacs.dir/topology/exclusionblocks.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/exclusionblocks.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/forcefieldparameters.cpp.o -MF CMakeFiles/libgromacs.dir/topology/forcefieldparameters.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/forcefieldparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/forcefieldparameters.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/idef.cpp.o -MF CMakeFiles/libgromacs.dir/topology/idef.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/idef.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/idef.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/ifunc.cpp.o -MF CMakeFiles/libgromacs.dir/topology/ifunc.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/ifunc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/index.cpp.o -MF CMakeFiles/libgromacs.dir/topology/index.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/index.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/index.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/invblock.cpp.o -MF CMakeFiles/libgromacs.dir/topology/invblock.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/invblock.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/invblock.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/mtop_atomloops.cpp.o -MF CMakeFiles/libgromacs.dir/topology/mtop_atomloops.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/mtop_atomloops.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/mtop_atomloops.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/mtop_util.cpp.o -MF CMakeFiles/libgromacs.dir/topology/mtop_util.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/mtop_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/mtop_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/residuetypes.cpp.o -MF CMakeFiles/libgromacs.dir/topology/residuetypes.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/residuetypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/residuetypes.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/symtab.cpp.o -MF CMakeFiles/libgromacs.dir/topology/symtab.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/symtab.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/symtab.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/topology.cpp.o -MF CMakeFiles/libgromacs.dir/topology/topology.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/topology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/topology.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/topsort.cpp.o -MF CMakeFiles/libgromacs.dir/topology/topsort.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/topsort.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/topsort.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectory/energyframe.cpp.o -MF CMakeFiles/libgromacs.dir/trajectory/energyframe.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectory/energyframe.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectory/energyframe.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectory/trajectoryframe.cpp.o -MF CMakeFiles/libgromacs.dir/trajectory/trajectoryframe.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectory/trajectoryframe.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectory/trajectoryframe.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/swap/swapcoords.cpp.o -MF CMakeFiles/libgromacs.dir/swap/swapcoords.cpp.o.d -o CMakeFiles/libgromacs.dir/swap/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/swap/swapcoords.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/essentialdynamics/edsam.cpp.o -MF CMakeFiles/libgromacs.dir/essentialdynamics/edsam.cpp.o.d -o CMakeFiles/libgromacs.dir/essentialdynamics/edsam.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/essentialdynamics/edsam.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/imd/imd.cpp.o -MF CMakeFiles/libgromacs.dir/imd/imd.cpp.o.d -o CMakeFiles/libgromacs.dir/imd/imd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/imd/imd.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/imd/imdsocket.cpp.o -MF CMakeFiles/libgromacs.dir/imd/imdsocket.cpp.o.d -o CMakeFiles/libgromacs.dir/imd/imdsocket.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/imd/imdsocket.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mimic/communicator_stub.cpp.o -MF CMakeFiles/libgromacs.dir/mimic/communicator_stub.cpp.o.d -o CMakeFiles/libgromacs.dir/mimic/communicator_stub.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mimic/communicator_stub.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mimic/utilities.cpp.o -MF CMakeFiles/libgromacs.dir/mimic/utilities.cpp.o.d -o CMakeFiles/libgromacs.dir/mimic/utilities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mimic/utilities.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/anadih.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/anadih.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/anadih.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/anadih.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/angle_correction.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/angle_correction.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/angle_correction.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/angle_correction.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/binsearch.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/binsearch.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/binsearch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/binsearch.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/cluster_methods.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/cluster_methods.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/cluster_methods.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/cluster_methods.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/cmat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/cmat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/cmat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/cmat.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/dens_filter.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/dens_filter.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/dens_filter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/dens_filter.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/dlist.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/dlist.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/dlist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/dlist.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/eigio.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/eigio.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/eigio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/eigio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/fitahx.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/fitahx.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/fitahx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/fitahx.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_anaeig.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_anaeig.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_anaeig.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_anaeig.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_analyze.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_analyze.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_analyze.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_analyze.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_angle.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_angle.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_angle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_angle.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_awh.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_awh.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_awh.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_awh.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_bar.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_bar.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_bar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_bar.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_bundle.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_bundle.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_bundle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_bundle.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_chi.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_chi.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_chi.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_cluster.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_cluster.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_cluster.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_cluster.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_clustsize.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_clustsize.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_clustsize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_clustsize.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_confrms.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_confrms.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_confrms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_confrms.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_covar.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_current.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_density.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_densmap.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_densorder.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_densorder.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_densorder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_densorder.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dielectric.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_dielectric.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_dielectric.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_dielectric.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dipoles.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_dipoles.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_dipoles.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_dipoles.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_disre.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_disre.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_disre.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_disre.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dos.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_dos.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_dos.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_dos.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dyecoupl.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_dyecoupl.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_dyecoupl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_dyecoupl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_enemat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_enemat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_enemat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_enemat.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_energy.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_energy.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_energy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_energy.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_filter.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_filter.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_filter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_filter.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_gyrate.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_gyrate.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_gyrate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_h2order.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_h2order.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_h2order.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_h2order.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_hbond.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_hbond.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_hbond.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_hbond.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_helix.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_helix.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_helix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_helix.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_helixorient.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_helixorient.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_helixorient.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_helixorient.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_hydorder.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_hydorder.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_hydorder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_hydorder.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_lie.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_lie.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_lie.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_lie.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_make_edi.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_make_edi.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_make_edi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_make_edi.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_mdmat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_mdmat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_mdmat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_mdmat.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_mindist.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_mindist.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_mindist.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmeig.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmeig.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmeig.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_nmeig.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmens.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmens.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmens.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_nmens.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmr.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmr.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_nmr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmtraj.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmtraj.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmtraj.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_nmtraj.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_order.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_order.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_order.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_order.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_polystat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_polystat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_polystat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_polystat.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_potential.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_potential.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_potential.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_potential.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_principal.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_principal.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_principal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_principal.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rama.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rama.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rama.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rama.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rms.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rms.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rms.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rmsdist.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rmsdist.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rmsdist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rmsdist.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rmsf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rmsf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rmsf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rmsf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rotacf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rotacf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rotacf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rotacf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rotmat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rotmat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rotmat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rotmat.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_saltbr.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_saltbr.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_saltbr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_saltbr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_sans.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_sans.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_sans.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_sans.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_saxs.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_saxs.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_saxs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_saxs.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_sham.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_sham.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_sham.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_sham.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_sigeps.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_sigeps.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_sigeps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_sigeps.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_sorient.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_sorient.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_sorient.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_sorient.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_spatial.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_spatial.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_spatial.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_spatial.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_spol.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_spol.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_spol.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_spol.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_tcaf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_tcaf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_tcaf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_tcaf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_traj.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_traj.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_traj.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_trjorder.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_trjorder.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_trjorder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_trjorder.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_vanhove.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_vanhove.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_vanhove.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_vanhove.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_velacc.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_velacc.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_velacc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_velacc.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_wham.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_wham.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_wham.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_wheel.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_wheel.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_wheel.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wheel.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_xpm2ps.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_xpm2ps.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_xpm2ps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_xpm2ps.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/hxprops.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/hxprops.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/hxprops.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/hxprops.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/nrama.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/nrama.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/nrama.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/nrama.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/nsfactor.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/nsfactor.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/nsfactor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/nsfactor.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/powerspect.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/powerspect.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/powerspect.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/powerspect.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/pp2shift.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/pp2shift.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/pp2shift.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/pp2shift.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/princ.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/princ.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/princ.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/princ.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/sfactor.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/sfactor.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/sfactor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/sfactor.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/thermochemistry.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/thermochemistry.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/thermochemistry.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/thermochemistry.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/add_par.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/add_par.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/add_par.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/add_par.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/calch.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/calch.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/calch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/calch.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/convparm.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/convparm.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/convparm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/convparm.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/editconf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/editconf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/editconf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/fflibutil.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/fflibutil.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/fflibutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/fflibutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gen_ad.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gen_ad.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gen_ad.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gen_ad.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gen_maxwell_velocities.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gen_maxwell_velocities.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gen_vsite.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gen_vsite.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gen_vsite.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gen_vsite.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/genconf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/genconf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/genconf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/genconf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/genhydro.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/genhydro.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/genhydro.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/genhydro.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/genion.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/genion.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/genion.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/genion.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/genrestr.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/genrestr.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/genrestr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/genrestr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gmxcpp.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gmxcpp.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gmxcpp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gmxcpp.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_atomtype.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_atomtype.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gpp_atomtype.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_bond_atomtype.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gpp_bond_atomtype.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_nextnb.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_nextnb.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_nextnb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gpp_nextnb.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/grompp.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/grompp.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/grompp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/grompp.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/h_db.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/h_db.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/h_db.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/h_db.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/hackblock.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/hackblock.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/hackblock.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/hackblock.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/hizzie.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/hizzie.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/hizzie.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/hizzie.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/insert_molecules.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/insert_molecules.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/insert_molecules.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/makeexclusiondistances.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/makeexclusiondistances.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/makeexclusiondistances.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/makeexclusiondistances.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/massrepartitioning.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/massrepartitioning.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/massrepartitioning.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/nm2type.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/nm2type.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/nm2type.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/nm2type.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2gmx.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2gmx.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2top.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2top.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2top.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2top.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/pgutil.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/pgutil.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/pgutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pgutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/readir.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/readir.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/readir.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/readir.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/readpull.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/readpull.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/readpull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/readpull.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/readrot.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/readrot.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/readrot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/readrot.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/resall.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/resall.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/resall.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/resall.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/solvate.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/solvate.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/solvate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/solvate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/specbond.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/specbond.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/specbond.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/specbond.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/ter_db.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/ter_db.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/ter_db.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/ter_db.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/tomorse.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/tomorse.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/tomorse.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tomorse.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/topdirs.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/topdirs.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/topdirs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/topdirs.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/topio.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/topio.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/topio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/topio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/toppush.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/toppush.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/toppush.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/toppush.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/topshake.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/topshake.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/topshake.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/topshake.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/toputil.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/toputil.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/toputil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/toputil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/vsite_parm.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/vsite_parm.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/vsite_parm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/vsite_parm.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/x2top.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/x2top.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/x2top.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/x2top.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/xlate.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/xlate.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/xlate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/xlate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/autocorr.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/autocorr.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/autocorr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/autocorr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/crosscorr.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/crosscorr.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/crosscorr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/crosscorr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/expfit.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/expfit.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/expfit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/expfit.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/gmx_lmcurve.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/gmx_lmcurve.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/gmx_lmcurve.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/gmx_lmcurve.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/integrate.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/integrate.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/integrate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/integrate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/manyautocorrelation.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/manyautocorrelation.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/manyautocorrelation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/manyautocorrelation.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/polynomials.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/polynomials.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/polynomials.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/polynomials.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/statistics/statistics.cpp.o -MF CMakeFiles/libgromacs.dir/statistics/statistics.cpp.o.d -o CMakeFiles/libgromacs.dir/statistics/statistics.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/statistics/statistics.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/abstractdata.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/abstractdata.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/abstractdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/abstractdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/analysisdata.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/analysisdata.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/analysisdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/arraydata.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/arraydata.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/arraydata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/arraydata.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/dataframe.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/dataframe.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/dataframe.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/dataframe.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/datamodule.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/datamodule.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/datamodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/datamodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/datamodulemanager.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/datamodulemanager.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/datamodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/datamodulemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/dataproxy.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/dataproxy.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/dataproxy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/dataproxy.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/datastorage.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/datastorage.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/datastorage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/datastorage.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/average.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/average.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/average.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/average.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/displacement.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/displacement.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/displacement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/displacement.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/frameaverager.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/frameaverager.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/frameaverager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/frameaverager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/histogram.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/histogram.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/histogram.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/lifetime.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/lifetime.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/lifetime.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/plot.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/plot.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/plot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/plot.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/coordinatefile.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/coordinatefile.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/coordinatefile.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/coordinatefile.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/frameconverters/register.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/frameconverters/register.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/frameconverters/register.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/frameconverters/register.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadaptercontainer.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadaptercontainer.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadaptercontainer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/outputselector.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/outputselector.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/outputselector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/outputselector.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setatoms.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setatoms.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setatoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setatoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setforces.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setforces.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setforces.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setforces.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setprecision.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setprecision.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setprecision.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setprecision.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setstarttime.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setstarttime.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setstarttime.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/settimestep.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/settimestep.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/settimestep.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/settimestep.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setvelocities.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setvelocities.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setvelocities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setvelocities.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/requirements.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/requirements.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/requirements.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/analysismodule.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/analysismodule.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/analysismodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/analysismodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/analysissettings.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/analysissettings.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/analysissettings.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/analysissettings.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/cmdlinerunner.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/cmdlinerunner.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/cmdlinerunner.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/angle.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/angle.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/angle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/angle.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/convert_trj.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/convert_trj.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/convert_trj.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/distance.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/distance.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/distance.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/distance.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/dssp.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/dssp.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/dssp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/dssp.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/extract_cluster.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/extract_cluster.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/extract_cluster.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/freevolume.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/freevolume.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/freevolume.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/freevolume.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/gyrate.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/gyrate.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/gyrate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/hbond.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/hbond.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/hbond.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/hbond.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/isotope.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/isotope.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/isotope.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/isotope.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/msd.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/msd.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/msd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/msd.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/pairdist.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/pairdist.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/pairdist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/pairdist.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/rdf.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/rdf.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/rdf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/rdf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/sasa.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/sasa.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/sasa.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/sasa.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-sans.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-sans.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-sans.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scattering-debye-sans.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-saxs.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-saxs.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-saxs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scattering-debye-saxs.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scattering-debye.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scattering.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scatteringfactors.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scatteringfactors.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scatteringfactors.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scatteringfactors.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/select.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/select.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/select.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/select.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/surfacearea.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/surfacearea.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/surfacearea.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/surfacearea.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/trajectory.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/trajectory.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/trajectory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/trajectory.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/runnercommon.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/runnercommon.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/runnercommon.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/runnercommon.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/topologyinformation.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/topologyinformation.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/topologyinformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/check.cpp.o -MF CMakeFiles/libgromacs.dir/tools/check.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/check.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/check.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/convert_tpr.cpp.o -MF CMakeFiles/libgromacs.dir/tools/convert_tpr.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/convert_tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/convert_tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/dump.cpp.o -MF CMakeFiles/libgromacs.dir/tools/dump.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/dump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/dump.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/eneconv.cpp.o -MF CMakeFiles/libgromacs.dir/tools/eneconv.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/eneconv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/eneconv.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/make_ndx.cpp.o -MF CMakeFiles/libgromacs.dir/tools/make_ndx.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/make_ndx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/make_ndx.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/mk_angndx.cpp.o -MF CMakeFiles/libgromacs.dir/tools/mk_angndx.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/mk_angndx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/mk_angndx.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/pme_error.cpp.o -MF CMakeFiles/libgromacs.dir/tools/pme_error.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/pme_error.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/pme_error.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/report_methods.cpp.o -MF CMakeFiles/libgromacs.dir/tools/report_methods.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/report_methods.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/report_methods.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/trjcat.cpp.o -MF CMakeFiles/libgromacs.dir/tools/trjcat.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/trjcat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/trjcat.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/trjconv.cpp.o -MF CMakeFiles/libgromacs.dir/tools/trjconv.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/trjconv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/trjconv.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/tune_pme.cpp.o -MF CMakeFiles/libgromacs.dir/tools/tune_pme.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/tune_pme.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tune_pme.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/conformation_utilities.cpp.o -MF CMakeFiles/libgromacs.dir/gmxlib/conformation_utilities.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxlib/conformation_utilities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/conformation_utilities.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/network.cpp.o -MF CMakeFiles/libgromacs.dir/gmxlib/network.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxlib/network.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/network.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nrnb.cpp.o -MF CMakeFiles/libgromacs.dir/gmxlib/nrnb.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxlib/nrnb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nrnb.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_free_energy.cpp.o -MF CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_free_energy.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/boxdeformation.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/boxdeformation.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/boxdeformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/broadcaststructs.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/broadcaststructs.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/broadcaststructs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/broadcaststructs.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/calc_verletbuf.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/calc_verletbuf.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/calc_verletbuf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/calcmu.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/calcmu.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/calcmu.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/calcmu.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/calcvir.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/calcvir.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/calcvir.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/calcvir.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/checkpointhandler.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/checkpointhandler.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/checkpointhandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/checkpointhandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/compute_io.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/compute_io.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/compute_io.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/compute_io.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/constr.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/constr.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/constr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/constr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/constraint_gpu_helpers.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/constraint_gpu_helpers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/constraint_gpu_helpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/constraint_gpu_helpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/constraintrange.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/constraintrange.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/constraintrange.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/constraintrange.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/coupling.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/coupling.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/coupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/coupling.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/dispersioncorrection.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/dispersioncorrection.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/dispersioncorrection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/dispersioncorrection.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/ebin.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/ebin.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/ebin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/ebin.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/enerdata_utils.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/enerdata_utils.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/enerdata_utils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/enerdata_utils.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/energydrifttracker.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/energydrifttracker.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energydrifttracker.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/energyoutput.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/energyoutput.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energyoutput.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/expanded.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/expanded.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/expanded.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/expanded.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/expanded_internal.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/expanded_internal.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/expanded_internal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/expanded_internal.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/force.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/force.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/force.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/force.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/forcerec.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/forcerec.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/forcerec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/forcerec.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/freeenergyparameters.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/freeenergyparameters.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/freeenergyparameters.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/gmx_omp_nthreads.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/gmx_omp_nthreads.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/gmx_omp_nthreads.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/gmx_omp_nthreads.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/gpuforcereduction_impl_stubs.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/gpuforcereduction_impl_stubs.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/gpuforcereduction_impl_stubs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/gpuforcereduction_impl_stubs.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/groupcoord.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/groupcoord.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/groupcoord.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/groupcoord.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/lincs.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/lincs.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/lincs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/lincs.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/md_support.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/md_support.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/md_support.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/md_support.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/mdatoms.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/mdatoms.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/mdatoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/mdatoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/mdebin_bar.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/mdebin_bar.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/mdebin_bar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/mdebin_bar.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/mdgraph_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/mdgraph_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/mdgraph_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/mdgraph_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/mdoutf.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/mdoutf.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/mdoutf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/mdoutf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/membed.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/membed.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/membed.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/membed.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/perf_est.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/perf_est.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/perf_est.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/perf_est.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/rbin.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/rbin.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/rbin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/rbin.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/resethandler.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/resethandler.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/resethandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/resethandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/rf_util.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/rf_util.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/rf_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/rf_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/settle.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/settle.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/settle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/settle.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/shake.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/shake.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/shake.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/shake.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/sighandler.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/sighandler.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/sighandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sighandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/sim_util.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/sim_util.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/sim_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/simulationsignal.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/simulationsignal.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/simulationsignal.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/splitter.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/splitter.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/splitter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/splitter.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/stat.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/stat.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/stat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/stat.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/stophandler.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/stophandler.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/stophandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/stophandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/tgroup.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/tgroup.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/tgroup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tgroup.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/trajectory_writing.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/trajectory_writing.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/trajectory_writing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/trajectory_writing.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/update.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/update.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/update.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/update_constrain_gpu_impl_stubs.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/update_constrain_gpu_impl_stubs.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/update_constrain_gpu_impl_stubs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update_constrain_gpu_impl_stubs.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/update_vv.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/update_vv.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/update_vv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update_vv.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/updategroups.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/updategroups.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/updategroups.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/updategroups.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/updategroupscog.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/updategroupscog.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/updategroupscog.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/vcm.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/vcm.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/vcm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/vcm.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/vsite.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/vsite.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/vsite.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/vsite.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/wall.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/wall.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/wall.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/wall.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/wholemoleculetransform.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/wholemoleculetransform.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/wholemoleculetransform.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/electricfield.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/electricfield.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/electricfield.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/electricfield.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/awh.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/awh.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/awh.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/awh.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/bias.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/bias.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/bias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/bias.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biasgrid.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biasgrid.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasgrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biasparams.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biasparams.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biasparams.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasparams.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biassharing.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biassharing.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biassharing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biassharing.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biasstate.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biasstate.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biasstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biaswriter.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biaswriter.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biaswriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biaswriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/coordstate.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/coordstate.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/coordstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/coordstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/correlationgrid.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/correlationgrid.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/correlationgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/correlationgrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/correlationhistory.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/correlationhistory.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/correlationhistory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/correlationhistory.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/correlationtensor.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/correlationtensor.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/correlationtensor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/correlationtensor.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/histogramsize.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/histogramsize.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/histogramsize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/histogramsize.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/pointstate.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/pointstate.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/pointstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/pointstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/read_params.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/read_params.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/read_params.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/read_params.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfitting.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfitting.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfitting.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingamplitudelookup.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingforceprovider.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingforceprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoutputprovider.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoutputprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoutputprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingoutputprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingparameters.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingparameters.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingparameters.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmminputgenerator.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmminputgenerator.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmminputgenerator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmtopologypreprocessor.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmtopologypreprocessor.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmtopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmmtopologypreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmoptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmmoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmm.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmm.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmm.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmforceprovider_stub.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmforceprovider_stub.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmforceprovider_stub.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmmforceprovider_stub.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsMDModule.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsMDModule.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsMDModule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarsMDModule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsoptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarsoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarspreprocessor.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarspreprocessor.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarspreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarssimulationsparameters.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarssimulationsparameters.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarssimulationsparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarssimulationsparameters.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsforceprovider.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsforceprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarsforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarproxygromacs.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarproxygromacs.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarproxygromacs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarproxygromacs.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedforceprovider.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedforceprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/plumedforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedOptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedOptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/plumedOptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedMDModule.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedMDModule.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedMDModule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/plumedMDModule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotoptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpot.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpot.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpot.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpottopologypreprocessor.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpottopologypreprocessor.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpottopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpottopologypreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotforceprovider_stub.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotforceprovider_stub.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotforceprovider_stub.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotforceprovider_stub.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/bonded.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/bonded.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/bonded.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/bonded.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/disre.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/disre.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/disre.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/disre.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/listed_forces_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/listed_forces_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/listed_forces_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/listed_forces.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/listed_forces.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/listed_forces.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/listed_internal.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/listed_internal.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/listed_internal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_internal.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/manage_threading.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/manage_threading.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/manage_threading.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/manage_threading.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/orires.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/orires.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/orires.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/orires.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/pairs.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/pairs.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/pairs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/pairs.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/position_restraints.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/position_restraints.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/position_restraints.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/restcbt.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/restcbt.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/restcbt.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/restcbt.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/calculate_spline_moduli.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/calculate_spline_moduli.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/calculate_spline_moduli.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/calculate_spline_moduli.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/ewald.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/ewald.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/ewald.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/ewald.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/ewald_utils.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/ewald_utils.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/ewald_utils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/ewald_utils.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/long_range_correction.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/long_range_correction.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/long_range_correction.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/long_range_correction.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_gather.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_gather.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_gather.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gather.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_grid.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_grid.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_grid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_grid.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_load_balancing.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_load_balancing.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_load_balancing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_load_balancing.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_only.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_only.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_only.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_only.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_pp.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_pp.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_pp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_redistribute.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_redistribute.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_redistribute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_redistribute.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_solve.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_solve.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_solve.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_solve.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_spline_work.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_spline_work.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_spline_work.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_spline_work.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_spread.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_spread.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_spread.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_spread.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_gpu_program.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_gpu_program.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_gpu_program.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_pp_comm_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_pp_comm_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_pp_comm_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_comm_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_coordinate_receiver_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_coordinate_receiver_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_coordinate_receiver_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_coordinate_receiver_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_force_sender_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_force_sender_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_force_sender_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_force_sender_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_gpu_program_impl.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_gpu_program_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_gpu_program_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/calcgrid.cpp.o -MF CMakeFiles/libgromacs.dir/fft/calcgrid.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/calcgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/calcgrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/fft.cpp.o -MF CMakeFiles/libgromacs.dir/fft/fft.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/fft.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/fft.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/fft5d.cpp.o -MF CMakeFiles/libgromacs.dir/fft/fft5d.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/fft5d.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/fft5d.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/parallel_3dfft.cpp.o -MF CMakeFiles/libgromacs.dir/fft/parallel_3dfft.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/parallel_3dfft.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/parallel_3dfft.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/fft_fftw3.cpp.o -MF CMakeFiles/libgromacs.dir/fft/fft_fftw3.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/fft_fftw3.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/fft_fftw3.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/clfftinitializer.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/clfftinitializer.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/clfftinitializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/device_stream_manager.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/device_stream_manager.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/device_stream_manager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/device_stream_manager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpu_utils.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/gpueventsynchronizer_helpers.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/gpueventsynchronizer_helpers.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/gpueventsynchronizer_helpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer_helpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/hostallocator.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/hostallocator.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/hostallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hostallocator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/nvshmem_utils.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/nvshmem_utils.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/nvshmem_utils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/nvshmem_utils.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/device_context.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/device_context.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/device_context.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/device_context.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/device_stream.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/device_stream.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/device_stream.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/device_stream.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils_impl.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpu_utils_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/pmalloc.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/pmalloc.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/pmalloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/pmalloc.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/cpuinfo.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/cpuinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/cpuinfo.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/cpuinfo.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/detecthardware.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/detecthardware.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/detecthardware.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/detecthardware.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/device_management_common.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/device_management_common.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/device_management_common.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_management_common.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/hardwaretopology.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/hardwaretopology.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/hardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/hardwaretopology.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/printhardware.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/printhardware.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/printhardware.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/printhardware.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/identifyavx512fmaunits.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/identifyavx512fmaunits.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/identifyavx512fmaunits.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/identifyavx512fmaunits.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/simd_support.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/simd_support.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/simd_support.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/simd_support.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/device_management.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/device_management.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/device_management.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_management.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/legacymdrunoptions.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/legacymdrunoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/legacymdrunoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/legacysimulator.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/legacysimulator.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/legacysimulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacysimulator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/md.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/md.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/md.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/md.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/mdmodules.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/mdmodules.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/mdmodules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/mdmodules.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/membedholder.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/membedholder.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/membedholder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/membedholder.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/mimic.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/mimic.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/mimic.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/minimize.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/minimize.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/minimize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/minimize.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/replicaexchange.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/replicaexchange.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/replicaexchange.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/rerun.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/rerun.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/rerun.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/rerun.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/runner.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/runner.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/runner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/runner.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/shellfc.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/shellfc.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/shellfc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/shellfc.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/simulationcontext.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/simulationcontext.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/simulationcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationcontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/simulationinput.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/simulationinput.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/simulationinput.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinput.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/simulationinputhandle.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/simulationinputhandle.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/simulationinputhandle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinputhandle.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/simulatorbuilder.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/simulatorbuilder.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/simulatorbuilder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/tpi.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/tpi.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/tpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/tpi.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/freeenergy.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/freeenergy.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/freeenergy.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/handlerestart.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/logging.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/mdmodulesnotifiers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/printtime.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/threadaffinity.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/state_propagator_data_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -MF CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -c /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/baseversion-gen.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/confio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/confio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/confio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/confio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/enxio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/enxio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/enxio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/enxio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/espio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/espio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/espio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/espio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/filetypes.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/filetypes.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/filetypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/filetypes.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/g96io.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/g96io.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/g96io.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/g96io.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/gmxfio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/gmxfio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/gmxfio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/gmxfio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/gmxfio_xdr.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/gmxfio_xdr.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/gmxfio_xdr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/gmxfio_xdr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/groio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/groio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/groio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/groio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/h5md.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/h5md.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/h5md.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/h5md_guard.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/h5md_guard.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/h5md_guard.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md_guard.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/h5md_low_level_util.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/h5md_low_level_util.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/h5md_low_level_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md_low_level_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/libxdrf.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/libxdrf.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/libxdrf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/libxdrf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/matio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/matio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/matio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/matio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/md5.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/md5.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/md5.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/md5.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/mrcdensitymap.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/mrcdensitymap.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/mrcdensitymap.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/mrcdensitymapheader.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/mrcdensitymapheader.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/mrcdensitymapheader.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/mrcserializer.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/mrcserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/mrcserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/mtxio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/mtxio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/mtxio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/mtxio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/oenv.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/oenv.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/oenv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/oenv.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/pdbio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/pdbio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/pdbio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/pdbio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/readinp.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/readinp.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/readinp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/readinp.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/timecontrol.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/timecontrol.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/timecontrol.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/tngio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/tngio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/tngio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tngio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/tpxio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/tpxio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/tpxio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tpxio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/trrio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/trrio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/trrio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/trrio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/trxio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/trxio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/trxio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/trxio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/warninp.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/warninp.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/warninp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/writeps.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/writeps.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/writeps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/writeps.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/xdrd.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/xtcio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/xtcio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/xtcio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/xtcio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/xvgr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o -MF CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/centerofmass.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/compiler.cpp.o -MF CMakeFiles/libgromacs.dir/selection/compiler.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/compiler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/compiler.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -MF CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o -MF CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/indexutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/mempool.cpp.o -MF CMakeFiles/libgromacs.dir/selection/mempool.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/mempool.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/mempool.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o -MF CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/nbsearch.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/params.cpp.o -MF CMakeFiles/libgromacs.dir/selection/params.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/params.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/params.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/parsetree.cpp.o -MF CMakeFiles/libgromacs.dir/selection/parsetree.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/parsetree.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parsetree.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/poscalc.cpp.o -MF CMakeFiles/libgromacs.dir/selection/poscalc.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/poscalc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/poscalc.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/position.cpp.o -MF CMakeFiles/libgromacs.dir/selection/position.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/position.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/position.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/scanner_internal.cpp.o -MF CMakeFiles/libgromacs.dir/selection/scanner_internal.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/scanner_internal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/scanner_internal.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selection.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selection.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selection.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectioncollection.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectioncollection.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectioncollection.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectionoption.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectionoption.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectionoption.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectionoptionbehavior.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectionoptionbehavior.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectionoptionbehavior.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectionoptionbehavior.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectionoptionmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selelem.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selelem.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selelem.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selelem.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selhelp.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selhelp.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selhelp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selhelp.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selmethod.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selmethod.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selmethod.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selmethod.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selvalue.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selvalue.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selvalue.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selvalue.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_compare.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_compare.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_compare.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_compare.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_distance.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_distance.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_distance.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_distance.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_insolidangle.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_insolidangle.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_insolidangle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_insolidangle.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_keywords.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_keywords.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_keywords.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_keywords.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_merge.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_merge.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_merge.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_merge.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_permute.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_permute.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_permute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_permute.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_position.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_position.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_position.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_position.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_same.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_same.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_same.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_same.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_simple.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_simple.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_simple.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_simple.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/symrec.cpp.o -MF CMakeFiles/libgromacs.dir/selection/symrec.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/symrec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/symrec.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgromacs.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/libgromacs.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgromacs_mpi.so.10 -o ../../lib/libgromacs_mpi.so.10.0.0 @CMakeFiles/libgromacs.dir/objects1.rsp /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so -lm /usr/lib/x86_64-linux-gnu/liblapack.so -lm -lm /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -ldl cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgromacs_mpi.so.10.0.0 ../../lib/libgromacs_mpi.so.10 ../../lib/libgromacs_mpi.so make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 97%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/box.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/gmxcalculatorcpu.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/integrator.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/resourceassignment.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/interactions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/context.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/molecules.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/exceptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/gmxapi.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/particlesequencer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/simulationstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/session.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/topologyhelpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/topology.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/virials.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/calculator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/transformations.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/conversions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/convertGmxToNblib.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/util/setup.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi ../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 97%] Built target gmx cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gmxapi.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi_mpi.so.0 -o ../../lib/libgmxapi_mpi.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi_mpi.so.0.4.0 ../../lib/libgmxapi_mpi.so.0 ../../lib/libgmxapi_mpi.so make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 97%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/launch_0_2_1.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/module.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -MF CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o.d -o CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp/sessionresources.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/export_context.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/export_system.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/export_tprfile.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/gmxpy_exceptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/pycontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/pysystem.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/wrapped_exceptions_0_3_1.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/mpi_bindings.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/pycontext_create.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/mpi_gromacs_support.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_resources.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_resources.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libgmxapi_extension_resources.a CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o /usr/bin/ranlib ../../../../lib/libgmxapi_extension_resources.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 97%] Built target gmxapi_extension_resources /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -MF CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o.d -o CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp/ensemblepotential.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -MF CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o.d -o CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp/nullpotential.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_test.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_test.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libgmxapi_extension_test.a CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o /usr/bin/ranlib ../../../../lib/libgmxapi_extension_test.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 97%] Built target gmxapi_extension_test cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_ensemblepotential.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_ensemblepotential.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libgmxapi_extension_ensemblepotential.a CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o /usr/bin/ranlib ../../../../lib/libgmxapi_extension_ensemblepotential.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 97%] Built target gmxapi_extension_ensemblepotential /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/pythonmodule && /usr/bin/mpicxx -DGMX_DOUBLE=0 -Dgmxapi_extension_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/export_plugin.cpp.o -MF CMakeFiles/gmxapi_extension.dir/export_plugin.cpp.o.d -o CMakeFiles/gmxapi_extension.dir/export_plugin.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/pythonmodule/export_plugin.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/_gmxapi.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/pythonmodule && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -flto -Wl,--dependency-file=CMakeFiles/_gmxapi.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -o gmxapi_staging/gmxapi/_gmxapi.cpython-313-x86_64-linux-gnu.so CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o ../../lib/libgmxapi_mpi.so.0.4.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/mpi/lib cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/strip /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/gmxapi_staging/gmxapi/_gmxapi.cpython-313-x86_64-linux-gnu.so make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 97%] Built target _gmxapi /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -flto -Wl,--dependency-file=CMakeFiles/gmxapi_extension.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -o ../../../../lib/myplugin.cpython-313-x86_64-linux-gnu.so CMakeFiles/gmxapi_extension.dir/export_plugin.cpp.o ../../../../lib/libgmxapi_extension_ensemblepotential.a ../../../../lib/libgmxapi_extension_test.a ../../../../lib/libgmxapi_extension_resources.a ../../../../lib/libgmxapi_mpi.so.0.4.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/mpi/lib cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/pythonmodule && /usr/bin/strip /build/reproducible-path/gromacs-2025.1/build/mpi/lib/myplugin.cpython-313-x86_64-linux-gnu.so make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 97%] Built target gmxapi_extension cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/nblib.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libnblib_gmx.so.0 -o ../../lib/libnblib_gmx.so.0.1.0 CMakeFiles/nblib.dir/box.cpp.o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o CMakeFiles/nblib.dir/integrator.cpp.o CMakeFiles/nblib.dir/interactions.cpp.o CMakeFiles/nblib.dir/molecules.cpp.o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o CMakeFiles/nblib.dir/particlesequencer.cpp.o CMakeFiles/nblib.dir/particletype.cpp.o CMakeFiles/nblib.dir/simulationstate.cpp.o CMakeFiles/nblib.dir/topologyhelpers.cpp.o CMakeFiles/nblib.dir/topology.cpp.o CMakeFiles/nblib.dir/tpr.cpp.o CMakeFiles/nblib.dir/virials.cpp.o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o CMakeFiles/nblib.dir/util/setup.cpp.o -lm ../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/cmake -E cmake_symlink_library ../../lib/libnblib_gmx.so.0.1.0 ../../lib/libnblib_gmx.so.0 ../../lib/libnblib_gmx.so make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/methane-water-integration.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/argon-forces-integration.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/mpi/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [100%] Built target argon-forces-integration cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/methane-water-integration.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/methane-water-integration.dir/link.d "CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o" -o ../../../bin/methane-water-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/mpi/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [100%] Built target methane-water-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -j42 -C build/mpi-dp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/mpi-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/mpi-dp/CMakeFiles /build/reproducible-path/gromacs-2025.1/build/mpi-dp//CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parser.cpp /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/scanner.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_array.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/errhandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_float.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/tmpi_malloc.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/lmfit/lmmin.cpp /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwlzh.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_stdio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/atomic.cpp /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwt.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/coder.c /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/lock.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/pthreads.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/dict.c /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/fixpoint.c make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvar.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/eigensolver.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvar_neuralnetworkcompute.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractoption.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/huffman.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/gmx_arpack.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/energyterm.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvaratoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractsection.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/huffmem.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/matrix.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/mdrun.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/basicoptions.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/gmx.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/lz77.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/nonbonded_bench.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/behaviorcollection.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/merge_sort.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/sparsematrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/mtf.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abmd.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoption.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 0%] Built target release-version-info cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/legacymodules.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoptionmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/options.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsassigner.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/rle.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_alb.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/tng_compress.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram_reweight_amd.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsection.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/vals16.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsvisitor.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/timeunitmanager.cpp [ 0%] Built target internal_rpc_xdr cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/warnmalloc.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/treesupport.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_meta.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_opes.cpp [ 0%] Built target thread_mpi cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_restraint.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/widemuldiv.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_alchlambda.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/xtc2.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/xtc3.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/tng_io.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/md5.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_angles.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_apath.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_combination.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_distances.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_gpath.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_protein.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 0%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_rotations.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_torchann.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_volmaps.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvardeps.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvargrid.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 0%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarparams.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarparse.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy.cpp [ 0%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_io.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_replicas.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_system.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 0%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_tcl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_volmaps.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvars_memstream.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript_commands.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript_commands_bias.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript_commands_colvar.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvartypes.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/nr_jacobi.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 0%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/output.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/transformationcoordinate.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 0%] Built target scanner make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 0%] Built target tng_io_obj make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 0%] Built target options make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 0%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidesimulationworkload.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/findallgputasks.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/checkpointhelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/reportgpuusage.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/resourcedivision.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -MF CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/compositesimulatorelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/taskassignment.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -MF CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o.d -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/computeglobalselement.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/constraintelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -MF CMakeFiles/modularsimulator.dir/domdechelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/domdechelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/energydata.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/expandedensembleelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/forceelement.cpp.o -MF CMakeFiles/modularsimulator.dir/forceelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/forceelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -MF CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o.d -o CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/modularsimulator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/mttk.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/nosehooverchains.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -MF CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/pullelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -MF CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/referencetemperaturemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/signallers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/simulatoralgorithm.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -MF CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o.d -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/statepropagatordata.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/topologyholder.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/trajectoryelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 4%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 4%] Built target taskassignment make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 6%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.1/build/mpi-dp/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/baseversion-gen.cpp.cmakein -D VERSION_OUT=utility/baseversion-gen.cpp -D GMX_SOURCE_DOI= -D GMX_RELEASE_HASH= -D GMX_SOURCE_HASH= -P /build/reproducible-path/gromacs-2025.1/cmake/gmxConfigureVersionInfo.cmake cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/cmake -E touch utility/baseversion-gen.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/alignedallocator.cpp.o -MF CMakeFiles/libgromacs.dir/utility/alignedallocator.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/alignedallocator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/any.cpp.o -MF CMakeFiles/libgromacs.dir/utility/any.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/any.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/any.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/basenetwork.cpp.o -MF CMakeFiles/libgromacs.dir/utility/basenetwork.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/basenetwork.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/basenetwork.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/baseversion.cpp.o -MF CMakeFiles/libgromacs.dir/utility/baseversion.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/baseversion.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/baseversion.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/binaryinformation.cpp.o -MF CMakeFiles/libgromacs.dir/utility/binaryinformation.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/binaryinformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/binaryinformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/booltype.cpp.o -MF CMakeFiles/libgromacs.dir/utility/booltype.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/booltype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/booltype.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/compare.cpp.o -MF CMakeFiles/libgromacs.dir/utility/compare.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/compare.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/compare.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/coolstuff.cpp.o -MF CMakeFiles/libgromacs.dir/utility/coolstuff.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/coolstuff.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/coolstuff.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/cstringutil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/cstringutil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/cstringutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/datafilefinder.cpp.o -MF CMakeFiles/libgromacs.dir/utility/datafilefinder.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/datafilefinder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/datafilefinder.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o -MF CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/directoryenumerator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -MF CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/errorcodes.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -MF CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/errorformat.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -MF CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/exceptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/fatalerror.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/fileredirector.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -MF CMakeFiles/libgromacs.dir/utility/filestream.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/filestream.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/futil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/futil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/futil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/futil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/gmxassert.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/gmxomp.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/hip_version_information.cpp.o -MF CMakeFiles/libgromacs.dir/utility/hip_version_information.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/hip_version_information.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/hip_version_information.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/ikeyvaluetreeerror.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/init.cpp.o -MF CMakeFiles/libgromacs.dir/utility/init.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/init.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/inmemoryserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/int64_to_int.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/keyvaluetree.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/keyvaluetreemdpwriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/keyvaluetreeserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/keyvaluetreetransform.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/logger.cpp.o -MF CMakeFiles/libgromacs.dir/utility/logger.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/logger.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/logger.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -MF CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/loggerbuilder.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o -MF CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/message_string_collector.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/mpiinfo.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o -MF CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/niceheader.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/path.cpp.o -MF CMakeFiles/libgromacs.dir/utility/path.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/path.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/path.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/physicalnodecommunicator.cpp.o -MF CMakeFiles/libgromacs.dir/utility/physicalnodecommunicator.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/physicalnodecommunicator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/pleasecite.cpp.o -MF CMakeFiles/libgromacs.dir/utility/pleasecite.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/pleasecite.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/pleasecite.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o -MF CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/programcontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/smalloc.cpp.o -MF CMakeFiles/libgromacs.dir/utility/smalloc.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/smalloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/smalloc.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o -MF CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/strconvert.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/strdb.cpp.o -MF CMakeFiles/libgromacs.dir/utility/strdb.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/strdb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/strdb.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/stringstream.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/stringutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/sycl_version_information.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/sysinfo.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textreader.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/textreader.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/textwriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -MF CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/txtdump.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/atomdata.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/atomdata.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/atomdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_setup.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_setup.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/benchmark/bench_setup.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_system.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_system.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_system.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/benchmark/bench_system.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/exclusionchecker.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/exclusionchecker.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/exclusionchecker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/exclusionchecker.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/freeenergydispatch.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/freeenergydispatch.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/freeenergydispatch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/freeenergydispatch.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/grid.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/grid.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/grid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/grid.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/gridset.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/gridset.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/gridset.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gridset.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernel_common.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernel_common.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernel_common.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernel_common.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kerneldispatch.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kerneldispatch.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kerneldispatch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kerneldispatch.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_gpu_ref.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_gpu_ref.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_gpu_ref.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_1x1.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_1x1.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_1x1.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_4x4.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_4x4.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_4x4.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_prune.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_prune.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_prune.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_prune.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/nbnxm.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/nbnxm.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/nbnxm_geometry.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/nbnxm_geometry.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm_geometry.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_geometry.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/nbnxm_setup.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/nbnxm_setup.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm_setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_setup.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlist.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlist.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlist_simd_kernel.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlist_simd_kernel.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlist_simd_kernel.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlist_tuning.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlist_tuning.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlist_tuning.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_tuning.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlistparams.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlistparams.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlistparams.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlistparams.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlistset.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlistset.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlistset.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlistset.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlistwork.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlistwork.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlistwork.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlistwork.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairsearch.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairsearch.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairsearch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairsearch.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/prunekerneldispatch.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/prunekerneldispatch.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/prunekerneldispatch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/prunekerneldispatch.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/simd_energy_accumulator.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/simd_energy_accumulator.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/simd_energy_accumulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_energy_accumulator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/simd_prune_kernel.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/simd_prune_kernel.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/simd_prune_kernel.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_prune_kernel.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinehelpcontext.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinehelpcontext.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinehelpcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinehelpcontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinehelpmodule.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinehelpmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinehelpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinehelpwriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlineinit.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlineinit.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlineinit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlineinit.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinemodule.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinemodule.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinemodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinemodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinemodulemanager.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinemodulemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlineoptionsmodule.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlineoptionsmodule.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlineoptionsmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlineoptionsmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlineparser.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlineparser.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlineparser.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlineprogramcontext.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlineprogramcontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/filenm.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/filenm.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/filenm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/filenm.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/pargs.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/pargs.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/pargs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/pargs.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/shellcompletions.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/shellcompletions.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/shellcompletions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/shellcompletions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/viewit.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/viewit.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/viewit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/viewit.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/atomdistribution.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/atomdistribution.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/atomdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/atomdistribution.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/box.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/box.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/box.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/box.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/cellsizes.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/cellsizes.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/cellsizes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/cellsizes.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/collect.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/collect.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/collect.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/collect.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/computemultibodycutoffs.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/computemultibodycutoffs.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/computemultibodycutoffs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/computemultibodycutoffs.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/distribute.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/distribute.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/distribute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/distribute.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/dlb.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/dlb.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/dlb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/dlb.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/dlbtiming.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/dlbtiming.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/dlbtiming.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/dlbtiming.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domainpaircomm.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domainpaircomm.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domainpaircomm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domainpaircomm.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_constraints.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_constraints.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_constraints.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_network.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_network.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_network.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_network.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_setup.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_setup.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_setup.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_specatomcomm.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_specatomcomm.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_specatomcomm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_specatomcomm.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_vsite.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_vsite.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_vsite.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_vsite.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_zones.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_zones.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_zones.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_zones.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/dump.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/dump.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/dump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/dump.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/ga2la.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/ga2la.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/ga2la.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/ga2la.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/gpuhaloexchange_impl.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/gpuhaloexchange_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/gpuhaloexchange_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/gpuhaloexchange_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/haloexchange.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/haloexchange.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/haloexchange.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/haloexchange.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/haloexchangesetup.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/haloexchangesetup.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/haloexchangesetup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/haloexchangesetup.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localatomset.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localatomset.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localatomset.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localatomset.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localatomsetdata.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localatomsetdata.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localatomsetdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localatomsetdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localatomsetmanager.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localatomsetmanager.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localatomsetmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localtopology.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localtopology.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localtopology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localtopology.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localtopologychecker.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localtopologychecker.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localtopologychecker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localtopologychecker.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/makebondedlinks.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/makebondedlinks.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/makebondedlinks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/makebondedlinks.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/mdsetup.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/mdsetup.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/mdsetup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/mdsetup.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/nsgrid.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/nsgrid.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/nsgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/nsgrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/partition.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/partition.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/partition.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/partition.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/redistribute.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/redistribute.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/redistribute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/redistribute.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/reversetopology.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/reversetopology.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/reversetopology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/reversetopology.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/utility.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/utility.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/utility.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/utility.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/3dtransforms.cpp.o -MF CMakeFiles/libgromacs.dir/math/3dtransforms.cpp.o.d -o CMakeFiles/libgromacs.dir/math/3dtransforms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/3dtransforms.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/coordinatetransformation.cpp.o -MF CMakeFiles/libgromacs.dir/math/coordinatetransformation.cpp.o.d -o CMakeFiles/libgromacs.dir/math/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/coordinatetransformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/densityfit.cpp.o -MF CMakeFiles/libgromacs.dir/math/densityfit.cpp.o.d -o CMakeFiles/libgromacs.dir/math/densityfit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/densityfit.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/densityfittingforce.cpp.o -MF CMakeFiles/libgromacs.dir/math/densityfittingforce.cpp.o.d -o CMakeFiles/libgromacs.dir/math/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/densityfittingforce.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/do_fit.cpp.o -MF CMakeFiles/libgromacs.dir/math/do_fit.cpp.o.d -o CMakeFiles/libgromacs.dir/math/do_fit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/do_fit.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/exponentialmovingaverage.cpp.o -MF CMakeFiles/libgromacs.dir/math/exponentialmovingaverage.cpp.o.d -o CMakeFiles/libgromacs.dir/math/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/exponentialmovingaverage.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/functions.cpp.o -MF CMakeFiles/libgromacs.dir/math/functions.cpp.o.d -o CMakeFiles/libgromacs.dir/math/functions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/functions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/gausstransform.cpp.o -MF CMakeFiles/libgromacs.dir/math/gausstransform.cpp.o.d -o CMakeFiles/libgromacs.dir/math/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/gausstransform.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/invertmatrix.cpp.o -MF CMakeFiles/libgromacs.dir/math/invertmatrix.cpp.o.d -o CMakeFiles/libgromacs.dir/math/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/invertmatrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/matrix.cpp.o -MF CMakeFiles/libgromacs.dir/math/matrix.cpp.o.d -o CMakeFiles/libgromacs.dir/math/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/matrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/neldermead.cpp.o -MF CMakeFiles/libgromacs.dir/math/neldermead.cpp.o.d -o CMakeFiles/libgromacs.dir/math/neldermead.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/neldermead.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/nrjac.cpp.o -MF CMakeFiles/libgromacs.dir/math/nrjac.cpp.o.d -o CMakeFiles/libgromacs.dir/math/nrjac.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/nrjac.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/optimization.cpp.o -MF CMakeFiles/libgromacs.dir/math/optimization.cpp.o.d -o CMakeFiles/libgromacs.dir/math/optimization.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/optimization.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/utilities.cpp.o -MF CMakeFiles/libgromacs.dir/math/utilities.cpp.o.d -o CMakeFiles/libgromacs.dir/math/utilities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/utilities.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/veccompare.cpp.o -MF CMakeFiles/libgromacs.dir/math/veccompare.cpp.o.d -o CMakeFiles/libgromacs.dir/math/veccompare.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/veccompare.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/vecdump.cpp.o -MF CMakeFiles/libgromacs.dir/math/vecdump.cpp.o.d -o CMakeFiles/libgromacs.dir/math/vecdump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/vecdump.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/awh_history.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/awh_history.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/awh_history.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/awh_history.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/checkpointdata.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/checkpointdata.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/commrec.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/commrec.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/commrec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/commrec.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/df_history.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/df_history.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/df_history.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/df_history.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/energyhistory.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/energyhistory.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/energyhistory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/energyhistory.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/forcebuffers.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/forcebuffers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/forcebuffers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/group.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/group.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/group.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/group.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/iforceprovider.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/iforceprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/iforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/iforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/inputrec.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/inputrec.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/inputrec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/inputrec.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/interaction_const.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/interaction_const.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/interaction_const.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/interaction_const.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/md_enums.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/md_enums.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/md_enums.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/md_enums.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/multipletimestepping.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/multipletimestepping.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/multipletimestepping.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/observableshistory.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/observableshistory.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/observableshistory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/observableshistory.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/observablesreducer.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/observablesreducer.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/observablesreducer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/observablesreducer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/state.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/state.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/state.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/state.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/threaded_force_buffer.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/threaded_force_buffer.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/threaded_force_buffer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/threaded_force_buffer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/helpformat.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/helpformat.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/helpformat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/helpformat.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/helpmanager.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/helpmanager.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/helpmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/helptopic.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/helptopic.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/helptopic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/helptopic.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/helpwritercontext.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/helpwritercontext.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/helpwritercontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/rstparser.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/rstparser.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/rstparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/rstparser.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/boxutilities.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/boxutilities.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/boxutilities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/boxutilities.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/com.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/com.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/com.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/com.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/mshift.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/mshift.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/mshift.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/pbc.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/pbc.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/pbc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbc.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/pbc_simd.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/pbc_simd.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/pbc_simd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbc_simd.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/pbcenums.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/pbcenums.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbcenums.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/pbcmethods.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/pbcmethods.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/pbcmethods.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbcmethods.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/rmpbc.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/rmpbc.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/rmpbc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/rmpbc.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/random/seed.cpp.o -MF CMakeFiles/libgromacs.dir/random/seed.cpp.o.d -o CMakeFiles/libgromacs.dir/random/seed.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/seed.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/random/tabulatednormaldistribution.cpp.o -MF CMakeFiles/libgromacs.dir/random/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/libgromacs.dir/random/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tabulatednormaldistribution.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/restraint/manager.cpp.o -MF CMakeFiles/libgromacs.dir/restraint/manager.cpp.o.d -o CMakeFiles/libgromacs.dir/restraint/manager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/manager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/restraint/restraintmdmodule.cpp.o -MF CMakeFiles/libgromacs.dir/restraint/restraintmdmodule.cpp.o.d -o CMakeFiles/libgromacs.dir/restraint/restraintmdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/restraintmdmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tables/cubicsplinetable.cpp.o -MF CMakeFiles/libgromacs.dir/tables/cubicsplinetable.cpp.o.d -o CMakeFiles/libgromacs.dir/tables/cubicsplinetable.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/cubicsplinetable.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tables/forcetable.cpp.o -MF CMakeFiles/libgromacs.dir/tables/forcetable.cpp.o.d -o CMakeFiles/libgromacs.dir/tables/forcetable.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/forcetable.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tables/quadraticsplinetable.cpp.o -MF CMakeFiles/libgromacs.dir/tables/quadraticsplinetable.cpp.o.d -o CMakeFiles/libgromacs.dir/tables/quadraticsplinetable.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/quadraticsplinetable.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tables/splineutil.cpp.o -MF CMakeFiles/libgromacs.dir/tables/splineutil.cpp.o.d -o CMakeFiles/libgromacs.dir/tables/splineutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/splineutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/timing/cyclecounter.cpp.o -MF CMakeFiles/libgromacs.dir/timing/cyclecounter.cpp.o.d -o CMakeFiles/libgromacs.dir/timing/cyclecounter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/cyclecounter.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/timing/wallcycle.cpp.o -MF CMakeFiles/libgromacs.dir/timing/wallcycle.cpp.o.d -o CMakeFiles/libgromacs.dir/timing/wallcycle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/wallcycle.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/timing/walltime_accounting.cpp.o -MF CMakeFiles/libgromacs.dir/timing/walltime_accounting.cpp.o.d -o CMakeFiles/libgromacs.dir/timing/walltime_accounting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/walltime_accounting.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/atomprop.cpp.o -MF CMakeFiles/libgromacs.dir/topology/atomprop.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/atomprop.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/atomprop.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/atoms.cpp.o -MF CMakeFiles/libgromacs.dir/topology/atoms.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/atoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/atoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/atomsbuilder.cpp.o -MF CMakeFiles/libgromacs.dir/topology/atomsbuilder.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/atomsbuilder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/atomsbuilder.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/block.cpp.o -MF CMakeFiles/libgromacs.dir/topology/block.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/block.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/block.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/exclusionblocks.cpp.o -MF CMakeFiles/libgromacs.dir/topology/exclusionblocks.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/exclusionblocks.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/forcefieldparameters.cpp.o -MF CMakeFiles/libgromacs.dir/topology/forcefieldparameters.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/forcefieldparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/forcefieldparameters.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/idef.cpp.o -MF CMakeFiles/libgromacs.dir/topology/idef.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/idef.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/idef.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/ifunc.cpp.o -MF CMakeFiles/libgromacs.dir/topology/ifunc.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/ifunc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/index.cpp.o -MF CMakeFiles/libgromacs.dir/topology/index.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/index.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/index.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/invblock.cpp.o -MF CMakeFiles/libgromacs.dir/topology/invblock.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/invblock.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/invblock.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/mtop_atomloops.cpp.o -MF CMakeFiles/libgromacs.dir/topology/mtop_atomloops.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/mtop_atomloops.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/mtop_atomloops.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/mtop_util.cpp.o -MF CMakeFiles/libgromacs.dir/topology/mtop_util.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/mtop_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/mtop_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/residuetypes.cpp.o -MF CMakeFiles/libgromacs.dir/topology/residuetypes.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/residuetypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/residuetypes.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/symtab.cpp.o -MF CMakeFiles/libgromacs.dir/topology/symtab.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/symtab.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/symtab.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/topology.cpp.o -MF CMakeFiles/libgromacs.dir/topology/topology.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/topology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/topology.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/topsort.cpp.o -MF CMakeFiles/libgromacs.dir/topology/topsort.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/topsort.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/topsort.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectory/energyframe.cpp.o -MF CMakeFiles/libgromacs.dir/trajectory/energyframe.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectory/energyframe.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectory/energyframe.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectory/trajectoryframe.cpp.o -MF CMakeFiles/libgromacs.dir/trajectory/trajectoryframe.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectory/trajectoryframe.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectory/trajectoryframe.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/swap/swapcoords.cpp.o -MF CMakeFiles/libgromacs.dir/swap/swapcoords.cpp.o.d -o CMakeFiles/libgromacs.dir/swap/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/swap/swapcoords.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/essentialdynamics/edsam.cpp.o -MF CMakeFiles/libgromacs.dir/essentialdynamics/edsam.cpp.o.d -o CMakeFiles/libgromacs.dir/essentialdynamics/edsam.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/essentialdynamics/edsam.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/imd/imd.cpp.o -MF CMakeFiles/libgromacs.dir/imd/imd.cpp.o.d -o CMakeFiles/libgromacs.dir/imd/imd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/imd/imd.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/imd/imdsocket.cpp.o -MF CMakeFiles/libgromacs.dir/imd/imdsocket.cpp.o.d -o CMakeFiles/libgromacs.dir/imd/imdsocket.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/imd/imdsocket.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mimic/communicator_stub.cpp.o -MF CMakeFiles/libgromacs.dir/mimic/communicator_stub.cpp.o.d -o CMakeFiles/libgromacs.dir/mimic/communicator_stub.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mimic/communicator_stub.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mimic/utilities.cpp.o -MF CMakeFiles/libgromacs.dir/mimic/utilities.cpp.o.d -o CMakeFiles/libgromacs.dir/mimic/utilities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mimic/utilities.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/anadih.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/anadih.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/anadih.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/anadih.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/angle_correction.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/angle_correction.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/angle_correction.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/angle_correction.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/binsearch.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/binsearch.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/binsearch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/binsearch.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/cluster_methods.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/cluster_methods.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/cluster_methods.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/cluster_methods.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/cmat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/cmat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/cmat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/cmat.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/dens_filter.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/dens_filter.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/dens_filter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/dens_filter.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/dlist.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/dlist.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/dlist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/dlist.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/eigio.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/eigio.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/eigio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/eigio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/fitahx.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/fitahx.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/fitahx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/fitahx.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_anaeig.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_anaeig.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_anaeig.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_anaeig.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_analyze.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_analyze.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_analyze.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_analyze.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_angle.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_angle.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_angle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_angle.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_awh.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_awh.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_awh.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_awh.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_bar.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_bar.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_bar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_bar.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_bundle.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_bundle.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_bundle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_bundle.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_chi.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_chi.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_chi.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_cluster.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_cluster.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_cluster.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_cluster.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_clustsize.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_clustsize.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_clustsize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_clustsize.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_confrms.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_confrms.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_confrms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_confrms.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_covar.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_current.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_density.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_densmap.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_densorder.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_densorder.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_densorder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_densorder.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dielectric.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_dielectric.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_dielectric.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_dielectric.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dipoles.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_dipoles.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_dipoles.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_dipoles.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_disre.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_disre.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_disre.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_disre.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dos.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_dos.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_dos.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_dos.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dyecoupl.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_dyecoupl.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_dyecoupl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_dyecoupl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_enemat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_enemat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_enemat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_enemat.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_energy.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_energy.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_energy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_energy.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_filter.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_filter.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_filter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_filter.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_gyrate.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_gyrate.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_gyrate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_h2order.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_h2order.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_h2order.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_h2order.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_hbond.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_hbond.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_hbond.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_hbond.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_helix.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_helix.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_helix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_helix.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_helixorient.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_helixorient.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_helixorient.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_helixorient.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_hydorder.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_hydorder.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_hydorder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_hydorder.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_lie.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_lie.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_lie.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_lie.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_make_edi.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_make_edi.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_make_edi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_make_edi.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_mdmat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_mdmat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_mdmat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_mdmat.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_mindist.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_mindist.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_mindist.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmeig.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmeig.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmeig.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_nmeig.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmens.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmens.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmens.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_nmens.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmr.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmr.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_nmr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmtraj.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmtraj.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmtraj.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_nmtraj.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_order.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_order.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_order.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_order.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_polystat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_polystat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_polystat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_polystat.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_potential.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_potential.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_potential.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_potential.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_principal.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_principal.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_principal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_principal.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rama.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rama.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rama.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rama.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rms.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rms.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rms.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rmsdist.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rmsdist.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rmsdist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rmsdist.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rmsf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rmsf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rmsf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rmsf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rotacf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rotacf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rotacf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rotacf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rotmat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rotmat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rotmat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rotmat.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_saltbr.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_saltbr.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_saltbr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_saltbr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_sans.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_sans.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_sans.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_sans.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_saxs.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_saxs.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_saxs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_saxs.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_sham.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_sham.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_sham.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_sham.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_sigeps.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_sigeps.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_sigeps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_sigeps.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_sorient.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_sorient.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_sorient.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_sorient.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_spatial.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_spatial.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_spatial.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_spatial.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_spol.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_spol.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_spol.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_spol.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_tcaf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_tcaf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_tcaf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_tcaf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_traj.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_traj.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_traj.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_trjorder.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_trjorder.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_trjorder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_trjorder.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_vanhove.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_vanhove.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_vanhove.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_vanhove.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_velacc.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_velacc.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_velacc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_velacc.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_wham.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_wham.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_wham.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_wheel.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_wheel.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_wheel.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wheel.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_xpm2ps.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_xpm2ps.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_xpm2ps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_xpm2ps.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/hxprops.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/hxprops.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/hxprops.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/hxprops.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/nrama.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/nrama.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/nrama.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/nrama.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/nsfactor.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/nsfactor.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/nsfactor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/nsfactor.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/powerspect.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/powerspect.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/powerspect.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/powerspect.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/pp2shift.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/pp2shift.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/pp2shift.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/pp2shift.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/princ.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/princ.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/princ.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/princ.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/sfactor.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/sfactor.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/sfactor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/sfactor.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/thermochemistry.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/thermochemistry.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/thermochemistry.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/thermochemistry.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/add_par.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/add_par.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/add_par.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/add_par.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/calch.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/calch.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/calch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/calch.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/convparm.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/convparm.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/convparm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/convparm.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/editconf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/editconf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/editconf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/fflibutil.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/fflibutil.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/fflibutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/fflibutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gen_ad.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gen_ad.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gen_ad.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gen_ad.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gen_maxwell_velocities.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gen_maxwell_velocities.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gen_vsite.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gen_vsite.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gen_vsite.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gen_vsite.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/genconf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/genconf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/genconf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/genconf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/genhydro.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/genhydro.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/genhydro.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/genhydro.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/genion.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/genion.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/genion.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/genion.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/genrestr.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/genrestr.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/genrestr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/genrestr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gmxcpp.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gmxcpp.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gmxcpp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gmxcpp.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_atomtype.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_atomtype.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gpp_atomtype.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_bond_atomtype.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gpp_bond_atomtype.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_nextnb.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_nextnb.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_nextnb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gpp_nextnb.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/grompp.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/grompp.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/grompp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/grompp.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/h_db.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/h_db.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/h_db.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/h_db.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/hackblock.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/hackblock.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/hackblock.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/hackblock.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/hizzie.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/hizzie.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/hizzie.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/hizzie.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/insert_molecules.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/insert_molecules.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/insert_molecules.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/makeexclusiondistances.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/makeexclusiondistances.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/makeexclusiondistances.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/makeexclusiondistances.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/massrepartitioning.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/massrepartitioning.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/massrepartitioning.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/nm2type.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/nm2type.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/nm2type.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/nm2type.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2gmx.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2gmx.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2top.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2top.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2top.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2top.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/pgutil.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/pgutil.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/pgutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pgutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/readir.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/readir.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/readir.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/readir.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/readpull.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/readpull.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/readpull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/readpull.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/readrot.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/readrot.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/readrot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/readrot.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/resall.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/resall.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/resall.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/resall.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/solvate.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/solvate.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/solvate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/solvate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/specbond.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/specbond.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/specbond.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/specbond.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/ter_db.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/ter_db.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/ter_db.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/ter_db.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/tomorse.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/tomorse.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/tomorse.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tomorse.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/topdirs.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/topdirs.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/topdirs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/topdirs.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/topio.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/topio.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/topio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/topio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/toppush.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/toppush.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/toppush.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/toppush.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/topshake.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/topshake.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/topshake.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/topshake.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/toputil.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/toputil.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/toputil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/toputil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/vsite_parm.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/vsite_parm.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/vsite_parm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/vsite_parm.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/x2top.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/x2top.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/x2top.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/x2top.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/xlate.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/xlate.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/xlate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/xlate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/autocorr.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/autocorr.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/autocorr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/autocorr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/crosscorr.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/crosscorr.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/crosscorr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/crosscorr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/expfit.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/expfit.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/expfit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/expfit.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/gmx_lmcurve.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/gmx_lmcurve.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/gmx_lmcurve.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/gmx_lmcurve.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/integrate.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/integrate.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/integrate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/integrate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/manyautocorrelation.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/manyautocorrelation.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/manyautocorrelation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/manyautocorrelation.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/polynomials.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/polynomials.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/polynomials.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/polynomials.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/statistics/statistics.cpp.o -MF CMakeFiles/libgromacs.dir/statistics/statistics.cpp.o.d -o CMakeFiles/libgromacs.dir/statistics/statistics.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/statistics/statistics.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/abstractdata.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/abstractdata.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/abstractdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/abstractdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/analysisdata.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/analysisdata.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/analysisdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/arraydata.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/arraydata.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/arraydata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/arraydata.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/dataframe.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/dataframe.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/dataframe.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/dataframe.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/datamodule.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/datamodule.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/datamodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/datamodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/datamodulemanager.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/datamodulemanager.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/datamodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/datamodulemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/dataproxy.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/dataproxy.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/dataproxy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/dataproxy.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/datastorage.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/datastorage.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/datastorage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/datastorage.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/average.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/average.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/average.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/average.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/displacement.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/displacement.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/displacement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/displacement.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/frameaverager.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/frameaverager.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/frameaverager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/frameaverager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/histogram.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/histogram.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/histogram.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/lifetime.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/lifetime.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/lifetime.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/plot.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/plot.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/plot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/plot.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/coordinatefile.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/coordinatefile.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/coordinatefile.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/coordinatefile.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/frameconverters/register.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/frameconverters/register.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/frameconverters/register.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/frameconverters/register.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadaptercontainer.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadaptercontainer.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadaptercontainer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/outputselector.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/outputselector.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/outputselector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/outputselector.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setatoms.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setatoms.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setatoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setatoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setforces.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setforces.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setforces.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setforces.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setprecision.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setprecision.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setprecision.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setprecision.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setstarttime.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setstarttime.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setstarttime.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/settimestep.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/settimestep.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/settimestep.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/settimestep.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setvelocities.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setvelocities.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setvelocities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setvelocities.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/requirements.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/requirements.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/requirements.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/analysismodule.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/analysismodule.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/analysismodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/analysismodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/analysissettings.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/analysissettings.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/analysissettings.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/analysissettings.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/cmdlinerunner.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/cmdlinerunner.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/cmdlinerunner.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/angle.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/angle.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/angle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/angle.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/convert_trj.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/convert_trj.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/convert_trj.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/distance.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/distance.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/distance.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/distance.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/dssp.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/dssp.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/dssp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/dssp.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/extract_cluster.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/extract_cluster.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/extract_cluster.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/freevolume.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/freevolume.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/freevolume.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/freevolume.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/gyrate.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/gyrate.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/gyrate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/hbond.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/hbond.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/hbond.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/hbond.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/isotope.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/isotope.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/isotope.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/isotope.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/msd.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/msd.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/msd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/msd.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/pairdist.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/pairdist.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/pairdist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/pairdist.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/rdf.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/rdf.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/rdf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/rdf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/sasa.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/sasa.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/sasa.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/sasa.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-sans.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-sans.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-sans.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scattering-debye-sans.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-saxs.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-saxs.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-saxs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scattering-debye-saxs.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scattering-debye.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scattering.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scatteringfactors.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scatteringfactors.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scatteringfactors.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scatteringfactors.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/select.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/select.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/select.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/select.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/surfacearea.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/surfacearea.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/surfacearea.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/surfacearea.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/trajectory.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/trajectory.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/trajectory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/trajectory.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/runnercommon.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/runnercommon.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/runnercommon.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/runnercommon.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/topologyinformation.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/topologyinformation.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/topologyinformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/check.cpp.o -MF CMakeFiles/libgromacs.dir/tools/check.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/check.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/check.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/convert_tpr.cpp.o -MF CMakeFiles/libgromacs.dir/tools/convert_tpr.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/convert_tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/convert_tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/dump.cpp.o -MF CMakeFiles/libgromacs.dir/tools/dump.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/dump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/dump.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/eneconv.cpp.o -MF CMakeFiles/libgromacs.dir/tools/eneconv.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/eneconv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/eneconv.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/make_ndx.cpp.o -MF CMakeFiles/libgromacs.dir/tools/make_ndx.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/make_ndx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/make_ndx.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/mk_angndx.cpp.o -MF CMakeFiles/libgromacs.dir/tools/mk_angndx.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/mk_angndx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/mk_angndx.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/pme_error.cpp.o -MF CMakeFiles/libgromacs.dir/tools/pme_error.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/pme_error.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/pme_error.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/report_methods.cpp.o -MF CMakeFiles/libgromacs.dir/tools/report_methods.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/report_methods.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/report_methods.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/trjcat.cpp.o -MF CMakeFiles/libgromacs.dir/tools/trjcat.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/trjcat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/trjcat.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/trjconv.cpp.o -MF CMakeFiles/libgromacs.dir/tools/trjconv.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/trjconv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/trjconv.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/tune_pme.cpp.o -MF CMakeFiles/libgromacs.dir/tools/tune_pme.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/tune_pme.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tune_pme.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/conformation_utilities.cpp.o -MF CMakeFiles/libgromacs.dir/gmxlib/conformation_utilities.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxlib/conformation_utilities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/conformation_utilities.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/network.cpp.o -MF CMakeFiles/libgromacs.dir/gmxlib/network.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxlib/network.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/network.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nrnb.cpp.o -MF CMakeFiles/libgromacs.dir/gmxlib/nrnb.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxlib/nrnb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nrnb.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_free_energy.cpp.o -MF CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_free_energy.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/boxdeformation.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/boxdeformation.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/boxdeformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/broadcaststructs.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/broadcaststructs.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/broadcaststructs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/broadcaststructs.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/calc_verletbuf.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/calc_verletbuf.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/calc_verletbuf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/calcmu.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/calcmu.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/calcmu.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/calcmu.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/calcvir.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/calcvir.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/calcvir.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/calcvir.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/checkpointhandler.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/checkpointhandler.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/checkpointhandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/checkpointhandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/compute_io.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/compute_io.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/compute_io.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/compute_io.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/constr.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/constr.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/constr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/constr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/constraint_gpu_helpers.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/constraint_gpu_helpers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/constraint_gpu_helpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/constraint_gpu_helpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/constraintrange.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/constraintrange.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/constraintrange.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/constraintrange.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/coupling.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/coupling.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/coupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/coupling.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/dispersioncorrection.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/dispersioncorrection.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/dispersioncorrection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/dispersioncorrection.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/ebin.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/ebin.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/ebin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/ebin.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/enerdata_utils.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/enerdata_utils.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/enerdata_utils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/enerdata_utils.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/energydrifttracker.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/energydrifttracker.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energydrifttracker.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/energyoutput.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/energyoutput.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energyoutput.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/expanded.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/expanded.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/expanded.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/expanded.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/expanded_internal.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/expanded_internal.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/expanded_internal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/expanded_internal.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/force.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/force.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/force.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/force.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/forcerec.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/forcerec.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/forcerec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/forcerec.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/freeenergyparameters.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/freeenergyparameters.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/freeenergyparameters.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/gmx_omp_nthreads.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/gmx_omp_nthreads.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/gmx_omp_nthreads.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/gmx_omp_nthreads.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/gpuforcereduction_impl_stubs.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/gpuforcereduction_impl_stubs.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/gpuforcereduction_impl_stubs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/gpuforcereduction_impl_stubs.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/groupcoord.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/groupcoord.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/groupcoord.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/groupcoord.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/lincs.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/lincs.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/lincs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/lincs.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/md_support.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/md_support.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/md_support.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/md_support.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/mdatoms.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/mdatoms.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/mdatoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/mdatoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/mdebin_bar.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/mdebin_bar.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/mdebin_bar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/mdebin_bar.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/mdgraph_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/mdgraph_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/mdgraph_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/mdgraph_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/mdoutf.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/mdoutf.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/mdoutf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/mdoutf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/membed.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/membed.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/membed.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/membed.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/perf_est.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/perf_est.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/perf_est.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/perf_est.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/rbin.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/rbin.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/rbin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/rbin.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/resethandler.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/resethandler.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/resethandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/resethandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/rf_util.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/rf_util.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/rf_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/rf_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/settle.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/settle.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/settle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/settle.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/shake.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/shake.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/shake.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/shake.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/sighandler.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/sighandler.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/sighandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sighandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/sim_util.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/sim_util.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/sim_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/simulationsignal.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/simulationsignal.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/simulationsignal.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/splitter.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/splitter.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/splitter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/splitter.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/stat.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/stat.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/stat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/stat.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/stophandler.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/stophandler.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/stophandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/stophandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/tgroup.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/tgroup.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/tgroup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tgroup.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/trajectory_writing.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/trajectory_writing.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/trajectory_writing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/trajectory_writing.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/update.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/update.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/update.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/update_constrain_gpu_impl_stubs.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/update_constrain_gpu_impl_stubs.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/update_constrain_gpu_impl_stubs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update_constrain_gpu_impl_stubs.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/update_vv.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/update_vv.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/update_vv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update_vv.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/updategroups.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/updategroups.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/updategroups.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/updategroups.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/updategroupscog.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/updategroupscog.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/updategroupscog.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/vcm.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/vcm.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/vcm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/vcm.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/vsite.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/vsite.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/vsite.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/vsite.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/wall.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/wall.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/wall.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/wall.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/wholemoleculetransform.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/wholemoleculetransform.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/wholemoleculetransform.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/electricfield.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/electricfield.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/electricfield.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/electricfield.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/awh.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/awh.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/awh.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/awh.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/bias.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/bias.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/bias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/bias.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biasgrid.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biasgrid.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasgrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biasparams.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biasparams.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biasparams.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasparams.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biassharing.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biassharing.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biassharing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biassharing.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biasstate.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biasstate.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biasstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biaswriter.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biaswriter.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biaswriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biaswriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/coordstate.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/coordstate.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/coordstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/coordstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/correlationgrid.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/correlationgrid.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/correlationgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/correlationgrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/correlationhistory.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/correlationhistory.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/correlationhistory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/correlationhistory.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/correlationtensor.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/correlationtensor.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/correlationtensor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/correlationtensor.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/histogramsize.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/histogramsize.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/histogramsize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/histogramsize.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/pointstate.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/pointstate.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/pointstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/pointstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/read_params.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/read_params.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/read_params.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/read_params.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfitting.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfitting.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfitting.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingamplitudelookup.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingforceprovider.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingforceprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoutputprovider.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoutputprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoutputprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingoutputprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingparameters.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingparameters.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingparameters.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmminputgenerator.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmminputgenerator.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmminputgenerator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmtopologypreprocessor.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmtopologypreprocessor.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmtopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmmtopologypreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmoptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmmoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmm.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmm.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmm.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmforceprovider_stub.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmforceprovider_stub.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmforceprovider_stub.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmmforceprovider_stub.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsMDModule.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsMDModule.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsMDModule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarsMDModule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsoptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarsoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarspreprocessor.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarspreprocessor.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarspreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarssimulationsparameters.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarssimulationsparameters.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarssimulationsparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarssimulationsparameters.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsforceprovider.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsforceprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarsforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarproxygromacs.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarproxygromacs.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarproxygromacs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarproxygromacs.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedforceprovider.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedforceprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/plumedforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedOptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedOptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/plumedOptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedMDModule.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedMDModule.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedMDModule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/plumedMDModule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotoptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpot.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpot.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpot.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpottopologypreprocessor.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpottopologypreprocessor.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpottopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpottopologypreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotforceprovider_stub.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotforceprovider_stub.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotforceprovider_stub.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotforceprovider_stub.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/bonded.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/bonded.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/bonded.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/bonded.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/disre.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/disre.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/disre.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/disre.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/listed_forces_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/listed_forces_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/listed_forces_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/listed_forces.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/listed_forces.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/listed_forces.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/listed_internal.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/listed_internal.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/listed_internal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_internal.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/manage_threading.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/manage_threading.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/manage_threading.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/manage_threading.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/orires.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/orires.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/orires.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/orires.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/pairs.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/pairs.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/pairs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/pairs.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/position_restraints.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/position_restraints.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/position_restraints.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/restcbt.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/restcbt.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/restcbt.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/restcbt.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/calculate_spline_moduli.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/calculate_spline_moduli.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/calculate_spline_moduli.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/calculate_spline_moduli.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/ewald.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/ewald.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/ewald.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/ewald.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/ewald_utils.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/ewald_utils.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/ewald_utils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/ewald_utils.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/long_range_correction.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/long_range_correction.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/long_range_correction.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/long_range_correction.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_gather.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_gather.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_gather.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gather.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_grid.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_grid.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_grid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_grid.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_load_balancing.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_load_balancing.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_load_balancing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_load_balancing.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_only.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_only.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_only.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_only.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_pp.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_pp.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_pp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_redistribute.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_redistribute.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_redistribute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_redistribute.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_solve.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_solve.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_solve.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_solve.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_spline_work.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_spline_work.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_spline_work.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_spline_work.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_spread.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_spread.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_spread.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_spread.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_gpu_program.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_gpu_program.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_gpu_program.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_pp_comm_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_pp_comm_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_pp_comm_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_comm_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_coordinate_receiver_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_coordinate_receiver_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_coordinate_receiver_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_coordinate_receiver_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_force_sender_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_force_sender_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_force_sender_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_force_sender_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_gpu_program_impl.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_gpu_program_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_gpu_program_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/calcgrid.cpp.o -MF CMakeFiles/libgromacs.dir/fft/calcgrid.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/calcgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/calcgrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/fft.cpp.o -MF CMakeFiles/libgromacs.dir/fft/fft.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/fft.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/fft.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/fft5d.cpp.o -MF CMakeFiles/libgromacs.dir/fft/fft5d.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/fft5d.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/fft5d.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/parallel_3dfft.cpp.o -MF CMakeFiles/libgromacs.dir/fft/parallel_3dfft.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/parallel_3dfft.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/parallel_3dfft.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/fft_fftw3.cpp.o -MF CMakeFiles/libgromacs.dir/fft/fft_fftw3.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/fft_fftw3.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/fft_fftw3.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/clfftinitializer.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/clfftinitializer.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/clfftinitializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/device_stream_manager.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/device_stream_manager.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/device_stream_manager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/device_stream_manager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpu_utils.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/gpueventsynchronizer_helpers.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/gpueventsynchronizer_helpers.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/gpueventsynchronizer_helpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer_helpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/hostallocator.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/hostallocator.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/hostallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hostallocator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/nvshmem_utils.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/nvshmem_utils.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/nvshmem_utils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/nvshmem_utils.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/device_context.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/device_context.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/device_context.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/device_context.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/device_stream.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/device_stream.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/device_stream.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/device_stream.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils_impl.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpu_utils_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/pmalloc.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/pmalloc.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/pmalloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/pmalloc.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/cpuinfo.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/cpuinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/cpuinfo.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/cpuinfo.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/detecthardware.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/detecthardware.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/detecthardware.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/detecthardware.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/device_management_common.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/device_management_common.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/device_management_common.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_management_common.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/hardwaretopology.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/hardwaretopology.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/hardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/hardwaretopology.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/printhardware.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/printhardware.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/printhardware.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/printhardware.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/identifyavx512fmaunits.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/identifyavx512fmaunits.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/identifyavx512fmaunits.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/identifyavx512fmaunits.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/simd_support.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/simd_support.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/simd_support.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/simd_support.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/device_management.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/device_management.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/device_management.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_management.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/legacymdrunoptions.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/legacymdrunoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/legacymdrunoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/legacysimulator.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/legacysimulator.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/legacysimulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacysimulator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/md.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/md.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/md.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/md.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/mdmodules.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/mdmodules.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/mdmodules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/mdmodules.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/membedholder.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/membedholder.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/membedholder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/membedholder.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/mimic.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/mimic.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/mimic.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/minimize.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/minimize.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/minimize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/minimize.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/replicaexchange.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/replicaexchange.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/replicaexchange.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/rerun.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/rerun.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/rerun.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/rerun.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/runner.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/runner.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/runner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/runner.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/shellfc.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/shellfc.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/shellfc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/shellfc.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/simulationcontext.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/simulationcontext.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/simulationcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationcontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/simulationinput.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/simulationinput.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/simulationinput.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinput.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/simulationinputhandle.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/simulationinputhandle.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/simulationinputhandle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinputhandle.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/simulatorbuilder.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/simulatorbuilder.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/simulatorbuilder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/tpi.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/tpi.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/tpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/tpi.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/freeenergy.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/freeenergy.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/freeenergy.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/handlerestart.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/logging.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/mdmodulesnotifiers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/printtime.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/threadaffinity.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/state_propagator_data_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -MF CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -c /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/utility/baseversion-gen.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/confio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/confio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/confio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/confio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/enxio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/enxio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/enxio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/enxio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/espio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/espio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/espio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/espio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/filetypes.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/filetypes.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/filetypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/filetypes.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/g96io.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/g96io.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/g96io.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/g96io.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/gmxfio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/gmxfio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/gmxfio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/gmxfio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/gmxfio_xdr.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/gmxfio_xdr.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/gmxfio_xdr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/gmxfio_xdr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/groio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/groio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/groio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/groio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/h5md.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/h5md.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/h5md.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/h5md_guard.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/h5md_guard.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/h5md_guard.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md_guard.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/h5md_low_level_util.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/h5md_low_level_util.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/h5md_low_level_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md_low_level_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/libxdrf.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/libxdrf.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/libxdrf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/libxdrf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/matio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/matio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/matio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/matio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/md5.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/md5.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/md5.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/md5.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/mrcdensitymap.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/mrcdensitymap.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/mrcdensitymap.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/mrcdensitymapheader.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/mrcdensitymapheader.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/mrcdensitymapheader.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/mrcserializer.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/mrcserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/mrcserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/mtxio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/mtxio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/mtxio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/mtxio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/oenv.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/oenv.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/oenv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/oenv.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/pdbio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/pdbio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/pdbio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/pdbio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/readinp.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/readinp.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/readinp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/readinp.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/timecontrol.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/timecontrol.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/timecontrol.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/tngio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/tngio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/tngio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tngio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/tpxio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/tpxio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/tpxio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tpxio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/trrio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/trrio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/trrio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/trrio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/trxio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/trxio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/trxio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/trxio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/warninp.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/warninp.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/warninp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/writeps.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/writeps.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/writeps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/writeps.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/xdrd.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/xtcio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/xtcio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/xtcio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/xtcio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/xvgr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o -MF CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/centerofmass.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/compiler.cpp.o -MF CMakeFiles/libgromacs.dir/selection/compiler.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/compiler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/compiler.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -MF CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o -MF CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/indexutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/mempool.cpp.o -MF CMakeFiles/libgromacs.dir/selection/mempool.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/mempool.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/mempool.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o -MF CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/nbsearch.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/params.cpp.o -MF CMakeFiles/libgromacs.dir/selection/params.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/params.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/params.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/parsetree.cpp.o -MF CMakeFiles/libgromacs.dir/selection/parsetree.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/parsetree.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parsetree.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/poscalc.cpp.o -MF CMakeFiles/libgromacs.dir/selection/poscalc.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/poscalc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/poscalc.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/position.cpp.o -MF CMakeFiles/libgromacs.dir/selection/position.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/position.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/position.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/scanner_internal.cpp.o -MF CMakeFiles/libgromacs.dir/selection/scanner_internal.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/scanner_internal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/scanner_internal.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selection.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selection.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selection.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectioncollection.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectioncollection.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectioncollection.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectionoption.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectionoption.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectionoption.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectionoptionbehavior.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectionoptionbehavior.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectionoptionbehavior.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectionoptionbehavior.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectionoptionmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selelem.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selelem.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selelem.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selelem.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selhelp.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selhelp.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selhelp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selhelp.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selmethod.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selmethod.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selmethod.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selmethod.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selvalue.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selvalue.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selvalue.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selvalue.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_compare.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_compare.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_compare.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_compare.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_distance.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_distance.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_distance.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_distance.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_insolidangle.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_insolidangle.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_insolidangle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_insolidangle.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_keywords.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_keywords.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_keywords.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_keywords.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_merge.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_merge.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_merge.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_merge.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_permute.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_permute.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_permute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_permute.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_position.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_position.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_position.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_position.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_same.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_same.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_same.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_same.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_simple.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_simple.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_simple.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_simple.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/symrec.cpp.o -MF CMakeFiles/libgromacs.dir/selection/symrec.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/symrec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/symrec.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgromacs.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/libgromacs.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgromacs_mpi_d.so.10 -o ../../lib/libgromacs_mpi_d.so.10.0.0 @CMakeFiles/libgromacs.dir/objects1.rsp /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so -lm /usr/lib/x86_64-linux-gnu/liblapack.so -lm -lm /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -ldl cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgromacs_mpi_d.so.10.0.0 ../../lib/libgromacs_mpi_d.so.10 ../../lib/libgromacs_mpi_d.so make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 95%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/box.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/gmxcalculatorcpu.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/integrator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/interactions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/molecules.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/resourceassignment.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/context.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/particlesequencer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/exceptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/gmxapi.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/simulationstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/topologyhelpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/topology.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/virials.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/session.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/calculator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/transformations.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/conversions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/convertGmxToNblib.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/util/setup.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi_d ../../lib/libgromacs_mpi_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 95%] Built target gmx cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gmxapi.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi_mpi_d.so.0 -o ../../lib/libgmxapi_mpi_d.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs_mpi_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi_mpi_d.so.0.4.0 ../../lib/libgmxapi_mpi_d.so.0 ../../lib/libgmxapi_mpi_d.so make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 97%] Built target gmxapi cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/nblib.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libnblib_gmx.so.0 -o ../../lib/libnblib_gmx.so.0.1.0 CMakeFiles/nblib.dir/box.cpp.o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o CMakeFiles/nblib.dir/integrator.cpp.o CMakeFiles/nblib.dir/interactions.cpp.o CMakeFiles/nblib.dir/molecules.cpp.o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o CMakeFiles/nblib.dir/particlesequencer.cpp.o CMakeFiles/nblib.dir/particletype.cpp.o CMakeFiles/nblib.dir/simulationstate.cpp.o CMakeFiles/nblib.dir/topologyhelpers.cpp.o CMakeFiles/nblib.dir/topology.cpp.o CMakeFiles/nblib.dir/tpr.cpp.o CMakeFiles/nblib.dir/virials.cpp.o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o CMakeFiles/nblib.dir/util/setup.cpp.o -lm ../../lib/libgromacs_mpi_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/cmake -E cmake_symlink_library ../../lib/libnblib_gmx.so.0.1.0 ../../lib/libnblib_gmx.so.0 ../../lib/libnblib_gmx.so make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/argon-forces-integration.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/methane-water-integration.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/mpi-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [100%] Built target argon-forces-integration cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/methane-water-integration.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/methane-water-integration.dir/link.d "CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o" -o ../../../bin/methane-water-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/mpi-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [100%] Built target methane-water-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/mpi-dp/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.1/build/mpi/lib /usr/bin/make -j42 -C build/mpi tests make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles 75 /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/src/gtest-all.cc make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 0%] Built target internal_rpc_xdr [ 1%] Built target gmx_objlib [ 1%] Built target scanner [ 1%] Built target lmfit_objlib [ 2%] Built target energyanalysis [ 2%] Built target thread_mpi [ 2%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend [ 4%] Built target tng_io_obj make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" [ 4%] Built target mdrun_objlib [ 4%] Built target release-version-info [ 5%] Built target options make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 5%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" [ 8%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 8%] Built target taskassignment make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 9%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 60%] Built target libgromacs /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build [ 60%] Built target gmx /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2025.1/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.top [ 60%] Built target gmxapi /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" [ 61%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 61%] Built target gmxapi_extension_resources /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" [ 61%] Built target argon-forces-integration [ 61%] Built target methane-water-integration make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 61%] Built target gmxapi_extension_ensemblepotential Generating 1-4 interactions: fudge = 0.5 Number of degrees of freedom in T-Coupling group rest is 9.00 The integrator does not provide a ensemble temperature, there is no system ensemble temperature NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp]: NVE simulation: will use the initial temperature of 2573.591 K for determining the Verlet buffer size NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp]: You are using a plain Coulomb cut-off, which might produce artifacts. You might want to consider using PME electrostatics. There were 2 NOTEs Setting the LD random seed to 1535088367 Generated 3 of the 3 non-bonded parameter combinations Generated 3 of the 3 1-4 parameter combinations Excluding 2 bonded neighbours molecule type 'SOL' Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' Analysing residue names: There are: 2 Water residues Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 2573.59 K Calculated rlist for 1x1 atom pair-list as 1.153 nm, buffer size 0.153 nm Set rlist, assuming 4x4 atom pair-list, to 1.127 nm, buffer size 0.127 nm Note that mdrun will redetermine rlist based on the actual pair-list setup This run will generate roughly 0 Mb of data make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 61%] Built target gmxapi_extension_spc2_water_box cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 61%] Built target gtest /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/depend /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest_main.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googlemock /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googlemock/CMakeFiles/gmock.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googlemock && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CAN_STREAM_RESULTS=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -D_GNU_SOURCE=1 -Dgmock_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -MD -MT src/external/googletest/googlemock/CMakeFiles/gmock.dir/src/gmock-all.cc.o -MF CMakeFiles/gmock.dir/src/gmock-all.cc.o.d -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/src/gmock-all.cc make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -Dgtest_main_EXPORTS -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -MF CMakeFiles/gtest_main.dir/src/gtest_main.cc.o.d -o CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -c /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/src/gtest_main.cc cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest_main.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest_main.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest_main.so.1.13.0 -o ../../../../lib/libgtest_main.so.1.13.0 CMakeFiles/gtest_main.dir/src/gtest_main.cc.o ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest_main.so.1.13.0 ../../../../lib/libgtest_main.so.1.13.0 ../../../../lib/libgtest_main.so make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 61%] Built target gtest_main /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/depend /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -MF CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o.d -o CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/tests/test_histogram.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -MF CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o.d -o CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/tests/test_bounding_restraint.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_histogram-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi_extension_histogram-test.dir/link.d "CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o" -o ../../../bin/gmxapi_extension_histogram-test ../../../lib/libgmxapi_extension_ensemblepotential.a ../../../lib/libgtest_main.so.1.13.0 ../../../lib/libgmxapi_extension_resources.a ../../../lib/libgmxapi_mpi.so.0.4.0 ../../../lib/libgtest.so.1.13.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/mpi/lib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 61%] Built target gmxapi_extension_histogram-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_bounding-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi_extension_bounding-test.dir/link.d "CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o" -o ../../../bin/gmxapi_extension_bounding-test ../../../lib/libgmxapi_extension_ensemblepotential.a ../../../lib/libgtest_main.so.1.13.0 ../../../lib/libgmxapi_extension_resources.a ../../../lib/libgmxapi_mpi.so.0.4.0 ../../../lib/libgtest.so.1.13.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/mpi/lib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 62%] Built target gmxapi_extension_bounding-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googlemock && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmock.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gmock.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmock.so.1.13.0 -o ../../../../lib/libgmock.so.1.13.0 "CMakeFiles/gmock.dir/src/gmock-all.cc.o" ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googlemock && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgmock.so make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 62%] Built target gmock /usr/bin/make -f src/testutils/CMakeFiles/testutils.dir/build.make src/testutils/CMakeFiles/testutils.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/testutils /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/CMakeFiles/testutils.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/testutils/CMakeFiles/testutils.dir/build.make src/testutils/CMakeFiles/testutils.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/cmdlinetest.cpp.o -MF CMakeFiles/testutils.dir/cmdlinetest.cpp.o.d -o CMakeFiles/testutils.dir/cmdlinetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/cmdlinetest.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/conftest.cpp.o -MF CMakeFiles/testutils.dir/conftest.cpp.o.d -o CMakeFiles/testutils.dir/conftest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/conftest.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/filematchers.cpp.o -MF CMakeFiles/testutils.dir/filematchers.cpp.o.d -o CMakeFiles/testutils.dir/filematchers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/filematchers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/interactivetest.cpp.o -MF CMakeFiles/testutils.dir/interactivetest.cpp.o.d -o CMakeFiles/testutils.dir/interactivetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/interactivetest.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/loggertest.cpp.o -MF CMakeFiles/testutils.dir/loggertest.cpp.o.d -o CMakeFiles/testutils.dir/loggertest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/loggertest.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/mpi_printer.cpp.o -MF CMakeFiles/testutils.dir/mpi_printer.cpp.o.d -o CMakeFiles/testutils.dir/mpi_printer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/mpi_printer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/mpitest.cpp.o -MF CMakeFiles/testutils.dir/mpitest.cpp.o.d -o CMakeFiles/testutils.dir/mpitest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/mpitest.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/refdata.cpp.o -MF CMakeFiles/testutils.dir/refdata.cpp.o.d -o CMakeFiles/testutils.dir/refdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/refdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/refdata_xml.cpp.o -MF CMakeFiles/testutils.dir/refdata_xml.cpp.o.d -o CMakeFiles/testutils.dir/refdata_xml.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/refdata_xml.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/simulationdatabase.cpp.o -MF CMakeFiles/testutils.dir/simulationdatabase.cpp.o.d -o CMakeFiles/testutils.dir/simulationdatabase.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/stdiohelper.cpp.o -MF CMakeFiles/testutils.dir/stdiohelper.cpp.o.d -o CMakeFiles/testutils.dir/stdiohelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/stdiohelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/stringtest.cpp.o -MF CMakeFiles/testutils.dir/stringtest.cpp.o.d -o CMakeFiles/testutils.dir/stringtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/stringtest.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/testasserts.cpp.o -MF CMakeFiles/testutils.dir/testasserts.cpp.o.d -o CMakeFiles/testutils.dir/testasserts.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/testasserts.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/testfilemanager.cpp.o -MF CMakeFiles/testutils.dir/testfilemanager.cpp.o.d -o CMakeFiles/testutils.dir/testfilemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/testfilemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/testfileredirector.cpp.o -MF CMakeFiles/testutils.dir/testfileredirector.cpp.o.d -o CMakeFiles/testutils.dir/testfileredirector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/testfileredirector.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/test_device.cpp.o -MF CMakeFiles/testutils.dir/test_device.cpp.o.d -o CMakeFiles/testutils.dir/test_device.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/test_device.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/test_hardware_environment.cpp.o -MF CMakeFiles/testutils.dir/test_hardware_environment.cpp.o.d -o CMakeFiles/testutils.dir/test_hardware_environment.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/test_hardware_environment.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/testinit.cpp.o -MF CMakeFiles/testutils.dir/testinit.cpp.o.d -o CMakeFiles/testutils.dir/testinit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/testinit.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/testmatchers.cpp.o -MF CMakeFiles/testutils.dir/testmatchers.cpp.o.d -o CMakeFiles/testutils.dir/testmatchers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/testmatchers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/testoptions.cpp.o -MF CMakeFiles/testutils.dir/testoptions.cpp.o.d -o CMakeFiles/testutils.dir/testoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/testoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/textblockmatchers.cpp.o -MF CMakeFiles/testutils.dir/textblockmatchers.cpp.o.d -o CMakeFiles/testutils.dir/textblockmatchers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/textblockmatchers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/topologyhelpers.cpp.o -MF CMakeFiles/testutils.dir/topologyhelpers.cpp.o.d -o CMakeFiles/testutils.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/topologyhelpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/tprfilegenerator.cpp.o -MF CMakeFiles/testutils.dir/tprfilegenerator.cpp.o.d -o CMakeFiles/testutils.dir/tprfilegenerator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tprfilegenerator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/trajectoryreader.cpp.o -MF CMakeFiles/testutils.dir/trajectoryreader.cpp.o.d -o CMakeFiles/testutils.dir/trajectoryreader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/trajectoryreader.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/xvgtest.cpp.o -MF CMakeFiles/testutils.dir/xvgtest.cpp.o.d -o CMakeFiles/testutils.dir/xvgtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/xvgtest.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o -MF CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o.d -o CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2/tinyxml2.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/cmake -P CMakeFiles/testutils.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils.dir/link.txt --verbose=1 /usr/bin/ar qc ../../lib/libtestutils.a CMakeFiles/testutils.dir/cmdlinetest.cpp.o CMakeFiles/testutils.dir/conftest.cpp.o CMakeFiles/testutils.dir/filematchers.cpp.o CMakeFiles/testutils.dir/interactivetest.cpp.o CMakeFiles/testutils.dir/loggertest.cpp.o CMakeFiles/testutils.dir/mpi_printer.cpp.o CMakeFiles/testutils.dir/mpitest.cpp.o CMakeFiles/testutils.dir/refdata.cpp.o CMakeFiles/testutils.dir/refdata_xml.cpp.o CMakeFiles/testutils.dir/simulationdatabase.cpp.o CMakeFiles/testutils.dir/stdiohelper.cpp.o CMakeFiles/testutils.dir/stringtest.cpp.o CMakeFiles/testutils.dir/testasserts.cpp.o CMakeFiles/testutils.dir/testfilemanager.cpp.o CMakeFiles/testutils.dir/testfileredirector.cpp.o CMakeFiles/testutils.dir/test_device.cpp.o CMakeFiles/testutils.dir/test_hardware_environment.cpp.o CMakeFiles/testutils.dir/testinit.cpp.o CMakeFiles/testutils.dir/testmatchers.cpp.o CMakeFiles/testutils.dir/testoptions.cpp.o CMakeFiles/testutils.dir/textblockmatchers.cpp.o CMakeFiles/testutils.dir/topologyhelpers.cpp.o CMakeFiles/testutils.dir/tprfilegenerator.cpp.o CMakeFiles/testutils.dir/trajectoryreader.cpp.o CMakeFiles/testutils.dir/xvgtest.cpp.o CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o /usr/bin/ranlib ../../lib/libtestutils.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 64%] Built target testutils /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/depend /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/timing/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/interactivetest.cpp.o -MF CMakeFiles/testutils-test.dir/interactivetest.cpp.o.d -o CMakeFiles/testutils-test.dir/interactivetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tests/interactivetest.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/testsystems.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/naming.cpp.o -MF CMakeFiles/testutils-test.dir/naming.cpp.o.d -o CMakeFiles/testutils-test.dir/naming.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tests/naming.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tests/mpitest.cpp /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/energyreader.cpp /usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator.cpp /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp /usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/awh_setup.cpp /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/calc_verletbuf.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvars.cpp /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedOptions.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpot.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/bonded.cpp /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/exclusions.cpp /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/pairlist.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/tests/electricfield.cpp /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests/mock_helptopic.cpp /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/hashedmap.cpp.o -MF CMakeFiles/domdec-test.dir/hashedmap.cpp.o.d -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests/hashedmap.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests/haloexchange_mpi.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmebsplinetest.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/clfftinitializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fft/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/fft.cpp.o -MF CMakeFiles/fft-test.dir/fft.cpp.o.d -o CMakeFiles/fft-test.dir/fft.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft.cpp /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -MF CMakeFiles/hardware-test.dir/cpuinfo.cpp.o.d -o CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests/cpuinfo.cpp /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -MF CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o.d -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/arrayrefwithpadding.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -MF CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o.d -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/accessor_policy.cpp /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/enerdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/enerdata.cpp /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -MF CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o.d -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/abstractoptionstorage.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/com.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/exponentialdistribution.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/manager.cpp.o -MF CMakeFiles/restraintpotential-test.dir/manager.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/manager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/tests/manager.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tables/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/tests/splinetable.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/tests/usergpuids.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/timing/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/timing.cpp.o -MF CMakeFiles/timing-test.dir/timing.cpp.o.d -o CMakeFiles/timing-test.dir/timing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/tests/timing.cpp /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/tests/pull.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/base.cpp.o -MF CMakeFiles/simd-test.dir/base.cpp.o.d -o CMakeFiles/simd-test.dir/base.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/base.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/compat/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/tests/mp11.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/device_availability.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpotoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extents.cpp.o -MF CMakeFiles/mdspan-test.dir/extents.cpp.o.d -o CMakeFiles/mdspan-test.dir/extents.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/extents.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/compat/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/pointers.cpp.o -MF CMakeFiles/compat-test.dir/pointers.cpp.o.d -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/tests/pointers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests/hardwaretopology.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/energycomparison.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmmtopologypreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/timing/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fft/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -MF CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o.d -o CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/observablesreducer.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 64%] Built target testutils-mpi-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests/localatomsetmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -MF CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o.d -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/bootstrap_loadstore.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-gpu-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/device_stream_manager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarsoptions.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-gpu-test.dir/link.d "CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o" "CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-gpu-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 64%] Built target nbnxm-gpu-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/mshift.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/gammadistribution.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests/mockhardwaretopology.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/restraintpotential-test.dir/link.d "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 64%] Built target restraintpotential-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-mpi-test.dir/link.d "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 64%] Built target utility-mpi-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/compat/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/calcvir.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/device_management.cpp.o -MF CMakeFiles/hardware-test.dir/device_management.cpp.o.d -o CMakeFiles/hardware-test.dir/device_management.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests/device_management.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/arrayref.cpp.o -MF CMakeFiles/utility-test.dir/arrayref.cpp.o.d -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/arrayref.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/timing-test.dir/link.d "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 64%] Built target timing-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extensions.cpp.o -MF CMakeFiles/mdspan-test.dir/extensions.cpp.o.d -o CMakeFiles/mdspan-test.dir/extensions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/extensions.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 64%] Built target plumed_applied_forces-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -MF CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/pinnedmemorychecker.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -MF CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/devicetransfers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/kernel_test.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/device_buffer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/gpueventsynchronizer.cpp /usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" /usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 64%] Built target onlinehelp-test-shared cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/filenameoption.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/boxmatrix.cpp.o -MF CMakeFiles/math-test.dir/boxmatrix.cpp.o.d -o CMakeFiles/math-test.dir/boxmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/boxmatrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/compat-test.dir/link.d "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 64%] Built target compat-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias.cpp.o -MF CMakeFiles/awh-test.dir/bias.cpp.o.d -o CMakeFiles/awh-test.dir/bias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/bias.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-mpi-test.dir/link.d "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 64%] Built target domdec-mpi-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biasgrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/exclusionblocks.cpp [ 64%] Built target applied_forces-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/pairs.cpp /usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" /usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/normaldistribution.cpp [ 64%] Built target mdrunutility-test-shared cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/filenameoptionmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biassharing.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/seed.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 65%] Built target pull-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_util.cpp.o -MF CMakeFiles/simd-test.dir/scalar_util.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmegathertest.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -MF CMakeFiles/testutils-test.dir/refdata_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tests/refdata_tests.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constr.cpp.o -MF CMakeFiles/mdlib-test.dir/constr.cpp.o.d -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar_math.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tables/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesolvetest.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpottopologypreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/idef.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -MF CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/hostallocator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/taskassignment-test.dir/link.d "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 65%] Built target taskassignment-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/layouts.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/index.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/position_restraints.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 65%] Built target domdec-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesplinespreadtest.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/pbc.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/option.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_floatingpoint.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/complex.cpp.o -MF CMakeFiles/math-test.dir/complex.cpp.o.d -o CMakeFiles/math-test.dir/complex.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/complex.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_floatingpoint_util.cpp /usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o /usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 65%] Built target nblib_test_infrastructure cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -MF CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o.d -o CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/forcebuffers.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fft-test.dir/link.d "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 66%] Built target fft-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -MF CMakeFiles/math-test.dir/coordinatetransformation.cpp.o.d -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/coordinatetransformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/multipletimestepping.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/optionsassigner.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/mdspan.cpp.o -MF CMakeFiles/mdspan-test.dir/mdspan.cpp.o.d -o CMakeFiles/mdspan-test.dir/mdspan.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/mdspan.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfit.cpp.o -MF CMakeFiles/math-test.dir/densityfit.cpp.o.d -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/densityfit.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_integer.cpp.o -MF CMakeFiles/simd-test.dir/simd_integer.cpp.o.d -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_integer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/mtop.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpotforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/tabulatednormaldistribution.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -DGMX_CP2K=0 -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmmforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/booltype.cpp.o -MF CMakeFiles/utility-test.dir/booltype.cpp.o.d -o CMakeFiles/utility-test.dir/booltype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/booltype.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/kernelsetup.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -MF CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o.d -o CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/simd_energy_accumulator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/pbcenums.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_math.cpp.o -MF CMakeFiles/simd-test.dir/simd_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_math.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -MF CMakeFiles/nbnxm-test.dir/testsystem.cpp.o.d -o CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/testsystem.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biasstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/bitmask32.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nnpot_applied_forces-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/terminationhelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/entropy.cpp.o -MF CMakeFiles/gmxana-test.dir/entropy.cpp.o.d -o CMakeFiles/gmxana-test.dir/entropy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests/entropy.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 66%] Built target nnpot_applied_forces-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -MF CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/typecasts.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/threefry.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/uniformintdistribution.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/uniformrealdistribution.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constrtestdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp [ 66%] Built target table-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constrtestrunners.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tests/testasserts_tests.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pme.cpp.o -MF CMakeFiles/ewald-test.dir/pme.cpp.o.d -o CMakeFiles/ewald-test.dir/pme.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pme.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -MF CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o.d -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmetestcommon.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tests/xvgtest_tests.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 66%] Built target nonbonded-fep-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_memory.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/bitmask64.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pbcutil-test.dir/link.d "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/bitmask128.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 [ 66%] Built target pbcutil-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/cstringutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/symtab.cpp [ 66%] Built target qmmm_applied_forces-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/defaultinitializationallocator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests/gmx_chi.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/enumerationhelpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/repeatingsection.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/fixedcapacityvector.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/trajectorycomparison.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 68%] Built target nbnxm-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -MF CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o.d -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/friction_metric.cpp.o -MF CMakeFiles/awh-test.dir/friction_metric.cpp.o.d -o CMakeFiles/awh-test.dir/friction_metric.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/friction_metric.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 [ 69%] Built target density_fitting_applied_forces-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_vector_operations.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 70%] Built target hardware-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/ebin.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/keyvaluetreeserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/keyvaluetreetransform.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 72%] Built target listed_forces-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/listoflists.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/logger.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/message_string_collector.cpp.o -MF CMakeFiles/utility-test.dir/message_string_collector.cpp.o.d -o CMakeFiles/utility-test.dir/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/message_string_collector.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/path.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/physicalnodecommunicator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/range.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/scope_guard.cpp.o -MF CMakeFiles/utility-test.dir/scope_guard.cpp.o.d -o CMakeFiles/utility-test.dir/scope_guard.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/scope_guard.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF CMakeFiles/topology-test.dir/topsort.cpp.o.d -o CMakeFiles/topology-test.dir/topsort.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/topsort.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/convparm.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/dofit.cpp.o -MF CMakeFiles/math-test.dir/dofit.cpp.o.d -o CMakeFiles/math-test.dir/dofit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/dofit.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/exponentialmovingaverage.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/energydrifttracker.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests/gmx_mindist.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/editconf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/genconf.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 72%] Built target mdspan-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/functions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/gausstransform.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/energyoutput.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/genion.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/densityfittingforce.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/genrestr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/invertmatrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/gen_maxwell_velocities.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/strconvert.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests/gmx_traj.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/matrix.cpp.o -MF CMakeFiles/math-test.dir/matrix.cpp.o.d -o CMakeFiles/math-test.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/matrix.cpp [ 72%] Built target testutils-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -MF CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o.d -o CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 72%] Built target ewald-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/multidimarray.cpp.o -MF CMakeFiles/math-test.dir/multidimarray.cpp.o.d -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/multidimarray.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o CMakeFiles/mdlib-test.dir/expanded.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/expanded.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/neldermead.cpp.o -MF CMakeFiles/math-test.dir/neldermead.cpp.o.d -o CMakeFiles/math-test.dir/neldermead.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/neldermead.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/freeenergyparameters.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/timeunitmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/treesupport.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 73%] Built target random-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 74%] Built target colvars_applied_forces-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/optimization.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/stringutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevin.cpp.o -MF CMakeFiles/mdlib-test.dir/langevin.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/langevin.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/langevintestdata.cpp /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/datatest.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/autocorr.cpp.o -MF CMakeFiles/correlations-test.dir/autocorr.cpp.o.d -o CMakeFiles/correlations-test.dir/autocorr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests/autocorr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4.cpp.o -MF CMakeFiles/simd-test.dir/simd4.cpp.o.d -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd4.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -MF CMakeFiles/correlations-test.dir/correlationdataset.cpp.o.d -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests/correlationdataset.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/paddedvector.cpp /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/vectypes.cpp.o -MF CMakeFiles/math-test.dir/vectypes.cpp.o.d -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/vectypes.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/builder.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o /usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 76%] Built target mdrun_test_infrastructure cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/outputadapters.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/template_mp.cpp.o -MF CMakeFiles/utility-test.dir/template_mp.cpp.o.d -o CMakeFiles/utility-test.dir/template_mp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/template_mp.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/expfit.cpp.o -MF CMakeFiles/correlations-test.dir/expfit.cpp.o.d -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests/expfit.cpp [ 76%] Built target topology-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/register.cpp.o -MF CMakeFiles/coordinateio-test.dir/register.cpp.o.d -o CMakeFiles/coordinateio-test.dir/register.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/register.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdtypes-test.dir/link.d "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/requirements.cpp.o -MF CMakeFiles/coordinateio-test.dir/requirements.cpp.o.d -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/requirements.cpp [ 77%] Built target mdtypes-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/mock_datamodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/langevintestrunners.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrog.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrogtestdata.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 77%] Built target gmxana-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd4_floatingpoint.cpp [ 77%] Built target awh-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/parrinellorahman.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/settle.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -MF CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o.d -o CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests/manyautocorrelation.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/setatoms.cpp /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/energyterm.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -MF CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/legacyenergy.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o CMakeFiles/tool-test.dir/dump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/dump.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/helpwriting.cpp.o -MF CMakeFiles/tool-test.dir/helpwriting.cpp.o.d -o CMakeFiles/tool-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/helpwriting.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/make_ndx.cpp.o -MF CMakeFiles/tool-test.dir/make_ndx.cpp.o.d -o CMakeFiles/tool-test.dir/make_ndx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/make_ndx.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/report_methods.cpp.o -MF CMakeFiles/tool-test.dir/report_methods.cpp.o.d -o CMakeFiles/tool-test.dir/report_methods.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/report_methods.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/trjconv.cpp.o -MF CMakeFiles/tool-test.dir/trjconv.cpp.o.d -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/trjconv.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_math.cpp.o -MF CMakeFiles/simd-test.dir/simd4_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd4_math.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/convert-tpr.cpp.o -MF CMakeFiles/tool-test.dir/convert-tpr.cpp.o.d -o CMakeFiles/tool-test.dir/convert-tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/convert-tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd4_vector_operations.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/settletestdata.cpp /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/convert-tpr-with-leaks.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/settletestrunners.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/checkpoint.cpp.o -MF CMakeFiles/fileio-test.dir/checkpoint.cpp.o.d -o CMakeFiles/fileio-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/checkpoint.cpp /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color=" /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/indexutil.cpp.o -MF CMakeFiles/selection-test.dir/indexutil.cpp.o.d -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/indexutil.cpp [ 78%] Built target pdb2gmx1-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/shake.cpp.o -MF CMakeFiles/mdlib-test.dir/shake.cpp.o.d -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/shake.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 78%] Built target pdb2gmx2-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/confio.cpp.o -MF CMakeFiles/fileio-test.dir/confio.cpp.o.d -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/confio.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gpu_utils-test.dir/link.d "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 78%] Built target gpu_utils-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filemd5.cpp.o -MF CMakeFiles/fileio-test.dir/filemd5.cpp.o.d -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/filemd5.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/textreader.cpp [ 78%] Built target correlations-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF CMakeFiles/utility-test.dir/textwriter.cpp.o.d -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/textwriter.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filetypes.cpp.o -MF CMakeFiles/fileio-test.dir/filetypes.cpp.o.d -o CMakeFiles/fileio-test.dir/filetypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/filetypes.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 78%] Built target pdb2gmx3-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/simulationsignal.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/updategroups.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/updategroupscog.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -MF CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/compressed_x_output.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/densityfittingmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/interactiveMD.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/helpwriting.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constrtestrunners_gpu.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/mimic.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -MF CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/checkpoint.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/matio.cpp.o -MF CMakeFiles/fileio-test.dir/matio.cpp.o.d -o CMakeFiles/fileio-test.dir/matio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/matio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/nbsearch.cpp.o -MF CMakeFiles/selection-test.dir/nbsearch.cpp.o.d -o CMakeFiles/selection-test.dir/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/nbsearch.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -MF CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/outputfiles.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -MF CMakeFiles/fileio-test.dir/mrcserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/mrcserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 78%] Built target options-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 78%] Built target energyanalysis-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/poscalc.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -MF CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/trajectory_writing.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -MF CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o.d -o CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/mdgpugraph.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/mrcdensitymap.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/typetraits.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/mrcdensitymapheader.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/readinp.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF CMakeFiles/selection-test.dir/selectioncollection.cpp.o.d -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/selectioncollection.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -MF CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o.d -o CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multiple_time_stepping.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test-with-leaks.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/dispersion_correction.cpp [ 78%] Built target simd-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -MF CMakeFiles/mdrun-test.dir/swapcoords.cpp.o.d -o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/swapcoords.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test-with-leaks.dir/link.d "CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o" "CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test-with-leaks ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 78%] Built target tool-test-with-leaks cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/wholemoleculetransform.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -MF CMakeFiles/mdrun-test.dir/freezegroups.cpp.o.d -o CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/freezegroups.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/readir.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/selectionoption.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -MF CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o.d -o CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/constantacceleration.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/minimize.cpp.o -MF CMakeFiles/minimize-test.dir/minimize.cpp.o.d -o CMakeFiles/minimize-test.dir/minimize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/minimize.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/nonbonded_bench.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/tpitest.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/toputils.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -MF CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/exactcontinuation.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/timecontrol.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -MF CMakeFiles/mdrun-io-test.dir/grompp.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/grompp.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/boxdeformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/normalmodes.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/ewaldsurfaceterm.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/solvate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/topdirs.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 78%] Built target mdrun-modules-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/rerun.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -MF CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/initialconstraints.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simple_mdrun.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/termination.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/orires.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/setbothtime.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/setstarttime.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multisim.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multisimtest.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multisimtest.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multisimtest.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/replicaexchange_equivalence.cpp [ 78%] Built target mdrun-output-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/replicaexchange.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pmetest.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/settimestep.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/mimic.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test.dir/link.d "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF CMakeFiles/fileio-test.dir/tngio.cpp.o.d -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/tngio.cpp [ 78%] Built target tool-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -MF CMakeFiles/coordinateio-test.dir/testmodule.cpp.o.d -o CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/testmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/xvgio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/expandedensemble.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" [ 78%] Built target mdrun-tpi-test /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxpreprocess-test.dir/link.d "CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_basic.cpp [ 80%] Built target gmxpreprocess-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pull.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdlib-test.dir/link.d "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/langevin.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrog.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o" "CMakeFiles/mdlib-test.dir/settle.cpp.o" "CMakeFiles/mdlib-test.dir/settletestdata.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/shake.cpp.o" "CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o" "CMakeFiles/mdlib-test.dir/updategroups.cpp.o" "CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o" "CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 81%] Built target mdlib-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_coupling.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pull_rotation.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_constraints.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/virtualsites.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" /usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 82%] Built target analysisdata-test-shared cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/restraint.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/runner.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/status.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/stopsignaler.cpp /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/context.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 84%] Built target mdrun-single-rank-algorithms-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/restraint.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/system.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow/tests/workflow.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/freeenergy.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 85%] Built target coordinateio-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/version.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 85%] Built target minimize-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/runner.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/status.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow/tests/workflow.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/stopsignaler.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/integrator.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/box.cpp [ 85%] Built target mdrun-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/interactions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/particletype.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/pbcholder.cpp [ 85%] Built target mdrun-io-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/system.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/version.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/molecules.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/nbnxmsetup.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/topology.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/virials.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/scope_guard.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 86%] Built target utility-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/tpr.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 86%] Built target mdrun-multisim-test /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 88%] Built target mdrun-non-integrator-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 89%] Built target workflow-details-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/gmxcalculator.cpp /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/bondtypes.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 90%] Built target mdrun-mpi-pme-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/gmxcalculator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/helpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/listedtesthelpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/kernels.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/typetests.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/calculator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-mpi-test.dir/link.txt --verbose=1 /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/util/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/util/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/util/tests/setup.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/nbkernelsystem.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/util/tests/traits.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp [ 90%] Built target mdrun-mpi-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/conversions.cpp /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/shiftforces.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-mpi-test.dir/link.d "CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-mpi-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 90%] Built target workflow-details-mpi-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/transformations.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 90%] Built target mdrun-multisim-replex-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/simstate.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 90%] Built target gmxapi-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 90%] Built target fileio-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/threadaffinity.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 90%] Built target mdrun-coordination-basic-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlineparser.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 90%] Built target mdrun-coordination-constraints-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests/helpformat.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 92%] Built target mdrun-coordination-coupling-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/analysisdata.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 92%] Built target mdrun-simulator-comparison-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests/helpmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests/helpwritercontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/filenm.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/pargs.cpp /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/moduletest.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-mpi-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 92%] Built target nblib-util-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/angle.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 92%] Built target nblib-tpr-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 92%] Built target mdrun-vsites-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-mpi-test.dir/link.d "CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 92%] Built target gmxapi-mpi-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/arraydata.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 92%] Built target mdrun-rotation-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/distance.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 93%] Built target selection-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/average.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF CMakeFiles/analysisdata-test.dir/histogram.cpp.o.d -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/histogram.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/lifetime.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/dssp.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/gyrate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/hbond.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/msd.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/pairdist.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/rdf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/sasa.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/select.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/scattering.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/surfacearea.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trajectory.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/unionfind.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 93%] Built target nblib-integrator-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 93%] Built target mdrunutility-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 93%] Built target mdrun-fep-test /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 93%] Built target onlinehelp-test /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integration-test.dir/link.d "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 94%] Built target nblib-integration-test /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 94%] Built target mdrunutility-mpi-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 94%] Built target mdrun-multisim-replex-equivalence-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 94%] Built target mdrun-pull-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 94%] Built target plumed_md-test /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 96%] Built target math-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 96%] Built target commandline-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-setup-test.dir/link.d "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 97%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 97%] Built target nblib-tests /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 97%] Built target analysisdata-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 97%] Built target nblib-listed-forces-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [100%] Built target trajectoryanalysis-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles/tests.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'CMakeFiles/tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [100%] Built target tests make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' (cd build/mpi ; LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.1/build/mpi/lib \ OMPI_MCA_rmaps_base_oversubscribe=1 \ PRTE_MCA_rmaps_default_mapping_policy=:oversubscribe \ ctest -V) UpdateCTestConfiguration from :/build/reproducible-path/gromacs-2025.1/build/mpi/DartConfiguration.tcl Parse Config file:/build/reproducible-path/gromacs-2025.1/build/mpi/DartConfiguration.tcl UpdateCTestConfiguration from :/build/reproducible-path/gromacs-2025.1/build/mpi/DartConfiguration.tcl Parse Config file:/build/reproducible-path/gromacs-2025.1/build/mpi/DartConfiguration.tcl Test project /build/reproducible-path/gromacs-2025.1/build/mpi Constructing a list of tests Done constructing a list of tests Updating test list for fixtures Added 0 tests to meet fixture requirements Checking test dependency graph... Checking test dependency graph end test 1 Start 1: GmxapiExternalInterfaceTests 1: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/gmxapi-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/GmxapiExternalInterfaceTests.xml" 1: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests 1: Test timeout computed to be: 600 1: [==========] Running 9 tests from 1 test suite. 1: [----------] Global test environment set-up. 1: [----------] 9 tests from GmxApiTest 1: [ RUN ] GmxApiTest.ApiRunnerRestrainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: 1: NOTE 1 [file spc_and_methane.top, line 33]: 1: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 1: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 1: the time step of 2.0e-03 ps. 1: Maybe you forgot to change the constraints mdp option. 1: 1: Number of degrees of freedom in T-Coupling group System is 18.00 1: 1: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: 1: You are using a plain Coulomb cut-off, which might produce artifacts. 1: You might want to consider using PME electrostatics. 1: 1: 1: 1: There were 2 NOTEs 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: 1: Using 1 MPI process 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. 1: Setting the LD random seed to 931059446 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: 1: Generated 331705 of the 331705 1-4 parameter combinations 1: 1: Excluding 2 bonded neighbours molecule type 'SOL' 1: 1: Excluding 3 bonded neighbours molecule type 'methane' 1: 1: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 1: 1: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 1: 1: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 1: 1: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 1: 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data 1: 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 0.028 0.014 199.4 1: (ns/day) (hour/ns) 1: Performance: 35.681 0.673 1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (277 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: 1: NOTE 1 [file spc_and_methane.top, line 33]: 1: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 1: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 1: the time step of 2.0e-03 ps. 1: Maybe you forgot to change the constraints mdp option. 1: 1: Number of degrees of freedom in T-Coupling group System is 18.00 1: 1: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: 1: You are using a plain Coulomb cut-off, which might produce artifacts. 1: You might want to consider using PME electrostatics. 1: 1: 1: 1: There were 2 NOTEs 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: 1: Using 1 MPI process 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. 1: Setting the LD random seed to -1208305697 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: 1: Generated 331705 of the 331705 1-4 parameter combinations 1: 1: Excluding 2 bonded neighbours molecule type 'SOL' 1: 1: Excluding 3 bonded neighbours molecule type 'methane' 1: 1: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 1: 1: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 1: 1: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 1: 1: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 1: 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data 1: 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 0.019 0.010 199.1 1: (ns/day) (hour/ns) 1: Performance: 51.846 0.463 1: [ OK ] GmxApiTest.RunnerBasicMD (275 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: 1: NOTE 1 [file spc_and_methane.top, line 33]: 1: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 1: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 1: the time step of 2.0e-03 ps. 1: Maybe you forgot to change the constraints mdp option. 1: 1: Number of degrees of freedom in T-Coupling group System is 18.00 1: 1: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: 1: You are using a plain Coulomb cut-off, which might produce artifacts. 1: You might want to consider using PME electrostatics. 1: 1: 1: 1: There were 2 NOTEs 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: 1: Using 1 MPI process 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 20 steps, 0.0 ps. 1: 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: 1: Setting the LD random seed to 2080021500 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: 1: Generated 331705 of the 331705 1-4 parameter combinations 1: 1: Excluding 2 bonded neighbours molecule type 'SOL' 1: 1: Excluding 3 bonded neighbours molecule type 'methane' 1: 1: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 1: 1: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 1: 1: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 1: 1: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 1: 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data 1: 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 0.023 0.011 198.8 1: (ns/day) (hour/ns) 1: Performance: 311.331 0.077 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: 1: Using 1 MPI process 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 20 steps, 0.0 ps. 1: 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 0.017 0.009 199.1 1: (ns/day) (hour/ns) 1: Performance: 414.188 0.058 1: [ OK ] GmxApiTest.RunnerReinitialize (267 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: 1: NOTE 1 [file spc_and_methane.top, line 33]: 1: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 1: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 1: the time step of 2.0e-03 ps. 1: Maybe you forgot to change the constraints mdp option. 1: 1: Number of degrees of freedom in T-Coupling group System is 18.00 1: 1: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: 1: You are using a plain Coulomb cut-off, which might produce artifacts. 1: You might want to consider using PME electrostatics. 1: 1: 1: 1: There were 2 NOTEs 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: 1: Using 1 MPI process 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. 1: Setting the LD random seed to -940607515 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: 1: Generated 331705 of the 331705 1-4 parameter combinations 1: 1: Excluding 2 bonded neighbours molecule type 'SOL' 1: 1: Excluding 3 bonded neighbours molecule type 'methane' 1: 1: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 1: 1: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 1: 1: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 1: 1: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 1: 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data 1: 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 0.017 0.008 198.4 1: (ns/day) (hour/ns) 1: Performance: 59.833 0.401 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Setting nsteps to 4 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: 1: Using 1 MPI process 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 1: Input file: 1: Run start step 0 1: Run start time 0 ps 1: Step to be made during run 2 1: Runtime for the run 0.00390625 ps 1: Run end step 2 1: Run end time 0.00390625 ps 1: 1: 1: Output file: 1: Run start step 0 1: Run start time 0 ps 1: Step to be made during run 4 1: Runtime for the run 0.0078125 ps 1: Run end step 4 1: Run end time 0.0078125 ps 1: 1: 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 0.019 0.009 199.3 1: (ns/day) (hour/ns) 1: Performance: 54.083 0.444 1: 1: [ OK ] GmxApiTest.RunnerChainedMD (275 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient 1: Generating 1-4 interactions: fudge = 0.5 1: 1: NOTE 1 [file spc_and_methane.top, line 33]: 1: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 1: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 1: the time step of 2.0e-03 ps. 1: Maybe you forgot to change the constraints mdp option. 1: 1: Number of degrees of freedom in T-Coupling group System is 18.00 1: 1: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: 1: You are using a plain Coulomb cut-off, which might produce artifacts. 1: You might want to consider using PME electrostatics. 1: 1: 1: 1: There were 2 NOTEs 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 1: 1: Using 1 MPI process 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. 1: Setting the LD random seed to -79958056 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: 1: Generated 331705 of the 331705 1-4 parameter combinations 1: 1: Excluding 2 bonded neighbours molecule type 'SOL' 1: 1: Excluding 3 bonded neighbours molecule type 'methane' 1: 1: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 1: 1: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 1: 1: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 1: 1: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 1: 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data 1: 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 0.019 0.009 198.6 1: (ns/day) (hour/ns) 1: Performance: 90.132 0.266 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 1: 1: 1: Using 1 MPI process 1: Using 2 OpenMP threads 1: 1: 1: NOTE: The number of threads is not equal to the number of (logical) cpus 1: and the -pin option is set to auto: will not pin threads to cpus. 1: This can lead to significant performance degradation. 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) 1: Time: 0.015 0.007 198.9 1: (ns/day) (hour/ns) 1: Performance: 46.022 0.521 1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (298 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: 1: NOTE 1 [file spc_and_methane.top, line 33]: 1: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 1: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 1: the time step of 2.0e-03 ps. 1: Maybe you forgot to change the constraints mdp option. 1: 1: Number of degrees of freedom in T-Coupling group System is 18.00 1: 1: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: 1: You are using a plain Coulomb cut-off, which might produce artifacts. 1: You might want to consider using PME electrostatics. 1: 1: 1: 1: There were 2 NOTEs 1: Setting the LD random seed to 1860430783 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: 1: Generated 331705 of the 331705 1-4 parameter combinations 1: 1: Excluding 2 bonded neighbours molecule type 'SOL' 1: 1: Excluding 3 bonded neighbours molecule type 'methane' 1: 1: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 1: 1: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 1: 1: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 1: 1: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 1: 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data 1: [ OK ] GmxApiTest.SystemConstruction (221 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) 1: [----------] 9 tests from GmxApiTest (1615 ms total) 1: 1: [----------] Global test environment tear-down 1: [==========] 9 tests from 1 test suite ran. (1641 ms total) 1: [ PASSED ] 9 tests. 1/96 Test #1: GmxapiExternalInterfaceTests ................. Passed 1.93 sec test 2 Start 2: GmxapiMpiTests 2: Test command: /usr/bin/mpiexec "-n" "2" "/build/reproducible-path/gromacs-2025.1/build/mpi/bin/gmxapi-mpi-test" "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/GmxapiMpiTests.xml" 2: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests 2: Test timeout computed to be: 600 2: [==========] Running 13 tests from 1 test suite. 2: [----------] Global test environment set-up. 2: [----------] 13 tests from GmxApiTest 2: [ RUN ] GmxApiTest.AllContext 2: [ OK ] GmxApiTest.AllContext (33 ms) 2: [ RUN ] GmxApiTest.NullContext 2: [ OK ] GmxApiTest.NullContext (0 ms) 2: [ RUN ] GmxApiTest.MpiWorldContext 2: [ OK ] GmxApiTest.MpiWorldContext (35 ms) 2: [ RUN ] GmxApiTest.MpiSplitContext 2: [ OK ] GmxApiTest.MpiSplitContext (31 ms) 2: [ RUN ] GmxApiTest.ApiRunnerRestrainedMD 2: Setting the LD random seed to 1041954799 2: Setting the LD random seed to -19434690 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: 2: This run will generate roughly 0 Mb of data 2: 2: There were 2 NOTEs 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: 2: There were 2 NOTEs 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: 2: Using 2 MPI processes 2: Using 2 OpenMP threads per MPI process 2: 2: 2: NOTE: The number of threads is not equal to the number of (logical) cpus 2: and the -pin option is set to auto: will not pin threads to cpus. 2: This can lead to significant performance degradation. 2: Consider using -pin on (and -pinoffset in case you run multiple jobs). 2: starting mdrun 'Water and methane' 2: 2 steps, 0.0 ps. 2: 2: Writing final coordinates. 2: 2: NOTE: 48 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) 2: Time: 0.042 0.011 396.7 2: (ns/day) (hour/ns) 2: Performance: 47.646 0.504 2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (335 ms) 2: [ RUN ] GmxApiTest.RunnerBasicMD 2: Setting the LD random seed to -67801057 2: Setting the LD random seed to -687947810 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: 2: There were 2 NOTEs 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: 2: There were 2 NOTEs 2: 2: This run will generate roughly 0 Mb of data 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: 2: Using 2 MPI processes 2: Using 2 OpenMP threads per MPI process 2: 2: 2: NOTE: The number of threads is not equal to the number of (logical) cpus 2: and the -pin option is set to auto: will not pin threads to cpus. 2: This can lead to significant performance degradation. 2: Consider using -pin on (and -pinoffset in case you run multiple jobs). 2: starting mdrun 'Water and methane' 2: 2 steps, 0.0 ps. 2: 2: Writing final coordinates. 2: 2: NOTE: 48 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) 2: Time: 0.036 0.009 396.1 2: (ns/day) (hour/ns) 2: Performance: 55.586 0.432 2: [ OK ] GmxApiTest.RunnerBasicMD (333 ms) 2: [ RUN ] GmxApiTest.RunnerReinitialize 2: Setting the LD random seed to -1074565477 2: Setting the LD random seed to -1398868498 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: 2: There were 2 NOTEs 2: 2: This run will generate roughly 0 Mb of data 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: 2: There were 2 NOTEs 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: 2: Using 2 MPI processes 2: Using 2 OpenMP threads per MPI process 2: 2: 2: NOTE: The number of threads is not equal to the number of (logical) cpus 2: and the -pin option is set to auto: will not pin threads to cpus. 2: This can lead to significant performance degradation. 2: Consider using -pin on (and -pinoffset in case you run multiple jobs). 2: starting mdrun 'Water and methane' 2: 20 steps, 0.0 ps. 2: 2: 2: Received the remote INT/TERM signal, stopping within 200 steps 2: 2: 2: 2: Received the remote INT/TERM signal, stopping within 200 steps 2: 2: 2: Writing final coordinates. 2: 2: NOTE: 46 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) 2: Time: 0.044 0.011 397.5 2: (ns/day) (hour/ns) 2: Performance: 323.374 0.074 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: 2: Using 2 MPI processes 2: Using 2 OpenMP threads per MPI process 2: 2: 2: NOTE: The number of threads is not equal to the number of (logical) cpus 2: and the -pin option is set to auto: will not pin threads to cpus. 2: This can lead to significant performance degradation. 2: Consider using -pin on (and -pinoffset in case you run multiple jobs). 2: starting mdrun 'Water and methane' 2: 20 steps, 0.0 ps. 2: 2: Writing final coordinates. 2: 2: NOTE: 46 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) 2: Time: 0.038 0.010 397.2 2: (ns/day) (hour/ns) 2: Performance: 370.118 0.065 2: [ OK ] GmxApiTest.RunnerReinitialize (323 ms) 2: [ RUN ] GmxApiTest.RunnerChainedMD 2: Setting the LD random seed to -1640370180 2: Setting the LD random seed to 1855971070 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: 2: There were 2 NOTEs 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: 2: There were 2 NOTEs 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: 2: Using 2 MPI processes 2: Using 2 OpenMP threads per MPI process 2: 2: 2: NOTE: The number of threads is not equal to the number of (logical) cpus 2: and the -pin option is set to auto: will not pin threads to cpus. 2: This can lead to significant performance degradation. 2: Consider using -pin on (and -pinoffset in case you run multiple jobs). 2: starting mdrun 'Water and methane' 2: 2 steps, 0.0 ps. 2: 2: Writing final coordinates. 2: 2: NOTE: 48 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) 2: Time: 0.041 0.010 396.8 2: (ns/day) (hour/ns) 2: Performance: 48.881 0.491 2: trr version: GMX_trn_file (single precision) 2: 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 2: trr version: GMX_trn_file (single precision) 2: 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 2: Input file: 2: Run start step 0 2: Run start time 0 ps 2: Step to be made during run 2 2: Runtime for the run 0.00390625 ps 2: Run end step 2 2: Run end time 0.00390625 ps 2: 2: Setting nsteps to 4 2: Input file: 2: Run start step 0 2: Run start time 0 ps 2: Step to be made during run 2 2: Runtime for the run 0.00390625 ps 2: Run end step 2 2: Run end time 0.00390625 ps 2: 2: 2: Output file: 2: Run start step 0 2: Run start time 0 ps 2: Step to be made during run 4 2: Runtime for the run 0.0078125 ps 2: Run end step 4 2: Run end time 0.0078125 ps 2: 2: 2: Output file: 2: Run start step 0 2: Run start time 0 ps 2: Step to be made during run 4 2: Runtime for the run 0.0078125 ps 2: Run end step 4 2: Run end time 0.0078125 ps 2: 2: Setting nsteps to 4 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: 2: Using 2 MPI processes 2: Using 2 OpenMP threads per MPI process 2: 2: 2: NOTE: The number of threads is not equal to the number of (logical) cpus 2: and the -pin option is set to auto: will not pin threads to cpus. 2: This can lead to significant performance degradation. 2: Consider using -pin on (and -pinoffset in case you run multiple jobs). 2: starting mdrun 'Water and methane' 2: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 2: 2: Writing final coordinates. 2: 2: NOTE: 48 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) 2: Time: 0.037 0.009 397.8 2: (ns/day) (hour/ns) 2: Performance: 54.327 0.442 2: 2: 2: [ OK ] GmxApiTest.RunnerChainedMD (299 ms) 2: [ RUN ] GmxApiTest.Status 2: [ OK ] GmxApiTest.Status (0 ms) 2: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient 2: Setting the LD random seed to -604144291 2: Setting the LD random seed to -1225266201 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: 2: There were 2 NOTEs 2: 2: This run will generate roughly 0 Mb of data 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: 2: There were 2 NOTEs 2: 2: This run will generate roughly 0 Mb of data 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 2: Changing nstlist from 10 to 1, rlist from 1.057 to 1 2: 2: Using 2 MPI processes 2: Using 2 OpenMP threads per MPI process 2: 2: 2: NOTE: The number of threads is not equal to the number of (logical) cpus 2: and the -pin option is set to auto: will not pin threads to cpus. 2: This can lead to significant performance degradation. 2: Consider using -pin on (and -pinoffset in case you run multiple jobs). 2: starting mdrun 'Water and methane' 2: 4 steps, 0.0 ps. 2: 2: Writing final coordinates. 2: 2: 2: Dynamic load balancing report: 2: DLB was off during the run due to low measured imbalance. 2: Average load imbalance: 18.9%. 2: The balanceable part of the MD step is 9%, load imbalance is computed from this. 2: Part of the total run time spent waiting due to load imbalance: 1.7%. 2: 2: 2: NOTE: 46 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) 2: Time: 0.046 0.011 397.0 2: (ns/day) (hour/ns) 2: Performance: 73.498 0.327 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 2: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 2: Changing nstlist from 10 to 1, rlist from 1.057 to 1 2: 2: 2: Using 2 MPI processes 2: Using 2 OpenMP threads per MPI process 2: 2: 2: NOTE: The number of threads is not equal to the number of (logical) cpus 2: and the -pin option is set to auto: will not pin threads to cpus. 2: This can lead to significant performance degradation. 2: Consider using -pin on (and -pinoffset in case you run multiple jobs). 2: starting mdrun 'Water and methane' 2: 4 steps, 0.0 ps. 2: 2: 2: Dynamic load balancing report: 2: DLB was off during the run due to low measured imbalance. 2: Average load imbalance: 22.8%. 2: The balanceable part of the MD step is 7%, load imbalance is computed from this. 2: Part of the total run time spent waiting due to load imbalance: 1.7%. 2: 2: 2: NOTE: 47 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) 2: Time: 0.037 0.009 396.2 2: (ns/day) (hour/ns) 2: Performance: 35.889 0.669 2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (360 ms) 2: [ RUN ] GmxApiTest.SystemConstruction 2: Setting the LD random seed to -807670277 2: Setting the LD random seed to 1320402925 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: 2: There were 2 NOTEs 2: 2: This run will generate roughly 0 Mb of data 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: 2: There were 2 NOTEs 2: 2: This run will generate roughly 0 Mb of data 2: [ OK ] GmxApiTest.SystemConstruction (278 ms) 2: [ RUN ] GmxApiTest.SaneVersionComparisons 2: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 2: [ RUN ] GmxApiTest.VersionNamed0_1_Features 2: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) 2: [----------] 13 tests from GmxApiTest (2033 ms total) 2: 2: [----------] Global test environment tear-down 2: [==========] 13 tests from 1 test suite ran. (2061 ms total) 2: [ PASSED ] 13 tests. 2/96 Test #2: GmxapiMpiTests ............................... Passed 2.44 sec test 3 Start 3: GmxapiInternalInterfaceTests 3: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/workflow-details-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/GmxapiInternalInterfaceTests.xml" 3: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests 3: Test timeout computed to be: 600 3: [==========] Running 2 tests from 1 test suite. 3: [----------] Global test environment set-up. 3: [----------] 2 tests from GmxApiTest 3: [ RUN ] GmxApiTest.BuildApiWorkflowImpl 3: Generating 1-4 interactions: fudge = 0.5 3: 3: NOTE 1 [file spc_and_methane.top, line 33]: 3: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 3: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 3: the time step of 2.0e-03 ps. 3: Maybe you forgot to change the constraints mdp option. 3: 3: Number of degrees of freedom in T-Coupling group System is 18.00 3: 3: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: 3: You are using a plain Coulomb cut-off, which might produce artifacts. 3: You might want to consider using PME electrostatics. 3: 3: 3: 3: There were 2 NOTEs 3: Setting the LD random seed to -894574695 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: 3: Generated 331705 of the 331705 1-4 parameter combinations 3: 3: Excluding 2 bonded neighbours molecule type 'SOL' 3: 3: Excluding 3 bonded neighbours molecule type 'methane' 3: 3: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 3: 3: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 3: 3: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 3: 3: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 3: 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data 3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (231 ms) 3: [ RUN ] GmxApiTest.CreateApiWorkflow 3: Generating 1-4 interactions: fudge = 0.5 3: 3: NOTE 1 [file spc_and_methane.top, line 33]: 3: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 3: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 3: the time step of 2.0e-03 ps. 3: Maybe you forgot to change the constraints mdp option. 3: 3: Number of degrees of freedom in T-Coupling group System is 18.00 3: 3: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: 3: You are using a plain Coulomb cut-off, which might produce artifacts. 3: You might want to consider using PME electrostatics. 3: 3: 3: 3: There were 2 NOTEs 3: Setting the LD random seed to -570687778 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: 3: Generated 331705 of the 331705 1-4 parameter combinations 3: 3: Excluding 2 bonded neighbours molecule type 'SOL' 3: 3: Excluding 3 bonded neighbours molecule type 'methane' 3: 3: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 3: 3: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 3: 3: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 3: 3: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 3: 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data 3: [ OK ] GmxApiTest.CreateApiWorkflow (214 ms) 3: [----------] 2 tests from GmxApiTest (445 ms total) 3: 3: [----------] Global test environment tear-down 3: [==========] 2 tests from 1 test suite ran. (472 ms total) 3: [ PASSED ] 2 tests. 3/96 Test #3: GmxapiInternalInterfaceTests ................. Passed 0.76 sec test 4 Start 4: GmxapiInternalsMpiTests 4: Test command: /usr/bin/mpiexec "-n" "2" "/build/reproducible-path/gromacs-2025.1/build/mpi/bin/workflow-details-mpi-test" "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/GmxapiInternalsMpiTests.xml" 4: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests 4: Test timeout computed to be: 600 4: [==========] Running 2 tests from 1 test suite. 4: [----------] Global test environment set-up. 4: [----------] 2 tests from GmxApiTest 4: [ RUN ] GmxApiTest.BuildApiWorkflowImpl 4: Setting the LD random seed to -1208239159 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 4: Setting the LD random seed to -142132229 4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: 4: Excluding 2 bonded neighbours molecule type 'SOL' 4: 4: Excluding 3 bonded neighbours molecule type 'methane' 4: 4: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 4: 4: NOTE 1 [file spc_and_methane.top, line 33]: 4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 4: the time step of 2.0e-03 ps. 4: Maybe you forgot to change the constraints mdp option. 4: 4: Number of degrees of freedom in T-Coupling group System is 18.00 4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 4: 4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 4: 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: 4: This run will generate roughly 0 Mb of data 4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. 4: You might want to consider using PME electrostatics. 4: 4: 4: 4: There were 2 NOTEs 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: 4: Excluding 2 bonded neighbours molecule type 'SOL' 4: 4: Excluding 3 bonded neighbours molecule type 'methane' 4: 4: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 4: 4: NOTE 1 [file spc_and_methane.top, line 33]: 4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 4: the time step of 2.0e-03 ps. 4: Maybe you forgot to change the constraints mdp option. 4: 4: Number of degrees of freedom in T-Coupling group System is 18.00 4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 4: 4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 4: 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: 4: This run will generate roughly 0 Mb of data 4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. 4: You might want to consider using PME electrostatics. 4: 4: 4: 4: There were 2 NOTEs 4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (385 ms) 4: [ RUN ] GmxApiTest.CreateApiWorkflow 4: Setting the LD random seed to -566363393 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 4: Setting the LD random seed to -172230731 4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: 4: Excluding 2 bonded neighbours molecule type 'SOL' 4: 4: Excluding 3 bonded neighbours molecule type 'methane' 4: 4: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 4: 4: NOTE 1 [file spc_and_methane.top, line 33]: 4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 4: the time step of 2.0e-03 ps. 4: Maybe you forgot to change the constraints mdp option. 4: 4: Number of degrees of freedom in T-Coupling group System is 18.00 4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. 4: You might want to consider using PME electrostatics. 4: 4: 4: 4: There were 2 NOTEs 4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 4: 4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 4: 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: 4: This run will generate roughly 0 Mb of data 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: 4: Excluding 2 bonded neighbours molecule type 'SOL' 4: 4: Excluding 3 bonded neighbours molecule type 'methane' 4: 4: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 4: 4: NOTE 1 [file spc_and_methane.top, line 33]: 4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 4: the time step of 2.0e-03 ps. 4: Maybe you forgot to change the constraints mdp option. 4: 4: Number of degrees of freedom in T-Coupling group System is 18.00 4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 4: 4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 4: 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: 4: This run will generate roughly 0 Mb of data 4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. 4: You might want to consider using PME electrostatics. 4: 4: 4: 4: There were 2 NOTEs 4: [ OK ] GmxApiTest.CreateApiWorkflow (394 ms) 4: [----------] 2 tests from GmxApiTest (780 ms total) 4: 4: [----------] Global test environment tear-down 4: [==========] 2 tests from 1 test suite ran. (805 ms total) 4: [ PASSED ] 2 tests. 4/96 Test #4: GmxapiInternalsMpiTests ...................... Passed 1.18 sec test 5 Start 5: NbLibListedForcesTests 5: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/nblib-listed-forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/NbLibListedForcesTests.xml" 5: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests 5: Test timeout computed to be: 600 5: [==========] Running 44 tests from 22 test suites. 5: [----------] Global test environment set-up. 5: [----------] 8 tests from NBlibTest 5: [ RUN ] NBlibTest.BondTypesOperatorEqualWorks 5: [ OK ] NBlibTest.BondTypesOperatorEqualWorks (0 ms) 5: [ RUN ] NBlibTest.BondTypesLessThanWorks 5: [ OK ] NBlibTest.BondTypesLessThanWorks (0 ms) 5: [ RUN ] NBlibTest.CanSplitListedWork 5: [ OK ] NBlibTest.CanSplitListedWork (0 ms) 5: [ RUN ] NBlibTest.ListedForceBuffer 5: [ OK ] NBlibTest.ListedForceBuffer (0 ms) 5: [ RUN ] NBlibTest.ListedForceCalculatorCanConstruct 5: [ OK ] NBlibTest.ListedForceCalculatorCanConstruct (0 ms) 5: [ RUN ] NBlibTest.GmxToNblibConversionAllTypes 5: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (0 ms) 5: [ RUN ] NBlibTest.EndToEndListedComparison 5: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 5: [ RUN ] NBlibTest.shiftForcesAreCorrect 5: [ OK ] NBlibTest.shiftForcesAreCorrect (13 ms) 5: [----------] 8 tests from NBlibTest (14 ms total) 5: 5: [----------] 1 test from Kernels 5: [ RUN ] Kernels.HarmonicScalarKernelCanCompute 5: [ OK ] Kernels.HarmonicScalarKernelCanCompute (0 ms) 5: [----------] 1 test from Kernels (0 ms total) 5: 5: [----------] 1 test from FourCenter 5: [ RUN ] FourCenter.ListedForcesProperDihedralTest 5: [ OK ] FourCenter.ListedForcesProperDihedralTest (0 ms) 5: [----------] 1 test from FourCenter (0 ms total) 5: 5: [----------] 7 tests from ThreeCenter 5: [ RUN ] ThreeCenter.ListedForcesG96AngleTest 5: [ OK ] ThreeCenter.ListedForcesG96AngleTest (0 ms) 5: [ RUN ] ThreeCenter.ListedForcesHarmonicAngleTest 5: [ OK ] ThreeCenter.ListedForcesHarmonicAngleTest (0 ms) 5: [ RUN ] ThreeCenter.ListedForcesLinearAngleTest 5: [ OK ] ThreeCenter.ListedForcesLinearAngleTest (0 ms) 5: [ RUN ] ThreeCenter.ListedForcesCrossBondBondTest 5: [ OK ] ThreeCenter.ListedForcesCrossBondBondTest (0 ms) 5: [ RUN ] ThreeCenter.ListedForcesCrossBondAngleTest 5: [ OK ] ThreeCenter.ListedForcesCrossBondAngleTest (0 ms) 5: [ RUN ] ThreeCenter.ListedForcesQuarticAngleTest 5: [ OK ] ThreeCenter.ListedForcesQuarticAngleTest (0 ms) 5: [ RUN ] ThreeCenter.ListedForcesRestrictedAngleTest 5: [ OK ] ThreeCenter.ListedForcesRestrictedAngleTest (0 ms) 5: [----------] 7 tests from ThreeCenter (0 ms total) 5: 5: [----------] 5 tests from TwoCenter 5: [ RUN ] TwoCenter.ListedForcesHarmonicBondTest 5: [ OK ] TwoCenter.ListedForcesHarmonicBondTest (0 ms) 5: [ RUN ] TwoCenter.ListedForcesG96BondTest 5: [ OK ] TwoCenter.ListedForcesG96BondTest (0 ms) 5: [ RUN ] TwoCenter.ListedForcesCubicBondTest 5: [ OK ] TwoCenter.ListedForcesCubicBondTest (0 ms) 5: [ RUN ] TwoCenter.ListedForcesMorseBondTest 5: [ OK ] TwoCenter.ListedForcesMorseBondTest (0 ms) 5: [ RUN ] TwoCenter.ListedForcesFeneBondTest 5: [ OK ] TwoCenter.ListedForcesFeneBondTest (0 ms) 5: [----------] 5 tests from TwoCenter (0 ms total) 5: 5: [----------] 5 tests from ListedExampleData 5: [ RUN ] ListedExampleData.ComputeHarmonicBondForces 5: [ OK ] ListedExampleData.ComputeHarmonicBondForces (0 ms) 5: [ RUN ] ListedExampleData.ComputeHarmonicBondEnergies 5: [ OK ] ListedExampleData.ComputeHarmonicBondEnergies (0 ms) 5: [ RUN ] ListedExampleData.ComputeHarmonicAngleForces 5: [ OK ] ListedExampleData.ComputeHarmonicAngleForces (0 ms) 5: [ RUN ] ListedExampleData.CanReduceForces 5: [ OK ] ListedExampleData.CanReduceForces (0 ms) 5: [ RUN ] ListedExampleData.CanReduceEnergies 5: [ OK ] ListedExampleData.CanReduceEnergies (0 ms) 5: [----------] 5 tests from ListedExampleData (0 ms total) 5: 5: [----------] 1 test from LinearChainDataFixture 5: [ RUN ] LinearChainDataFixture.Multithreading 5: [ OK ] LinearChainDataFixture.Multithreading (0 ms) 5: [----------] 1 test from LinearChainDataFixture (0 ms total) 5: 5: [----------] 2 tests from ListedShims 5: [ RUN ] ListedShims.ParameterConversion 5: [ OK ] ListedShims.ParameterConversion (0 ms) 5: [ RUN ] ListedShims.GmxToNblibConversion 5: [ OK ] ListedShims.GmxToNblibConversion (0 ms) 5: [----------] 2 tests from ListedShims (0 ms total) 5: 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/0, where TypeParam = nblib::TwoParameterInteraction 5: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/0.SameForcesOnBoth 5: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/0.SameForcesOnBoth (0 ms) 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/0 (0 ms total) 5: 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/1, where TypeParam = nblib::G96BondType 5: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/1.SameForcesOnBoth 5: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/1.SameForcesOnBoth (0 ms) 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/1 (0 ms total) 5: 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/2, where TypeParam = nblib::CubicBondType 5: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/2.SameForcesOnBoth 5: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/2.SameForcesOnBoth (0 ms) 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/2 (0 ms total) 5: 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/3, where TypeParam = nblib::MorseBondType 5: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/3.SameForcesOnBoth 5: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/3.SameForcesOnBoth (0 ms) 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/3 (0 ms total) 5: 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/4, where TypeParam = nblib::TwoParameterInteraction 5: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/4.SameForcesOnBoth 5: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/4.SameForcesOnBoth (0 ms) 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/4 (0 ms total) 5: 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/5, where TypeParam = nblib::AngleInteractionType 5: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/5.SameForcesOnBoth 5: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/5.SameForcesOnBoth (0 ms) 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/5 (0 ms total) 5: 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/6, where TypeParam = nblib::CosineParamAngle 5: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/6.SameForcesOnBoth 5: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/6.SameForcesOnBoth (0 ms) 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/6 (0 ms total) 5: 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/7, where TypeParam = nblib::CosineParamAngle 5: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/7.SameForcesOnBoth 5: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/7.SameForcesOnBoth (0 ms) 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/7 (0 ms total) 5: 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/8, where TypeParam = nblib::TwoParameterInteraction 5: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/8.SameForcesOnBoth 5: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/8.SameForcesOnBoth (0 ms) 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/8 (0 ms total) 5: 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/9, where TypeParam = nblib::QuarticAngle 5: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/9.SameForcesOnBoth 5: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/9.SameForcesOnBoth (0 ms) 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/9 (0 ms total) 5: 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/10, where TypeParam = nblib::CrossBondBond 5: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/10.SameForcesOnBoth 5: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/10.SameForcesOnBoth (0 ms) 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/10 (0 ms total) 5: 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/11, where TypeParam = nblib::CrossBondAngle 5: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/11.SameForcesOnBoth 5: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/11.SameForcesOnBoth (0 ms) 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/11 (0 ms total) 5: 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/12, where TypeParam = nblib::ProperDihedral 5: [ RUN ] CompareEachTypeInNblibAndGmx/NblibGmxListed/12.SameForcesOnBoth 5: [ OK ] CompareEachTypeInNblibAndGmx/NblibGmxListed/12.SameForcesOnBoth (0 ms) 5: [----------] 1 test from CompareEachTypeInNblibAndGmx/NblibGmxListed/12 (0 ms total) 5: 5: [----------] 1 test from ListedTransformations 5: [ RUN ] ListedTransformations.SortInteractionIndices 5: [ OK ] ListedTransformations.SortInteractionIndices (0 ms) 5: [----------] 1 test from ListedTransformations (0 ms total) 5: 5: [----------] Global test environment tear-down 5: [==========] 44 tests from 22 test suites ran. (17 ms total) 5: [ PASSED ] 44 tests. 5/96 Test #5: NbLibListedForcesTests ....................... Passed 0.31 sec test 6 Start 6: NbLibSamplesTestArgon 6: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/argon-forces-integration 6: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples 6: Test timeout computed to be: 1500 6: initial forces on particle 0: x 0.000000 y 0.000000 z 0.000000 6: final forces on particle 0: x -0.412993 y -1.098256 z -0.113191 6: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 6: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 6/96 Test #6: NbLibSamplesTestArgon ........................ Passed 0.26 sec test 7 Start 7: NbLibSamplesTestMethaneWater 7: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/methane-water-integration 7: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples 7: Test timeout computed to be: 1500 7: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 7: final position of particle 9: x 77.358398 y 5.324913 z -80.600098 7/96 Test #7: NbLibSamplesTestMethaneWater ................. Passed 0.26 sec test 8 Start 8: NbLibUtilTests 8: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/nblib-util-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/NbLibUtilTests.xml" 8: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/util/tests 8: Test timeout computed to be: 30 8: [==========] Running 16 tests from 2 test suites. 8: [----------] Global test environment set-up. 8: [----------] 6 tests from NBlibTest 8: [ RUN ] NBlibTest.isRealValued 8: [ OK ] NBlibTest.isRealValued (0 ms) 8: [ RUN ] NBlibTest.checkNumericValuesHasNan 8: [ OK ] NBlibTest.checkNumericValuesHasNan (0 ms) 8: [ RUN ] NBlibTest.checkNumericValuesHasInf 8: [ OK ] NBlibTest.checkNumericValuesHasInf (0 ms) 8: [ RUN ] NBlibTest.GeneratedVelocitiesAreCorrect 8: Velocities were taken from a Maxwell distribution at 300 K 8: [ OK ] NBlibTest.GeneratedVelocitiesAreCorrect (0 ms) 8: [ RUN ] NBlibTest.generateVelocitySize 8: Velocities were taken from a Maxwell distribution at 300 K 8: [ OK ] NBlibTest.generateVelocitySize (0 ms) 8: [ RUN ] NBlibTest.generateVelocityCheckNumbers 8: Velocities were taken from a Maxwell distribution at 300 K 8: [ OK ] NBlibTest.generateVelocityCheckNumbers (0 ms) 8: [----------] 6 tests from NBlibTest (0 ms total) 8: 8: [----------] 10 tests from NblibTraitsUtils 8: [ RUN ] NblibTraitsUtils.FuseTwo 8: [ OK ] NblibTraitsUtils.FuseTwo (0 ms) 8: [ RUN ] NblibTraitsUtils.Fuse 8: [ OK ] NblibTraitsUtils.Fuse (0 ms) 8: [ RUN ] NblibTraitsUtils.Repeat 8: [ OK ] NblibTraitsUtils.Repeat (0 ms) 8: [ RUN ] NblibTraitsUtils.FindIndexTuple1 8: [ OK ] NblibTraitsUtils.FindIndexTuple1 (0 ms) 8: [ RUN ] NblibTraitsUtils.FindIndexTuple2 8: [ OK ] NblibTraitsUtils.FindIndexTuple2 (0 ms) 8: [ RUN ] NblibTraitsUtils.FindIndexTypeList1 8: [ OK ] NblibTraitsUtils.FindIndexTypeList1 (0 ms) 8: [ RUN ] NblibTraitsUtils.FindIndexTypeList2 8: [ OK ] NblibTraitsUtils.FindIndexTypeList2 (0 ms) 8: [ RUN ] NblibTraitsUtils.Contains 8: [ OK ] NblibTraitsUtils.Contains (0 ms) 8: [ RUN ] NblibTraitsUtils.FindIndexTupleRepeated 8: [ OK ] NblibTraitsUtils.FindIndexTupleRepeated (0 ms) 8: [ RUN ] NblibTraitsUtils.FindIndexTypeListRepeated 8: [ OK ] NblibTraitsUtils.FindIndexTypeListRepeated (0 ms) 8: [----------] 10 tests from NblibTraitsUtils (0 ms total) 8: 8: [----------] Global test environment tear-down 8: [==========] 16 tests from 2 test suites ran. (0 ms total) 8: [ PASSED ] 16 tests. 8/96 Test #8: NbLibUtilTests ............................... Passed 0.29 sec test 9 Start 9: NbLibSetupTests 9: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/nblib-setup-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/NbLibSetupTests.xml" 9: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests 9: Test timeout computed to be: 600 9: [==========] Running 57 tests from 3 test suites. 9: [----------] Global test environment set-up. 9: [----------] 41 tests from NBlibTest 9: [ RUN ] NBlibTest.CubicBoxCannotHaveNaN 9: [ OK ] NBlibTest.CubicBoxCannotHaveNaN (0 ms) 9: [ RUN ] NBlibTest.CubicBoxCannotHaveInf 9: [ OK ] NBlibTest.CubicBoxCannotHaveInf (0 ms) 9: [ RUN ] NBlibTest.RectangularBoxCannotHaveNaN 9: [ OK ] NBlibTest.RectangularBoxCannotHaveNaN (0 ms) 9: [ RUN ] NBlibTest.RectangularBoxCannotHaveInf 9: [ OK ] NBlibTest.RectangularBoxCannotHaveInf (0 ms) 9: [ RUN ] NBlibTest.CubicBoxWorks 9: [ OK ] NBlibTest.CubicBoxWorks (0 ms) 9: [ RUN ] NBlibTest.BoxEqual 9: [ OK ] NBlibTest.BoxEqual (0 ms) 9: [ RUN ] NBlibTest.NonBondedForceParamsCorrect 9: [ OK ] NBlibTest.NonBondedForceParamsCorrect (0 ms) 9: [ RUN ] NBlibTest.CanMergeInteractions 9: [ OK ] NBlibTest.CanMergeInteractions (0 ms) 9: [ RUN ] NBlibTest.ParticleTypeNameCanBeConstructed 9: [ OK ] NBlibTest.ParticleTypeNameCanBeConstructed (0 ms) 9: [ RUN ] NBlibTest.ParticleTypeMassCanBeConstructed 9: [ OK ] NBlibTest.ParticleTypeMassCanBeConstructed (0 ms) 9: [ RUN ] NBlibTest.PbcHolderWorks 9: [ OK ] NBlibTest.PbcHolderWorks (0 ms) 9: [ RUN ] NBlibTest.CanConstructMoleculeWithoutChargeOrResidueName 9: [ OK ] NBlibTest.CanConstructMoleculeWithoutChargeOrResidueName (0 ms) 9: [ RUN ] NBlibTest.CanConstructMoleculeWithChargeWithoutResidueName 9: [ OK ] NBlibTest.CanConstructMoleculeWithChargeWithoutResidueName (0 ms) 9: [ RUN ] NBlibTest.CanConstructMoleculeWithoutChargeWithResidueName 9: [ OK ] NBlibTest.CanConstructMoleculeWithoutChargeWithResidueName (0 ms) 9: [ RUN ] NBlibTest.CanConstructMoleculeWithChargeWithResidueName 9: [ OK ] NBlibTest.CanConstructMoleculeWithChargeWithResidueName (0 ms) 9: [ RUN ] NBlibTest.CanGetNumParticlesInMolecule 9: [ OK ] NBlibTest.CanGetNumParticlesInMolecule (0 ms) 9: [ RUN ] NBlibTest.CanConstructExclusionListFromNames 9: [ OK ] NBlibTest.CanConstructExclusionListFromNames (0 ms) 9: [ RUN ] NBlibTest.CanConstructExclusionListFromNamesAndIndicesMixed 9: [ OK ] NBlibTest.CanConstructExclusionListFromNamesAndIndicesMixed (0 ms) 9: [ RUN ] NBlibTest.AtWorks 9: [ OK ] NBlibTest.AtWorks (0 ms) 9: [ RUN ] NBlibTest.AtThrows 9: [ OK ] NBlibTest.AtThrows (0 ms) 9: [ RUN ] NBlibTest.MoleculeThrowsSameParticleTypeNameDifferentMass 9: [ OK ] NBlibTest.MoleculeThrowsSameParticleTypeNameDifferentMass (0 ms) 9: [ RUN ] NBlibTest.MoleculeDontThrowsSameParticleTypeNameDifferentMass 9: [ OK ] NBlibTest.MoleculeDontThrowsSameParticleTypeNameDifferentMass (0 ms) 9: [ RUN ] NBlibTest.MoleculeNoThrowsSameParticleTypeName 9: [ OK ] NBlibTest.MoleculeNoThrowsSameParticleTypeName (0 ms) 9: [ RUN ] NBlibTest.CanAddInteractions 9: [ OK ] NBlibTest.CanAddInteractions (0 ms) 9: [ RUN ] NBlibTest.CanAddUreyBradley 9: [ OK ] NBlibTest.CanAddUreyBradley (0 ms) 9: [ RUN ] NBlibTest.TopologyHasNumParticles 9: [ OK ] NBlibTest.TopologyHasNumParticles (0 ms) 9: [ RUN ] NBlibTest.TopologyHasCharges 9: [ OK ] NBlibTest.TopologyHasCharges (0 ms) 9: [ RUN ] NBlibTest.TopologyHasMasses 9: [ OK ] NBlibTest.TopologyHasMasses (0 ms) 9: [ RUN ] NBlibTest.TopologyHasParticleTypes 9: [ OK ] NBlibTest.TopologyHasParticleTypes (0 ms) 9: [ RUN ] NBlibTest.TopologyHasParticleTypeIds 9: [ OK ] NBlibTest.TopologyHasParticleTypeIds (0 ms) 9: [ RUN ] NBlibTest.TopologyThrowsIdenticalParticleType 9: [ OK ] NBlibTest.TopologyThrowsIdenticalParticleType (0 ms) 9: [ RUN ] NBlibTest.TopologyHasExclusions 9: [ OK ] NBlibTest.TopologyHasExclusions (0 ms) 9: [ RUN ] NBlibTest.TopologyHasSequencing 9: [ OK ] NBlibTest.TopologyHasSequencing (0 ms) 9: [ RUN ] NBlibTest.TopologyCanAggregateBonds 9: [ OK ] NBlibTest.TopologyCanAggregateBonds (0 ms) 9: [ RUN ] NBlibTest.TopologyCanSequencePairIDs 9: [ OK ] NBlibTest.TopologyCanSequencePairIDs (0 ms) 9: [ RUN ] NBlibTest.TopologySequenceIdThrows 9: No particle O-Atom in residue SOL in molecule SOL found 9: [ OK ] NBlibTest.TopologySequenceIdThrows (0 ms) 9: [ RUN ] NBlibTest.TopologyCanEliminateDuplicateBonds 9: [ OK ] NBlibTest.TopologyCanEliminateDuplicateBonds (0 ms) 9: [ RUN ] NBlibTest.TopologyListedInteractions 9: [ OK ] NBlibTest.TopologyListedInteractions (0 ms) 9: [ RUN ] NBlibTest.TopologyListedInteractionsMultipleTypes 9: [ OK ] NBlibTest.TopologyListedInteractionsMultipleTypes (0 ms) 9: [ RUN ] NBlibTest.TopologyInvalidParticleInInteractionThrows 9: No particle Iron in residue SOL in molecule SOL found 9: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 9: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 9: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) 9: [----------] 41 tests from NBlibTest (2 ms total) 9: 9: [----------] 15 tests from NbnxmSetupTest 9: [ RUN ] NbnxmSetupTest.findNumEnergyGroups 9: [ OK ] NbnxmSetupTest.findNumEnergyGroups (0 ms) 9: [ RUN ] NbnxmSetupTest.canTranslateBenchmarkEnumAuto 9: [ OK ] NbnxmSetupTest.canTranslateBenchmarkEnumAuto (0 ms) 9: [ RUN ] NbnxmSetupTest.canTranslateBenchmarkEnumNo 9: [ OK ] NbnxmSetupTest.canTranslateBenchmarkEnumNo (0 ms) 9: [ RUN ] NbnxmSetupTest.canTranslateBenchmarkEnum2XM 9: [ OK ] NbnxmSetupTest.canTranslateBenchmarkEnum2XM (0 ms) 9: [ RUN ] NbnxmSetupTest.canTranslateBenchmarkEnum4XM 9: [ OK ] NbnxmSetupTest.canTranslateBenchmarkEnum4XM (0 ms) 9: [ RUN ] NbnxmSetupTest.CheckKernelSetupThrowsAuto 9: [ OK ] NbnxmSetupTest.CheckKernelSetupThrowsAuto (0 ms) 9: [ RUN ] NbnxmSetupTest.CheckKernelSetupThrowsCount 9: [ OK ] NbnxmSetupTest.CheckKernelSetupThrowsCount (0 ms) 9: [ RUN ] NbnxmSetupTest.canCreateKernelSetupPlain 9: [ OK ] NbnxmSetupTest.canCreateKernelSetupPlain (0 ms) 9: [ RUN ] NbnxmSetupTest.canCreateParticleInfoAllVdv 9: [ OK ] NbnxmSetupTest.canCreateParticleInfoAllVdv (0 ms) 9: [ RUN ] NbnxmSetupTest.ewaldCoeffWorks 9: [ OK ] NbnxmSetupTest.ewaldCoeffWorks (0 ms) 9: [ RUN ] NbnxmSetupTest.updateForcerecWorks 9: [ OK ] NbnxmSetupTest.updateForcerecWorks (0 ms) 9: [ RUN ] NbnxmSetupTest.canCheckKernelSetup 9: [ OK ] NbnxmSetupTest.canCheckKernelSetup (0 ms) 9: [ RUN ] NbnxmSetupTest.cannotCreateKernelSetupCPU2XM 9: [ OK ] NbnxmSetupTest.cannotCreateKernelSetupCPU2XM (0 ms) 9: [ RUN ] NbnxmSetupTest.cannotCreateKernelSetupCPU4XM 9: [ OK ] NbnxmSetupTest.cannotCreateKernelSetupCPU4XM (0 ms) 9: [ RUN ] NbnxmSetupTest.CanCreateNbnxmCPU 9: [ OK ] NbnxmSetupTest.CanCreateNbnxmCPU (0 ms) 9: [----------] 15 tests from NbnxmSetupTest (0 ms total) 9: 9: [----------] 1 test from VirialsTest 9: [ RUN ] VirialsTest.computeVirialTensorWorks 9: [ OK ] VirialsTest.computeVirialTensorWorks (0 ms) 9: [----------] 1 test from VirialsTest (0 ms total) 9: 9: [----------] Global test environment tear-down 9: [==========] 57 tests from 3 test suites ran. (3 ms total) 9: [ PASSED ] 57 tests. 9/96 Test #9: NbLibSetupTests .............................. Passed 0.32 sec test 10 Start 10: NbLibTprTests 10: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/nblib-tpr-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/NbLibTprTests.xml" 10: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests 10: Test timeout computed to be: 30 10: [==========] Running 4 tests from 1 test suite. 10: [----------] Global test environment set-up. 10: [----------] 4 tests from TprReaderTest 10: [ RUN ] TprReaderTest.SimDBTprIsCreated 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_SimDBTprIsCreated_input.mdp]: 10: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 10: that with the Verlet scheme, nstlist has no effect on the accuracy of 10: your simulation. 10: 10: 10: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_SimDBTprIsCreated_input.mdp]: 10: Setting nstcalcenergy (100) equal to nstenergy (4) 10: 10: Number of degrees of freedom in T-Coupling group System is 33.00 10: 10: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_SimDBTprIsCreated_input.mdp]: 10: NVE simulation: will use the initial temperature of 68.810 K for 10: determining the Verlet buffer size 10: 10: 10: There were 3 NOTEs 10: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_SimDBTprIsCreated.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 10: Generated 1 of the 1 non-bonded parameter combinations 10: 10: Excluding 1 bonded neighbours molecule type 'Argon' 10: 10: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 10: 10: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 10: 10: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 10: 10: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 10: 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data 10: [ OK ] TprReaderTest.SimDBTprIsCreated (10 ms) 10: [ RUN ] TprReaderTest.Spc2Reads 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: 10: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 10: that with the Verlet scheme, nstlist has no effect on the accuracy of 10: your simulation. 10: 10: 10: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: 10: Setting nstcalcenergy (100) equal to nstenergy (4) 10: 10: Generating 1-4 interactions: fudge = 0.5 10: Number of degrees of freedom in T-Coupling group System is 9.00 10: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 10: 10: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: 10: NVE simulation: will use the initial temperature of 2573.591 K for 10: determining the Verlet buffer size 10: 10: 10: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: 10: You are using a plain Coulomb cut-off, which might produce artifacts. 10: You might want to consider using PME electrostatics. 10: 10: 10: 10: There were 4 NOTEs 10: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 10: Generated 3 of the 3 non-bonded parameter combinations 10: 10: Generated 3 of the 3 1-4 parameter combinations 10: 10: Excluding 2 bonded neighbours molecule type 'SOL' 10: 10: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 10: 10: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 10: 10: Calculated rlist for 1x1 atom pair-list as 0.906 nm, buffer size 0.206 nm 10: 10: Set rlist, assuming 4x4 atom pair-list, to 0.892 nm, buffer size 0.192 nm 10: 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data 10: [ OK ] TprReaderTest.Spc2Reads (7 ms) 10: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: 10: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 10: that with the Verlet scheme, nstlist has no effect on the accuracy of 10: your simulation. 10: 10: 10: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: 10: Setting nstcalcenergy (100) equal to nstenergy (4) 10: 10: Number of degrees of freedom in T-Coupling group System is 33.00 10: 10: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: 10: NVE simulation: will use the initial temperature of 68.810 K for 10: determining the Verlet buffer size 10: 10: 10: There were 3 NOTEs 10: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 10: Generated 1 of the 1 non-bonded parameter combinations 10: 10: Excluding 1 bonded neighbours molecule type 'Argon' 10: 10: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 10: 10: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 10: 10: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 10: 10: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 10: 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data 10: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (7 ms) 10: [ RUN ] TprReaderTest.FCfromTprDataWorks 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: 10: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 10: that with the Verlet scheme, nstlist has no effect on the accuracy of 10: your simulation. 10: 10: 10: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: 10: Setting nstcalcenergy (100) equal to nstenergy (4) 10: 10: Number of degrees of freedom in T-Coupling group System is 33.00 10: 10: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: 10: NVE simulation: will use the initial temperature of 68.810 K for 10: determining the Verlet buffer size 10: 10: 10: There were 3 NOTEs 10: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 10: Generated 1 of the 1 non-bonded parameter combinations 10: 10: Excluding 1 bonded neighbours molecule type 'Argon' 10: 10: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 10: 10: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 10: 10: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 10: 10: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 10: 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data 10: [ OK ] TprReaderTest.FCfromTprDataWorks (7 ms) 10: [----------] 4 tests from TprReaderTest (34 ms total) 10: 10: [----------] Global test environment tear-down 10: [==========] 4 tests from 1 test suite ran. (64 ms total) 10: [ PASSED ] 4 tests. 10/96 Test #10: NbLibTprTests ................................ Passed 0.36 sec test 11 Start 11: NbLibIntegrationTests 11: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/nblib-integration-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/NbLibIntegrationTests.xml" 11: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests 11: Test timeout computed to be: 600 11: [==========] Running 20 tests from 1 test suite. 11: [----------] Global test environment set-up. 11: [----------] 20 tests from NBlibTest 11: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute 11: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) 11: [ RUN ] NBlibTest.ArgonVirialsAreCorrect 11: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 11: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect 11: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (0 ms) 11: [ RUN ] NBlibTest.SpcMethanolEnergiesAreCorrect 11: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (0 ms) 11: [ RUN ] NBlibTest.SpcMethanolForcesAreCorrect 11: [ OK ] NBlibTest.SpcMethanolForcesAreCorrect (0 ms) 11: [ RUN ] NBlibTest.ExpectedNumberOfForces 11: [ OK ] NBlibTest.ExpectedNumberOfForces (0 ms) 11: [ RUN ] NBlibTest.CanIntegrateSystem 11: [ OK ] NBlibTest.CanIntegrateSystem (0 ms) 11: [ RUN ] NBlibTest.UpdateChangesForces 11: [ OK ] NBlibTest.UpdateChangesForces (0 ms) 11: [ RUN ] NBlibTest.ArgonOplsaForcesAreCorrect 11: [ OK ] NBlibTest.ArgonOplsaForcesAreCorrect (0 ms) 11: [ RUN ] NBlibTest.ArgonGromos43A1ForcesAreCorrect 11: [ OK ] NBlibTest.ArgonGromos43A1ForcesAreCorrect (0 ms) 11: [ RUN ] NBlibTest.CanConstructSimulationState 11: [ OK ] NBlibTest.CanConstructSimulationState (0 ms) 11: [ RUN ] NBlibTest.SimulationStateThrowsCoordinateNAN 11: [ OK ] NBlibTest.SimulationStateThrowsCoordinateNAN (0 ms) 11: [ RUN ] NBlibTest.SimulationStateThrowsCoordinateINF 11: [ OK ] NBlibTest.SimulationStateThrowsCoordinateINF (0 ms) 11: [ RUN ] NBlibTest.SimulationStateThrowsVelocityNAN 11: [ OK ] NBlibTest.SimulationStateThrowsVelocityNAN (0 ms) 11: [ RUN ] NBlibTest.SimulationStateThrowsVelocityINF 11: [ OK ] NBlibTest.SimulationStateThrowsVelocityINF (0 ms) 11: [ RUN ] NBlibTest.SimulationStateCanMove 11: [ OK ] NBlibTest.SimulationStateCanMove (0 ms) 11: [ RUN ] NBlibTest.SimulationStateCanAssign 11: [ OK ] NBlibTest.SimulationStateCanAssign (0 ms) 11: [ RUN ] NBlibTest.SimulationStateHasBox 11: [ OK ] NBlibTest.SimulationStateHasBox (0 ms) 11: [ RUN ] NBlibTest.SimulationStateHasCorrectCoordinates 11: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 11: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 11: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) 11: [----------] 20 tests from NBlibTest (5 ms total) 11: 11: [----------] Global test environment tear-down 11: [==========] 20 tests from 1 test suite ran. (5 ms total) 11: [ PASSED ] 20 tests. 11/96 Test #11: NbLibIntegrationTests ........................ Passed 0.30 sec test 12 Start 12: NbLibIntegratorTests 12: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/nblib-integrator-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/NbLibIntegratorTests.xml" 12: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests 12: Test timeout computed to be: 600 12: [==========] Running 1 test from 1 test suite. 12: [----------] Global test environment set-up. 12: [----------] 1 test from NBlibTest 12: [ RUN ] NBlibTest.IntegratorWorks 12: [ OK ] NBlibTest.IntegratorWorks (0 ms) 12: [----------] 1 test from NBlibTest (0 ms total) 12: 12: [----------] Global test environment tear-down 12: [==========] 1 test from 1 test suite ran. (0 ms total) 12: [ PASSED ] 1 test. 12/96 Test #12: NbLibIntegratorTests ......................... Passed 0.29 sec test 13 Start 13: TestUtilsUnitTests 13: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/testutils-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/TestUtilsUnitTests.xml" 13: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests 13: Test timeout computed to be: 30 13: [==========] Running 75 tests from 7 test suites. 13: [----------] Global test environment set-up. 13: [----------] 10 tests from InteractiveTestHelperTest 13: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession 13: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (0 ms) 13: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 13: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 13: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput 13: [ OK ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput (0 ms) 13: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput 13: [ OK ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput (0 ms) 13: [ RUN ] InteractiveTestHelperTest.DetectsIncorrectOutput 13: [ OK ] InteractiveTestHelperTest.DetectsIncorrectOutput (0 ms) 13: [ RUN ] InteractiveTestHelperTest.DetectsMissingOutput 13: [ OK ] InteractiveTestHelperTest.DetectsMissingOutput (0 ms) 13: [ RUN ] InteractiveTestHelperTest.DetectsMissingFinalOutput 13: [ OK ] InteractiveTestHelperTest.DetectsMissingFinalOutput (0 ms) 13: [ RUN ] InteractiveTestHelperTest.DetectsExtraOutput 13: [ OK ] InteractiveTestHelperTest.DetectsExtraOutput (0 ms) 13: [ RUN ] InteractiveTestHelperTest.DetectsMissingInput 13: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 13: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 13: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) 13: [----------] 10 tests from InteractiveTestHelperTest (2 ms total) 13: 13: [----------] 10 tests from NameOfTestFromTupleTest 13: [ RUN ] NameOfTestFromTupleTest.WorksWithEmptyTuple 13: [ OK ] NameOfTestFromTupleTest.WorksWithEmptyTuple (0 ms) 13: [ RUN ] NameOfTestFromTupleTest.WorksWithFormatFunction 13: [ OK ] NameOfTestFromTupleTest.WorksWithFormatFunction (0 ms) 13: [ RUN ] NameOfTestFromTupleTest.WorksWithFormatFunctionOfEnumVariable 13: [ OK ] NameOfTestFromTupleTest.WorksWithFormatFunctionOfEnumVariable (0 ms) 13: [ RUN ] NameOfTestFromTupleTest.RejectsNullptrFormatFunction 13: [ OK ] NameOfTestFromTupleTest.RejectsNullptrFormatFunction (0 ms) 13: [ RUN ] NameOfTestFromTupleTest.WorksWithFormatLambda 13: [ OK ] NameOfTestFromTupleTest.WorksWithFormatLambda (0 ms) 13: [ RUN ] NameOfTestFromTupleTest.WorksWithUseStringFormat 13: [ OK ] NameOfTestFromTupleTest.WorksWithUseStringFormat (0 ms) 13: [ RUN ] NameOfTestFromTupleTest.WorksWithPrefixFormatter 13: [ OK ] NameOfTestFromTupleTest.WorksWithPrefixFormatter (0 ms) 13: [ RUN ] NameOfTestFromTupleTest.WorksWithFormatFunctor 13: [ OK ] NameOfTestFromTupleTest.WorksWithFormatFunctor (0 ms) 13: [ RUN ] NameOfTestFromTupleTest.WorksWithFormatFromEnumerationArray 13: [ OK ] NameOfTestFromTupleTest.WorksWithFormatFromEnumerationArray (0 ms) 13: [ RUN ] NameOfTestFromTupleTest.WorksWithMixtureOfFormatters 13: [ OK ] NameOfTestFromTupleTest.WorksWithMixtureOfFormatters (0 ms) 13: [----------] 10 tests from NameOfTestFromTupleTest (0 ms total) 13: 13: [----------] 3 tests from RefDataFilenameMakerTest 13: [ RUN ] RefDataFilenameMakerTest.WorksWithFormatFunction 13: [ OK ] RefDataFilenameMakerTest.WorksWithFormatFunction (0 ms) 13: [ RUN ] RefDataFilenameMakerTest.WorksWithMixtureOfFormatters 13: [ OK ] RefDataFilenameMakerTest.WorksWithMixtureOfFormatters (0 ms) 13: [ RUN ] RefDataFilenameMakerTest.WorksWithToEmpty 13: [ OK ] RefDataFilenameMakerTest.WorksWithToEmpty (0 ms) 13: [----------] 3 tests from RefDataFilenameMakerTest (0 ms total) 13: 13: [----------] 37 tests from ReferenceDataTest 13: [ RUN ] ReferenceDataTest.HandlesSimpleData 13: [ OK ] ReferenceDataTest.HandlesSimpleData (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesFloatingPointData 13: [ OK ] ReferenceDataTest.HandlesFloatingPointData (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesPresenceChecks 13: [ OK ] ReferenceDataTest.HandlesPresenceChecks (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesStringBlockData 13: [ OK ] ReferenceDataTest.HandlesStringBlockData (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesVectorData 13: [ OK ] ReferenceDataTest.HandlesVectorData (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesSequenceData 13: [ OK ] ReferenceDataTest.HandlesSequenceData (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesSequenceOfCustomData 13: [ OK ] ReferenceDataTest.HandlesSequenceOfCustomData (0 ms) 13: [ RUN ] ReferenceDataTest.CheckSequenceArrayRef 13: [ OK ] ReferenceDataTest.CheckSequenceArrayRef (0 ms) 13: [ RUN ] ReferenceDataTest.CheckSequenceArrayRefHandlesIncorrectData 13: [ OK ] ReferenceDataTest.CheckSequenceArrayRefHandlesIncorrectData (0 ms) 13: [ RUN ] ReferenceDataTest.CheckSequenceArrayRefHandlesSequenceOfCustomData 13: [ OK ] ReferenceDataTest.CheckSequenceArrayRefHandlesSequenceOfCustomData (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesIncorrectData 13: [ OK ] ReferenceDataTest.HandlesIncorrectData (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesIncorrectDataType 13: [ OK ] ReferenceDataTest.HandlesIncorrectDataType (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesMissingData 13: [ OK ] ReferenceDataTest.HandlesMissingData (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUncheckedData 13: [ OK ] ReferenceDataTest.HandlesUncheckedData (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInSequence 13: [ OK ] ReferenceDataTest.HandlesUncheckedDataInSequence (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInCompound 13: [ OK ] ReferenceDataTest.HandlesUncheckedDataInCompound (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesAnys 13: [ OK ] ReferenceDataTest.HandlesAnys (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesKeyValueTree 13: [ OK ] ReferenceDataTest.HandlesKeyValueTree (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeExtraKey 13: [ OK ] ReferenceDataTest.HandlesKeyValueTreeExtraKey (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeMissingKey 13: [ OK ] ReferenceDataTest.HandlesKeyValueTreeMissingKey (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectValue 13: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectValue (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectType 13: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectType (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesMissingReferenceDataFile 13: [ OK ] ReferenceDataTest.HandlesMissingReferenceDataFile (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesSpecialCharactersInStrings 13: [ OK ] ReferenceDataTest.HandlesSpecialCharactersInStrings (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace 13: [ OK ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesEmptyStrings 13: [ OK ] ReferenceDataTest.HandlesEmptyStrings (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock 13: [ OK ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesSequenceItemIndices 13: [ OK ] ReferenceDataTest.HandlesSequenceItemIndices (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData 13: [ OK ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesMultipleNullIds 13: [ OK ] ReferenceDataTest.HandlesMultipleNullIds (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesMultipleComparisonsAgainstNullIds 13: [ OK ] ReferenceDataTest.HandlesMultipleComparisonsAgainstNullIds (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesReadingValues 13: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) 13: [----------] 37 tests from ReferenceDataTest (7 ms total) 13: 13: [----------] 7 tests from FloatingPointDifferenceTest 13: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues 13: [ OK ] FloatingPointDifferenceTest.HandlesEqualValues (0 ms) 13: [ RUN ] FloatingPointDifferenceTest.HandlesFloatValues 13: [ OK ] FloatingPointDifferenceTest.HandlesFloatValues (0 ms) 13: [ RUN ] FloatingPointDifferenceTest.HandlesZerosOfDifferentSign 13: [ OK ] FloatingPointDifferenceTest.HandlesZerosOfDifferentSign (0 ms) 13: [ RUN ] FloatingPointDifferenceTest.HandlesSignComparisonWithZero 13: [ OK ] FloatingPointDifferenceTest.HandlesSignComparisonWithZero (0 ms) 13: [ RUN ] FloatingPointDifferenceTest.HandlesUlpDifferences 13: [ OK ] FloatingPointDifferenceTest.HandlesUlpDifferences (0 ms) 13: [ RUN ] FloatingPointDifferenceTest.HandlesUlpDifferenceAcrossZero 13: [ OK ] FloatingPointDifferenceTest.HandlesUlpDifferenceAcrossZero (0 ms) 13: [ RUN ] FloatingPointDifferenceTest.HandlesNaN 13: [ OK ] FloatingPointDifferenceTest.HandlesNaN (0 ms) 13: [----------] 7 tests from FloatingPointDifferenceTest (0 ms total) 13: 13: [----------] 4 tests from FloatingPointToleranceTest 13: [ RUN ] FloatingPointToleranceTest.UlpTolerance 13: [ OK ] FloatingPointToleranceTest.UlpTolerance (0 ms) 13: [ RUN ] FloatingPointToleranceTest.RelativeToleranceAsFloatingPoint 13: [ OK ] FloatingPointToleranceTest.RelativeToleranceAsFloatingPoint (0 ms) 13: [ RUN ] FloatingPointToleranceTest.RelativeToleranceAsUlp 13: [ OK ] FloatingPointToleranceTest.RelativeToleranceAsUlp (0 ms) 13: [ RUN ] FloatingPointToleranceTest.DefaultFloatTolerance 13: [ OK ] FloatingPointToleranceTest.DefaultFloatTolerance (0 ms) 13: [----------] 4 tests from FloatingPointToleranceTest (0 ms total) 13: 13: [----------] 4 tests from XvgTests 13: [ RUN ] XvgTests.CreateFile 13: [ OK ] XvgTests.CreateFile (0 ms) 13: [ RUN ] XvgTests.CheckMissing 13: [ OK ] XvgTests.CheckMissing (0 ms) 13: [ RUN ] XvgTests.CheckExtra 13: [ OK ] XvgTests.CheckExtra (0 ms) 13: [ RUN ] XvgTests.ReadIncorrect 13: [ OK ] XvgTests.ReadIncorrect (0 ms) 13: [----------] 4 tests from XvgTests (1 ms total) 13: 13: [----------] Global test environment tear-down 13: [==========] 75 tests from 7 test suites ran. (12 ms total) 13: [ PASSED ] 75 tests. 13/96 Test #13: TestUtilsUnitTests ........................... Passed 0.30 sec test 14 Start 14: TestUtilsMpiUnitTests 14: Test command: /usr/bin/mpiexec "-n" "2" "/build/reproducible-path/gromacs-2025.1/build/mpi/bin/testutils-mpi-test" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/TestUtilsMpiUnitTests.xml" 14: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests 14: Test timeout computed to be: 30 14: [==========] Running 1 test from 1 test suite. 14: [----------] Global test environment set-up. 14: [----------] 1 test from MpiSelfTest 14: [ RUN ] MpiSelfTest.Runs 14: [ OK ] MpiSelfTest.Runs (0 ms) 14: [----------] 1 test from MpiSelfTest (0 ms total) 14: 14: [----------] Global test environment tear-down 14: [==========] 1 test from 1 test suite ran. (0 ms total) 14: [ PASSED ] 1 test. 14/96 Test #14: TestUtilsMpiUnitTests ........................ Passed 0.38 sec test 15 Start 15: UtilityUnitTests 15: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/utility-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/UtilityUnitTests.xml" 15: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests 15: Test timeout computed to be: 30 15: [==========] Running 420 tests from 65 test suites. 15: [----------] Global test environment set-up. 15: [----------] 6 tests from AllocatorTest/0, where TypeParam = gmx::Allocator 15: [ RUN ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment 15: [ OK ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment (0 ms) 15: [ RUN ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment 15: [ OK ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment (0 ms) 15: [ RUN ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment 15: [ OK ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment (0 ms) 15: [ RUN ] AllocatorTest/0.Move 15: [ OK ] AllocatorTest/0.Move (0 ms) 15: [ RUN ] AllocatorTest/0.StatelessAllocatorUsesNoMemory 15: [ OK ] AllocatorTest/0.StatelessAllocatorUsesNoMemory (0 ms) 15: [ RUN ] AllocatorTest/0.Comparison 15: [ OK ] AllocatorTest/0.Comparison (0 ms) 15: [----------] 6 tests from AllocatorTest/0 (0 ms total) 15: 15: [----------] 6 tests from AllocatorTest/1, where TypeParam = gmx::Allocator 15: [ RUN ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment 15: [ OK ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment (0 ms) 15: [ RUN ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment 15: [ OK ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment (0 ms) 15: [ RUN ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment 15: [ OK ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment (0 ms) 15: [ RUN ] AllocatorTest/1.Move 15: [ OK ] AllocatorTest/1.Move (0 ms) 15: [ RUN ] AllocatorTest/1.StatelessAllocatorUsesNoMemory 15: [ OK ] AllocatorTest/1.StatelessAllocatorUsesNoMemory (0 ms) 15: [ RUN ] AllocatorTest/1.Comparison 15: [ OK ] AllocatorTest/1.Comparison (0 ms) 15: [----------] 6 tests from AllocatorTest/1 (0 ms total) 15: 15: [----------] 6 tests from AllocatorTest/2, where TypeParam = gmx::Allocator 15: [ RUN ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment 15: [ OK ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment (0 ms) 15: [ RUN ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment 15: [ OK ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment (0 ms) 15: [ RUN ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment 15: [ OK ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment (0 ms) 15: [ RUN ] AllocatorTest/2.Move 15: [ OK ] AllocatorTest/2.Move (0 ms) 15: [ RUN ] AllocatorTest/2.StatelessAllocatorUsesNoMemory 15: [ OK ] AllocatorTest/2.StatelessAllocatorUsesNoMemory (0 ms) 15: [ RUN ] AllocatorTest/2.Comparison 15: [ OK ] AllocatorTest/2.Comparison (0 ms) 15: [----------] 6 tests from AllocatorTest/2 (0 ms total) 15: 15: [----------] 6 tests from AllocatorTest/3, where TypeParam = gmx::Allocator 15: [ RUN ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment 15: [ OK ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment (0 ms) 15: [ RUN ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment 15: [ OK ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment (0 ms) 15: [ RUN ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment 15: [ OK ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment (0 ms) 15: [ RUN ] AllocatorTest/3.Move 15: [ OK ] AllocatorTest/3.Move (0 ms) 15: [ RUN ] AllocatorTest/3.StatelessAllocatorUsesNoMemory 15: [ OK ] AllocatorTest/3.StatelessAllocatorUsesNoMemory (0 ms) 15: [ RUN ] AllocatorTest/3.Comparison 15: [ OK ] AllocatorTest/3.Comparison (0 ms) 15: [----------] 6 tests from AllocatorTest/3 (0 ms total) 15: 15: [----------] 6 tests from AllocatorTest/4, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 15: [ RUN ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment 15: [ OK ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment (0 ms) 15: [ RUN ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment 15: [ OK ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment (0 ms) 15: [ RUN ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment 15: [ OK ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment (0 ms) 15: [ RUN ] AllocatorTest/4.Move 15: [ OK ] AllocatorTest/4.Move (0 ms) 15: [ RUN ] AllocatorTest/4.StatelessAllocatorUsesNoMemory 15: [ OK ] AllocatorTest/4.StatelessAllocatorUsesNoMemory (0 ms) 15: [ RUN ] AllocatorTest/4.Comparison 15: [ OK ] AllocatorTest/4.Comparison (0 ms) 15: [----------] 6 tests from AllocatorTest/4 (0 ms total) 15: 15: [----------] 6 tests from AllocatorTest/5, where TypeParam = gmx::Allocator, gmx::PageAlignedAllocationPolicy> 15: [ RUN ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment 15: [ OK ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment (0 ms) 15: [ RUN ] AllocatorTest/5.VectorAllocatesAndResizesWithAlignment 15: [ OK ] AllocatorTest/5.VectorAllocatesAndResizesWithAlignment (0 ms) 15: [ RUN ] AllocatorTest/5.VectorAllocatesAndReservesWithAlignment 15: [ OK ] AllocatorTest/5.VectorAllocatesAndReservesWithAlignment (0 ms) 15: [ RUN ] AllocatorTest/5.Move 15: [ OK ] AllocatorTest/5.Move (0 ms) 15: [ RUN ] AllocatorTest/5.StatelessAllocatorUsesNoMemory 15: [ OK ] AllocatorTest/5.StatelessAllocatorUsesNoMemory (0 ms) 15: [ RUN ] AllocatorTest/5.Comparison 15: [ OK ] AllocatorTest/5.Comparison (0 ms) 15: [----------] 6 tests from AllocatorTest/5 (0 ms total) 15: 15: [----------] 1 test from AllocatorUntypedTest 15: [ RUN ] AllocatorUntypedTest.Comparison 15: [ OK ] AllocatorUntypedTest.Comparison (0 ms) 15: [----------] 1 test from AllocatorUntypedTest (0 ms total) 15: 15: [----------] 4 tests from EmptyArrayRefTest 15: [ RUN ] EmptyArrayRefTest.IsEmpty 15: [ OK ] EmptyArrayRefTest.IsEmpty (0 ms) 15: [ RUN ] EmptyArrayRefTest.ConstructFromNullptrIsEmpty 15: [ OK ] EmptyArrayRefTest.ConstructFromNullptrIsEmpty (0 ms) 15: [ RUN ] EmptyArrayRefTest.arrayRefFromArrayIsEmptyForNullptr 15: [ OK ] EmptyArrayRefTest.arrayRefFromArrayIsEmptyForNullptr (0 ms) 15: [ RUN ] EmptyArrayRefTest.arrayRefFromArrayIsEmptyForSizeNull 15: [ OK ] EmptyArrayRefTest.arrayRefFromArrayIsEmptyForSizeNull (0 ms) 15: [----------] 4 tests from EmptyArrayRefTest (0 ms total) 15: 15: [----------] 1 test from EmptyConstArrayRefTest 15: [ RUN ] EmptyConstArrayRefTest.IsEmpty 15: [ OK ] EmptyConstArrayRefTest.IsEmpty (0 ms) 15: [----------] 1 test from EmptyConstArrayRefTest (0 ms total) 15: 15: [----------] 9 tests from ArrayRefTest/0, where TypeParam = gmx::ArrayRef 15: [ RUN ] ArrayRefTest/0.MakeWithAssignmentWorks 15: [ OK ] ArrayRefTest/0.MakeWithAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/0.MakeWithNonConstAssignmentWorks 15: [ OK ] ArrayRefTest/0.MakeWithNonConstAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/0.ConstructWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/0.ConstructWithTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/0.ConstructWithNonConstTemplateConstructorWorks 15: [ OK ] ArrayRefTest/0.ConstructWithNonConstTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/0.ConstructFromPointersWorks 15: [ OK ] ArrayRefTest/0.ConstructFromPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/0.ConstructFromNonConstPointersWorks 15: [ OK ] ArrayRefTest/0.ConstructFromNonConstPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/0.ConstructFromVectorWorks 15: [ OK ] ArrayRefTest/0.ConstructFromVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/0.ConstructFromNonConstVectorWorks 15: [ OK ] ArrayRefTest/0.ConstructFromNonConstVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/0.ConstructFromStructFieldWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/0.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 15: [----------] 9 tests from ArrayRefTest/0 (0 ms total) 15: 15: [----------] 9 tests from ArrayRefTest/1, where TypeParam = gmx::ArrayRef 15: [ RUN ] ArrayRefTest/1.MakeWithAssignmentWorks 15: [ OK ] ArrayRefTest/1.MakeWithAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/1.MakeWithNonConstAssignmentWorks 15: [ OK ] ArrayRefTest/1.MakeWithNonConstAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/1.ConstructWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/1.ConstructWithTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/1.ConstructWithNonConstTemplateConstructorWorks 15: [ OK ] ArrayRefTest/1.ConstructWithNonConstTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/1.ConstructFromPointersWorks 15: [ OK ] ArrayRefTest/1.ConstructFromPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/1.ConstructFromNonConstPointersWorks 15: [ OK ] ArrayRefTest/1.ConstructFromNonConstPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/1.ConstructFromVectorWorks 15: [ OK ] ArrayRefTest/1.ConstructFromVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/1.ConstructFromNonConstVectorWorks 15: [ OK ] ArrayRefTest/1.ConstructFromNonConstVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/1.ConstructFromStructFieldWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/1.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 15: [----------] 9 tests from ArrayRefTest/1 (0 ms total) 15: 15: [----------] 9 tests from ArrayRefTest/2, where TypeParam = gmx::ArrayRef 15: [ RUN ] ArrayRefTest/2.MakeWithAssignmentWorks 15: [ OK ] ArrayRefTest/2.MakeWithAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/2.MakeWithNonConstAssignmentWorks 15: [ OK ] ArrayRefTest/2.MakeWithNonConstAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/2.ConstructWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/2.ConstructWithTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/2.ConstructWithNonConstTemplateConstructorWorks 15: [ OK ] ArrayRefTest/2.ConstructWithNonConstTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/2.ConstructFromPointersWorks 15: [ OK ] ArrayRefTest/2.ConstructFromPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/2.ConstructFromNonConstPointersWorks 15: [ OK ] ArrayRefTest/2.ConstructFromNonConstPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/2.ConstructFromVectorWorks 15: [ OK ] ArrayRefTest/2.ConstructFromVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/2.ConstructFromNonConstVectorWorks 15: [ OK ] ArrayRefTest/2.ConstructFromNonConstVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/2.ConstructFromStructFieldWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/2.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 15: [----------] 9 tests from ArrayRefTest/2 (0 ms total) 15: 15: [----------] 9 tests from ArrayRefTest/3, where TypeParam = gmx::ArrayRef 15: [ RUN ] ArrayRefTest/3.MakeWithAssignmentWorks 15: [ OK ] ArrayRefTest/3.MakeWithAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/3.MakeWithNonConstAssignmentWorks 15: [ OK ] ArrayRefTest/3.MakeWithNonConstAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/3.ConstructWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/3.ConstructWithTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/3.ConstructWithNonConstTemplateConstructorWorks 15: [ OK ] ArrayRefTest/3.ConstructWithNonConstTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/3.ConstructFromPointersWorks 15: [ OK ] ArrayRefTest/3.ConstructFromPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/3.ConstructFromNonConstPointersWorks 15: [ OK ] ArrayRefTest/3.ConstructFromNonConstPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/3.ConstructFromVectorWorks 15: [ OK ] ArrayRefTest/3.ConstructFromVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/3.ConstructFromNonConstVectorWorks 15: [ OK ] ArrayRefTest/3.ConstructFromNonConstVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/3.ConstructFromStructFieldWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/3.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 15: [----------] 9 tests from ArrayRefTest/3 (0 ms total) 15: 15: [----------] 9 tests from ArrayRefTest/4, where TypeParam = gmx::ArrayRef 15: [ RUN ] ArrayRefTest/4.MakeWithAssignmentWorks 15: [ OK ] ArrayRefTest/4.MakeWithAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/4.MakeWithNonConstAssignmentWorks 15: [ OK ] ArrayRefTest/4.MakeWithNonConstAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/4.ConstructWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/4.ConstructWithTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/4.ConstructWithNonConstTemplateConstructorWorks 15: [ OK ] ArrayRefTest/4.ConstructWithNonConstTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/4.ConstructFromPointersWorks 15: [ OK ] ArrayRefTest/4.ConstructFromPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/4.ConstructFromNonConstPointersWorks 15: [ OK ] ArrayRefTest/4.ConstructFromNonConstPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/4.ConstructFromVectorWorks 15: [ OK ] ArrayRefTest/4.ConstructFromVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/4.ConstructFromNonConstVectorWorks 15: [ OK ] ArrayRefTest/4.ConstructFromNonConstVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/4.ConstructFromStructFieldWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/4.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 15: [----------] 9 tests from ArrayRefTest/4 (0 ms total) 15: 15: [----------] 9 tests from ArrayRefTest/5, where TypeParam = gmx::ArrayRef 15: [ RUN ] ArrayRefTest/5.MakeWithAssignmentWorks 15: [ OK ] ArrayRefTest/5.MakeWithAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/5.MakeWithNonConstAssignmentWorks 15: [ OK ] ArrayRefTest/5.MakeWithNonConstAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/5.ConstructWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/5.ConstructWithTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/5.ConstructWithNonConstTemplateConstructorWorks 15: [ OK ] ArrayRefTest/5.ConstructWithNonConstTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/5.ConstructFromPointersWorks 15: [ OK ] ArrayRefTest/5.ConstructFromPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/5.ConstructFromNonConstPointersWorks 15: [ OK ] ArrayRefTest/5.ConstructFromNonConstPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/5.ConstructFromVectorWorks 15: [ OK ] ArrayRefTest/5.ConstructFromVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/5.ConstructFromNonConstVectorWorks 15: [ OK ] ArrayRefTest/5.ConstructFromNonConstVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/5.ConstructFromStructFieldWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/5.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 15: [----------] 9 tests from ArrayRefTest/5 (0 ms total) 15: 15: [----------] 9 tests from ArrayRefTest/6, where TypeParam = gmx::ArrayRef 15: [ RUN ] ArrayRefTest/6.MakeWithAssignmentWorks 15: [ OK ] ArrayRefTest/6.MakeWithAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/6.MakeWithNonConstAssignmentWorks 15: [ OK ] ArrayRefTest/6.MakeWithNonConstAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/6.ConstructWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/6.ConstructWithTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/6.ConstructWithNonConstTemplateConstructorWorks 15: [ OK ] ArrayRefTest/6.ConstructWithNonConstTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/6.ConstructFromPointersWorks 15: [ OK ] ArrayRefTest/6.ConstructFromPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/6.ConstructFromNonConstPointersWorks 15: [ OK ] ArrayRefTest/6.ConstructFromNonConstPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/6.ConstructFromVectorWorks 15: [ OK ] ArrayRefTest/6.ConstructFromVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/6.ConstructFromNonConstVectorWorks 15: [ OK ] ArrayRefTest/6.ConstructFromNonConstVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/6.ConstructFromStructFieldWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/6.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 15: [----------] 9 tests from ArrayRefTest/6 (0 ms total) 15: 15: [----------] 9 tests from ArrayRefTest/7, where TypeParam = gmx::ArrayRef 15: [ RUN ] ArrayRefTest/7.MakeWithAssignmentWorks 15: [ OK ] ArrayRefTest/7.MakeWithAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/7.MakeWithNonConstAssignmentWorks 15: [ OK ] ArrayRefTest/7.MakeWithNonConstAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/7.ConstructWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/7.ConstructWithTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/7.ConstructWithNonConstTemplateConstructorWorks 15: [ OK ] ArrayRefTest/7.ConstructWithNonConstTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/7.ConstructFromPointersWorks 15: [ OK ] ArrayRefTest/7.ConstructFromPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/7.ConstructFromNonConstPointersWorks 15: [ OK ] ArrayRefTest/7.ConstructFromNonConstPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/7.ConstructFromVectorWorks 15: [ OK ] ArrayRefTest/7.ConstructFromVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/7.ConstructFromNonConstVectorWorks 15: [ OK ] ArrayRefTest/7.ConstructFromNonConstVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/7.ConstructFromStructFieldWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/7.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 15: [----------] 9 tests from ArrayRefTest/7 (0 ms total) 15: 15: [----------] 9 tests from ArrayRefTest/8, where TypeParam = gmx::ArrayRef 15: [ RUN ] ArrayRefTest/8.MakeWithAssignmentWorks 15: [ OK ] ArrayRefTest/8.MakeWithAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/8.MakeWithNonConstAssignmentWorks 15: [ OK ] ArrayRefTest/8.MakeWithNonConstAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/8.ConstructWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/8.ConstructWithTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/8.ConstructWithNonConstTemplateConstructorWorks 15: [ OK ] ArrayRefTest/8.ConstructWithNonConstTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/8.ConstructFromPointersWorks 15: [ OK ] ArrayRefTest/8.ConstructFromPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/8.ConstructFromNonConstPointersWorks 15: [ OK ] ArrayRefTest/8.ConstructFromNonConstPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/8.ConstructFromVectorWorks 15: [ OK ] ArrayRefTest/8.ConstructFromVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/8.ConstructFromNonConstVectorWorks 15: [ OK ] ArrayRefTest/8.ConstructFromNonConstVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/8.ConstructFromStructFieldWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/8.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 15: [----------] 9 tests from ArrayRefTest/8 (0 ms total) 15: 15: [----------] 9 tests from ArrayRefTest/9, where TypeParam = gmx::ArrayRef 15: [ RUN ] ArrayRefTest/9.MakeWithAssignmentWorks 15: [ OK ] ArrayRefTest/9.MakeWithAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/9.MakeWithNonConstAssignmentWorks 15: [ OK ] ArrayRefTest/9.MakeWithNonConstAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/9.ConstructWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/9.ConstructWithTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/9.ConstructWithNonConstTemplateConstructorWorks 15: [ OK ] ArrayRefTest/9.ConstructWithNonConstTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/9.ConstructFromPointersWorks 15: [ OK ] ArrayRefTest/9.ConstructFromPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/9.ConstructFromNonConstPointersWorks 15: [ OK ] ArrayRefTest/9.ConstructFromNonConstPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/9.ConstructFromVectorWorks 15: [ OK ] ArrayRefTest/9.ConstructFromVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/9.ConstructFromNonConstVectorWorks 15: [ OK ] ArrayRefTest/9.ConstructFromNonConstVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/9.ConstructFromStructFieldWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/9.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 15: [----------] 9 tests from ArrayRefTest/9 (0 ms total) 15: 15: [----------] 9 tests from ArrayRefTest/10, where TypeParam = gmx::ArrayRef 15: [ RUN ] ArrayRefTest/10.MakeWithAssignmentWorks 15: [ OK ] ArrayRefTest/10.MakeWithAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/10.MakeWithNonConstAssignmentWorks 15: [ OK ] ArrayRefTest/10.MakeWithNonConstAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/10.ConstructWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/10.ConstructWithTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/10.ConstructWithNonConstTemplateConstructorWorks 15: [ OK ] ArrayRefTest/10.ConstructWithNonConstTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/10.ConstructFromPointersWorks 15: [ OK ] ArrayRefTest/10.ConstructFromPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/10.ConstructFromNonConstPointersWorks 15: [ OK ] ArrayRefTest/10.ConstructFromNonConstPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/10.ConstructFromVectorWorks 15: [ OK ] ArrayRefTest/10.ConstructFromVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/10.ConstructFromNonConstVectorWorks 15: [ OK ] ArrayRefTest/10.ConstructFromNonConstVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/10.ConstructFromStructFieldWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/10.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 15: [----------] 9 tests from ArrayRefTest/10 (0 ms total) 15: 15: [----------] 9 tests from ArrayRefTest/11, where TypeParam = gmx::ArrayRef 15: [ RUN ] ArrayRefTest/11.MakeWithAssignmentWorks 15: [ OK ] ArrayRefTest/11.MakeWithAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/11.MakeWithNonConstAssignmentWorks 15: [ OK ] ArrayRefTest/11.MakeWithNonConstAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/11.ConstructWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/11.ConstructWithTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/11.ConstructWithNonConstTemplateConstructorWorks 15: [ OK ] ArrayRefTest/11.ConstructWithNonConstTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/11.ConstructFromPointersWorks 15: [ OK ] ArrayRefTest/11.ConstructFromPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/11.ConstructFromNonConstPointersWorks 15: [ OK ] ArrayRefTest/11.ConstructFromNonConstPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/11.ConstructFromVectorWorks 15: [ OK ] ArrayRefTest/11.ConstructFromVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/11.ConstructFromNonConstVectorWorks 15: [ OK ] ArrayRefTest/11.ConstructFromNonConstVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/11.ConstructFromStructFieldWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/11.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 15: [----------] 9 tests from ArrayRefTest/11 (0 ms total) 15: 15: [----------] 9 tests from ArrayRefTest/12, where TypeParam = gmx::ArrayRef 15: [ RUN ] ArrayRefTest/12.MakeWithAssignmentWorks 15: [ OK ] ArrayRefTest/12.MakeWithAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/12.MakeWithNonConstAssignmentWorks 15: [ OK ] ArrayRefTest/12.MakeWithNonConstAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/12.ConstructWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/12.ConstructWithTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/12.ConstructWithNonConstTemplateConstructorWorks 15: [ OK ] ArrayRefTest/12.ConstructWithNonConstTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/12.ConstructFromPointersWorks 15: [ OK ] ArrayRefTest/12.ConstructFromPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/12.ConstructFromNonConstPointersWorks 15: [ OK ] ArrayRefTest/12.ConstructFromNonConstPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/12.ConstructFromVectorWorks 15: [ OK ] ArrayRefTest/12.ConstructFromVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/12.ConstructFromNonConstVectorWorks 15: [ OK ] ArrayRefTest/12.ConstructFromNonConstVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/12.ConstructFromStructFieldWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/12.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 15: [----------] 9 tests from ArrayRefTest/12 (0 ms total) 15: 15: [----------] 9 tests from ArrayRefTest/13, where TypeParam = gmx::ArrayRef 15: [ RUN ] ArrayRefTest/13.MakeWithAssignmentWorks 15: [ OK ] ArrayRefTest/13.MakeWithAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/13.MakeWithNonConstAssignmentWorks 15: [ OK ] ArrayRefTest/13.MakeWithNonConstAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/13.ConstructWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/13.ConstructWithTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/13.ConstructWithNonConstTemplateConstructorWorks 15: [ OK ] ArrayRefTest/13.ConstructWithNonConstTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/13.ConstructFromPointersWorks 15: [ OK ] ArrayRefTest/13.ConstructFromPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/13.ConstructFromNonConstPointersWorks 15: [ OK ] ArrayRefTest/13.ConstructFromNonConstPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/13.ConstructFromVectorWorks 15: [ OK ] ArrayRefTest/13.ConstructFromVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/13.ConstructFromNonConstVectorWorks 15: [ OK ] ArrayRefTest/13.ConstructFromNonConstVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/13.ConstructFromStructFieldWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/13.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 15: [----------] 9 tests from ArrayRefTest/13 (0 ms total) 15: 15: [----------] 9 tests from ArrayRefTest/14, where TypeParam = gmx::ArrayRef 15: [ RUN ] ArrayRefTest/14.MakeWithAssignmentWorks 15: [ OK ] ArrayRefTest/14.MakeWithAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/14.MakeWithNonConstAssignmentWorks 15: [ OK ] ArrayRefTest/14.MakeWithNonConstAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/14.ConstructWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/14.ConstructWithTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/14.ConstructWithNonConstTemplateConstructorWorks 15: [ OK ] ArrayRefTest/14.ConstructWithNonConstTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/14.ConstructFromPointersWorks 15: [ OK ] ArrayRefTest/14.ConstructFromPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/14.ConstructFromNonConstPointersWorks 15: [ OK ] ArrayRefTest/14.ConstructFromNonConstPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/14.ConstructFromVectorWorks 15: [ OK ] ArrayRefTest/14.ConstructFromVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/14.ConstructFromNonConstVectorWorks 15: [ OK ] ArrayRefTest/14.ConstructFromNonConstVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/14.ConstructFromStructFieldWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/14.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 15: [----------] 9 tests from ArrayRefTest/14 (0 ms total) 15: 15: [----------] 9 tests from ArrayRefTest/15, where TypeParam = gmx::ArrayRef 15: [ RUN ] ArrayRefTest/15.MakeWithAssignmentWorks 15: [ OK ] ArrayRefTest/15.MakeWithAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/15.MakeWithNonConstAssignmentWorks 15: [ OK ] ArrayRefTest/15.MakeWithNonConstAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/15.ConstructWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/15.ConstructWithTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/15.ConstructWithNonConstTemplateConstructorWorks 15: [ OK ] ArrayRefTest/15.ConstructWithNonConstTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/15.ConstructFromPointersWorks 15: [ OK ] ArrayRefTest/15.ConstructFromPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/15.ConstructFromNonConstPointersWorks 15: [ OK ] ArrayRefTest/15.ConstructFromNonConstPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/15.ConstructFromVectorWorks 15: [ OK ] ArrayRefTest/15.ConstructFromVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/15.ConstructFromNonConstVectorWorks 15: [ OK ] ArrayRefTest/15.ConstructFromNonConstVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/15.ConstructFromStructFieldWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/15.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 15: [----------] 9 tests from ArrayRefTest/15 (0 ms total) 15: 15: [----------] 9 tests from ArrayRefTest/16, where TypeParam = gmx::ArrayRef 15: [ RUN ] ArrayRefTest/16.MakeWithAssignmentWorks 15: [ OK ] ArrayRefTest/16.MakeWithAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/16.MakeWithNonConstAssignmentWorks 15: [ OK ] ArrayRefTest/16.MakeWithNonConstAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/16.ConstructWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/16.ConstructWithTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/16.ConstructWithNonConstTemplateConstructorWorks 15: [ OK ] ArrayRefTest/16.ConstructWithNonConstTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/16.ConstructFromPointersWorks 15: [ OK ] ArrayRefTest/16.ConstructFromPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/16.ConstructFromNonConstPointersWorks 15: [ OK ] ArrayRefTest/16.ConstructFromNonConstPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/16.ConstructFromVectorWorks 15: [ OK ] ArrayRefTest/16.ConstructFromVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/16.ConstructFromNonConstVectorWorks 15: [ OK ] ArrayRefTest/16.ConstructFromNonConstVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/16.ConstructFromStructFieldWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/16.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 15: [----------] 9 tests from ArrayRefTest/16 (0 ms total) 15: 15: [----------] 9 tests from ArrayRefTest/17, where TypeParam = gmx::ArrayRef 15: [ RUN ] ArrayRefTest/17.MakeWithAssignmentWorks 15: [ OK ] ArrayRefTest/17.MakeWithAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/17.MakeWithNonConstAssignmentWorks 15: [ OK ] ArrayRefTest/17.MakeWithNonConstAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/17.ConstructWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/17.ConstructWithTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/17.ConstructWithNonConstTemplateConstructorWorks 15: [ OK ] ArrayRefTest/17.ConstructWithNonConstTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/17.ConstructFromPointersWorks 15: [ OK ] ArrayRefTest/17.ConstructFromPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/17.ConstructFromNonConstPointersWorks 15: [ OK ] ArrayRefTest/17.ConstructFromNonConstPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/17.ConstructFromVectorWorks 15: [ OK ] ArrayRefTest/17.ConstructFromVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/17.ConstructFromNonConstVectorWorks 15: [ OK ] ArrayRefTest/17.ConstructFromNonConstVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/17.ConstructFromStructFieldWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/17.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 15: [----------] 9 tests from ArrayRefTest/17 (0 ms total) 15: 15: [----------] 9 tests from ArrayRefTest/18, where TypeParam = gmx::ArrayRef 15: [ RUN ] ArrayRefTest/18.MakeWithAssignmentWorks 15: [ OK ] ArrayRefTest/18.MakeWithAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/18.MakeWithNonConstAssignmentWorks 15: [ OK ] ArrayRefTest/18.MakeWithNonConstAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/18.ConstructWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/18.ConstructWithTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/18.ConstructWithNonConstTemplateConstructorWorks 15: [ OK ] ArrayRefTest/18.ConstructWithNonConstTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/18.ConstructFromPointersWorks 15: [ OK ] ArrayRefTest/18.ConstructFromPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/18.ConstructFromNonConstPointersWorks 15: [ OK ] ArrayRefTest/18.ConstructFromNonConstPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/18.ConstructFromVectorWorks 15: [ OK ] ArrayRefTest/18.ConstructFromVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/18.ConstructFromNonConstVectorWorks 15: [ OK ] ArrayRefTest/18.ConstructFromNonConstVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/18.ConstructFromStructFieldWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/18.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 15: [----------] 9 tests from ArrayRefTest/18 (0 ms total) 15: 15: [----------] 9 tests from ArrayRefTest/19, where TypeParam = gmx::ArrayRef 15: [ RUN ] ArrayRefTest/19.MakeWithAssignmentWorks 15: [ OK ] ArrayRefTest/19.MakeWithAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/19.MakeWithNonConstAssignmentWorks 15: [ OK ] ArrayRefTest/19.MakeWithNonConstAssignmentWorks (0 ms) 15: [ RUN ] ArrayRefTest/19.ConstructWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/19.ConstructWithTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/19.ConstructWithNonConstTemplateConstructorWorks 15: [ OK ] ArrayRefTest/19.ConstructWithNonConstTemplateConstructorWorks (0 ms) 15: [ RUN ] ArrayRefTest/19.ConstructFromPointersWorks 15: [ OK ] ArrayRefTest/19.ConstructFromPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/19.ConstructFromNonConstPointersWorks 15: [ OK ] ArrayRefTest/19.ConstructFromNonConstPointersWorks (0 ms) 15: [ RUN ] ArrayRefTest/19.ConstructFromVectorWorks 15: [ OK ] ArrayRefTest/19.ConstructFromVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/19.ConstructFromNonConstVectorWorks 15: [ OK ] ArrayRefTest/19.ConstructFromNonConstVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/19.ConstructFromStructFieldWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/19.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 15: [----------] 9 tests from ArrayRefTest/19 (0 ms total) 15: 15: [----------] 8 tests from BoolType 15: [ RUN ] BoolType.ImplicitConversion 15: [ OK ] BoolType.ImplicitConversion (0 ms) 15: [ RUN ] BoolType.FalseByDefault 15: [ OK ] BoolType.FalseByDefault (0 ms) 15: [ RUN ] BoolType.Assignment 15: [ OK ] BoolType.Assignment (0 ms) 15: [ RUN ] BoolType.Copy 15: [ OK ] BoolType.Copy (0 ms) 15: [ RUN ] BoolType.ArrayRefCanBeCreated 15: [ OK ] BoolType.ArrayRefCanBeCreated (0 ms) 15: [ RUN ] BoolType.CanBeCastToBool 15: [ OK ] BoolType.CanBeCastToBool (0 ms) 15: [ RUN ] BoolType.HasSizeOfBool 15: [ OK ] BoolType.HasSizeOfBool (0 ms) 15: [ RUN ] BoolType.HasAlignmentOfBool 15: [ OK ] BoolType.HasAlignmentOfBool (0 ms) 15: [----------] 8 tests from BoolType (0 ms total) 15: 15: [----------] 4 tests from ArrayRefFromBoolTypeVector 15: [ RUN ] ArrayRefFromBoolTypeVector.CanConstructEmpty 15: [ OK ] ArrayRefFromBoolTypeVector.CanConstructEmpty (0 ms) 15: [ RUN ] ArrayRefFromBoolTypeVector.Works 15: [ OK ] ArrayRefFromBoolTypeVector.Works (0 ms) 15: [ RUN ] ArrayRefFromBoolTypeVector.CanConstructConstEmpty 15: [ OK ] ArrayRefFromBoolTypeVector.CanConstructConstEmpty (0 ms) 15: [ RUN ] ArrayRefFromBoolTypeVector.ConstWorks 15: [ OK ] ArrayRefFromBoolTypeVector.ConstWorks (0 ms) 15: [----------] 4 tests from ArrayRefFromBoolTypeVector (0 ms total) 15: 15: [----------] 7 tests from CStringUtilityTest 15: [ RUN ] CStringUtilityTest.CaseInsensitiveComparison 15: [ OK ] CStringUtilityTest.CaseInsensitiveComparison (0 ms) 15: [ RUN ] CStringUtilityTest.CaseInsensitiveComparisonInLength 15: [ OK ] CStringUtilityTest.CaseInsensitiveComparisonInLength (0 ms) 15: [ RUN ] CStringUtilityTest.strip_comment 15: [ OK ] CStringUtilityTest.strip_comment (0 ms) 15: [ RUN ] CStringUtilityTest.upstring 15: [ OK ] CStringUtilityTest.upstring (0 ms) 15: [ RUN ] CStringUtilityTest.ltrim 15: [ OK ] CStringUtilityTest.ltrim (0 ms) 15: [ RUN ] CStringUtilityTest.rtrim 15: [ OK ] CStringUtilityTest.rtrim (0 ms) 15: [ RUN ] CStringUtilityTest.trim 15: [ OK ] CStringUtilityTest.trim (0 ms) 15: [----------] 7 tests from CStringUtilityTest (0 ms total) 15: 15: [----------] 2 tests from DefaultInitializationAllocator 15: [ RUN ] DefaultInitializationAllocator.PerformsValueInitialization 15: [ OK ] DefaultInitializationAllocator.PerformsValueInitialization (0 ms) 15: [ RUN ] DefaultInitializationAllocator.PerformsNoInitialization 15: [ OK ] DefaultInitializationAllocator.PerformsNoInitialization (0 ms) 15: [----------] 2 tests from DefaultInitializationAllocator (0 ms total) 15: 15: [----------] 4 tests from EnumerationHelpersTest 15: [ RUN ] EnumerationHelpersTest.EnumerationWrapperWorks 15: [ OK ] EnumerationHelpersTest.EnumerationWrapperWorks (0 ms) 15: [ RUN ] EnumerationHelpersTest.EnumerationArrayWorks 15: [ OK ] EnumerationHelpersTest.EnumerationArrayWorks (0 ms) 15: [ RUN ] EnumerationHelpersTest.EnumerationArrayCountIsSafe 15: [ OK ] EnumerationHelpersTest.EnumerationArrayCountIsSafe (0 ms) 15: [ RUN ] EnumerationHelpersTest.ArrayRefOfEnumerationArrayWorks 15: [ OK ] EnumerationHelpersTest.ArrayRefOfEnumerationArrayWorks (0 ms) 15: [----------] 4 tests from EnumerationHelpersTest (0 ms total) 15: 15: [----------] 1 test from EnumClassSuitsEnumerationArray 15: [ RUN ] EnumClassSuitsEnumerationArray.Works 15: [ OK ] EnumClassSuitsEnumerationArray.Works (0 ms) 15: [----------] 1 test from EnumClassSuitsEnumerationArray (0 ms total) 15: 15: [----------] 18 tests from FixedCapacityVectorTest 15: [ RUN ] FixedCapacityVectorTest.IsEmpty 15: [ OK ] FixedCapacityVectorTest.IsEmpty (0 ms) 15: [ RUN ] FixedCapacityVectorTest.ConstructorWorks 15: [ OK ] FixedCapacityVectorTest.ConstructorWorks (0 ms) 15: [ RUN ] FixedCapacityVectorTest.PushWorks 15: [ OK ] FixedCapacityVectorTest.PushWorks (0 ms) 15: [ RUN ] FixedCapacityVectorTest.PopWorks 15: [ OK ] FixedCapacityVectorTest.PopWorks (0 ms) 15: [ RUN ] FixedCapacityVectorTest.ResizeWorks 15: [ OK ] FixedCapacityVectorTest.ResizeWorks (0 ms) 15: [ RUN ] FixedCapacityVectorTest.ClearWorks 15: [ OK ] FixedCapacityVectorTest.ClearWorks (0 ms) 15: [ RUN ] FixedCapacityVectorTest.EmplaceBackWorks 15: [ OK ] FixedCapacityVectorTest.EmplaceBackWorks (0 ms) 15: [ RUN ] FixedCapacityVectorTest.AtThrows 15: [ OK ] FixedCapacityVectorTest.AtThrows (0 ms) 15: [ RUN ] FixedCapacityVectorTest.IteratorWorks 15: [ OK ] FixedCapacityVectorTest.IteratorWorks (0 ms) 15: [ RUN ] FixedCapacityVectorTest.ReverseIteratorWorks 15: [ OK ] FixedCapacityVectorTest.ReverseIteratorWorks (0 ms) 15: [ RUN ] FixedCapacityVectorTest.ZeroCapacityWorks 15: [ OK ] FixedCapacityVectorTest.ZeroCapacityWorks (0 ms) 15: [ RUN ] FixedCapacityVectorTest.CopyConstructorWorks 15: [ OK ] FixedCapacityVectorTest.CopyConstructorWorks (0 ms) 15: [ RUN ] FixedCapacityVectorTest.CopyAssignmentWorks 15: [ OK ] FixedCapacityVectorTest.CopyAssignmentWorks (0 ms) 15: [ RUN ] FixedCapacityVectorTest.MoveConstructorWorks 15: [ OK ] FixedCapacityVectorTest.MoveConstructorWorks (0 ms) 15: [ RUN ] FixedCapacityVectorTest.MoveAssignmentWorks 15: [ OK ] FixedCapacityVectorTest.MoveAssignmentWorks (0 ms) 15: [ RUN ] FixedCapacityVectorTest.ElementAssignmentWorks 15: [ OK ] FixedCapacityVectorTest.ElementAssignmentWorks (0 ms) 15: [ RUN ] FixedCapacityVectorTest.DataWorks 15: [ OK ] FixedCapacityVectorTest.DataWorks (0 ms) 15: [ RUN ] FixedCapacityVectorTest.ConstMethodsWork 15: [ OK ] FixedCapacityVectorTest.ConstMethodsWork (0 ms) 15: [----------] 18 tests from FixedCapacityVectorTest (0 ms total) 15: 15: [----------] 5 tests from InMemorySerializerTest 15: [ RUN ] InMemorySerializerTest.Roundtrip 15: [ OK ] InMemorySerializerTest.Roundtrip (0 ms) 15: [ RUN ] InMemorySerializerTest.RoundtripWithEndianessSwap 15: [ OK ] InMemorySerializerTest.RoundtripWithEndianessSwap (0 ms) 15: [ RUN ] InMemorySerializerTest.SerializerExplicitEndianessSwap 15: [ OK ] InMemorySerializerTest.SerializerExplicitEndianessSwap (0 ms) 15: [ RUN ] InMemorySerializerTest.DeserializerExplicitEndianessSwap 15: [ OK ] InMemorySerializerTest.DeserializerExplicitEndianessSwap (0 ms) 15: [ RUN ] InMemorySerializerTest.SizeIsCorrect 15: [ OK ] InMemorySerializerTest.SizeIsCorrect (0 ms) 15: [----------] 5 tests from InMemorySerializerTest (0 ms total) 15: 15: [----------] 4 tests from KeyValueTreeSerializerTest 15: [ RUN ] KeyValueTreeSerializerTest.EmptyTree 15: [ OK ] KeyValueTreeSerializerTest.EmptyTree (0 ms) 15: [ RUN ] KeyValueTreeSerializerTest.SimpleObject 15: [ OK ] KeyValueTreeSerializerTest.SimpleObject (0 ms) 15: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays 15: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) 15: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects 15: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) 15: [----------] 4 tests from KeyValueTreeSerializerTest (0 ms total) 15: 15: [----------] 7 tests from TreeValueTransformTest 15: [ RUN ] TreeValueTransformTest.SimpleTransforms 15: [ OK ] TreeValueTransformTest.SimpleTransforms (0 ms) 15: [ RUN ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive 15: [ OK ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive (0 ms) 15: [ RUN ] TreeValueTransformTest.SimpleTransformsToObject 15: [ OK ] TreeValueTransformTest.SimpleTransformsToObject (0 ms) 15: [ RUN ] TreeValueTransformTest.ObjectFromString 15: [ OK ] TreeValueTransformTest.ObjectFromString (0 ms) 15: [ RUN ] TreeValueTransformTest.ObjectFromMultipleStrings 15: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (0 ms) 15: [ RUN ] TreeValueTransformTest.ScopedTransformRules 15: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 15: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue 15: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) 15: [----------] 7 tests from TreeValueTransformTest (0 ms total) 15: 15: [----------] 1 test from TreeValueTransformErrorTest 15: [ RUN ] TreeValueTransformErrorTest.ConversionError 15: [ OK ] TreeValueTransformErrorTest.ConversionError (0 ms) 15: [----------] 1 test from TreeValueTransformErrorTest (0 ms total) 15: 15: [----------] 9 tests from ListOfLists 15: [ RUN ] ListOfLists.EmptyListOfListsWorks 15: [ OK ] ListOfLists.EmptyListOfListsWorks (0 ms) 15: [ RUN ] ListOfLists.AppendWorks 15: [ OK ] ListOfLists.AppendWorks (0 ms) 15: [ RUN ] ListOfLists.EmptyListWorks 15: [ OK ] ListOfLists.EmptyListWorks (0 ms) 15: [ RUN ] ListOfLists.AppendAccessWorks 15: [ OK ] ListOfLists.AppendAccessWorks (0 ms) 15: [ RUN ] ListOfLists.ClearWorks 15: [ OK ] ListOfLists.ClearWorks (0 ms) 15: [ RUN ] ListOfLists.OutOfRangeAccessThrows 15: [ OK ] ListOfLists.OutOfRangeAccessThrows (0 ms) 15: [ RUN ] ListOfLists.FrontAndBackWork 15: [ OK ] ListOfLists.FrontAndBackWork (0 ms) 15: [ RUN ] ListOfLists.ExtractsAndRestores 15: [ OK ] ListOfLists.ExtractsAndRestores (0 ms) 15: [ RUN ] ListOfLists.AppendsListOfListsWithOffset 15: [ OK ] ListOfLists.AppendsListOfListsWithOffset (0 ms) 15: [----------] 9 tests from ListOfLists (0 ms total) 15: 15: [----------] 7 tests from LoggerTest 15: [ RUN ] LoggerTest.EmptyLoggerWorks 15: [ OK ] LoggerTest.EmptyLoggerWorks (0 ms) 15: [ RUN ] LoggerTest.LogsToStream 15: [ OK ] LoggerTest.LogsToStream (0 ms) 15: [ RUN ] LoggerTest.LogsToFile 15: [ OK ] LoggerTest.LogsToFile (0 ms) 15: [ RUN ] LoggerTest.LevelFilteringWorks 15: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 15: [ RUN ] LoggerTest.LogsToMultipleStreams 15: [ OK ] LoggerTest.LogsToMultipleStreams (0 ms) 15: [ RUN ] LoggerTest.LogsToMultipleFiles 15: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 15: [ RUN ] LoggerTest.LogsToStreamAndFile 15: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) 15: [----------] 7 tests from LoggerTest (1 ms total) 15: 15: [----------] 7 tests from MessageStringCollectorTest 15: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext 15: [ OK ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext (0 ms) 15: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesWithContext 15: [ OK ] MessageStringCollectorTest.CanAddAndClearMessagesWithContext (0 ms) 15: [ RUN ] MessageStringCollectorTest.CanAddStringMessages 15: [ OK ] MessageStringCollectorTest.CanAddStringMessages (0 ms) 15: [ RUN ] MessageStringCollectorTest.CanAddCharMessagesConditionally 15: [ OK ] MessageStringCollectorTest.CanAddCharMessagesConditionally (0 ms) 15: [ RUN ] MessageStringCollectorTest.CanAddStringMessagesConditionally 15: [ OK ] MessageStringCollectorTest.CanAddStringMessagesConditionally (0 ms) 15: [ RUN ] MessageStringCollectorTest.CanMoveConstruct 15: [ OK ] MessageStringCollectorTest.CanMoveConstruct (0 ms) 15: [ RUN ] MessageStringCollectorTest.CanMoveAssign 15: [ OK ] MessageStringCollectorTest.CanMoveAssign (0 ms) 15: [----------] 7 tests from MessageStringCollectorTest (0 ms total) 15: 15: [----------] 1 test from PathTest 15: [ RUN ] PathTest.StripSourcePrefixWorks 15: [ OK ] PathTest.StripSourcePrefixWorks (0 ms) 15: [----------] 1 test from PathTest (0 ms total) 15: 15: [----------] 2 tests from PhysicalNodeCommunicatorTest 15: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct 15: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 15: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 15: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) 15: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 15: 15: [----------] 5 tests from Range 15: [ RUN ] Range.EmptyRangeWorks 15: [ OK ] Range.EmptyRangeWorks (0 ms) 15: [ RUN ] Range.NonEmptyRangeWorks 15: [ OK ] Range.NonEmptyRangeWorks (0 ms) 15: [ RUN ] Range.BeginEnd 15: [ OK ] Range.BeginEnd (0 ms) 15: [ RUN ] Range.IsInRangeWorks 15: [ OK ] Range.IsInRangeWorks (0 ms) 15: [ RUN ] Range.IteratorWorks 15: [ OK ] Range.IteratorWorks (0 ms) 15: [----------] 5 tests from Range (0 ms total) 15: 15: [----------] 3 tests from ScopeGuardTest 15: [ RUN ] ScopeGuardTest.ScopeGuardExecutesCallbackOnExit 15: [ OK ] ScopeGuardTest.ScopeGuardExecutesCallbackOnExit (0 ms) 15: [ RUN ] ScopeGuardTest.ScopeGuardCanFreePointers 15: [ OK ] ScopeGuardTest.ScopeGuardCanFreePointers (0 ms) 15: [ RUN ] ScopeGuardTest.ScopeGuardsCanBeCreatedByHelperFunctions 15: [ OK ] ScopeGuardTest.ScopeGuardsCanBeCreatedByHelperFunctions (0 ms) 15: [----------] 3 tests from ScopeGuardTest (0 ms total) 15: 15: [----------] 7 tests from StringConvert 15: [ RUN ] StringConvert.NoResultFromEptyString 15: [ OK ] StringConvert.NoResultFromEptyString (0 ms) 15: [ RUN ] StringConvert.ThreeFloatsSuccessfully 15: [ OK ] StringConvert.ThreeFloatsSuccessfully (0 ms) 15: [ RUN ] StringConvert.OneIntSucessfully 15: [ OK ] StringConvert.OneIntSucessfully (0 ms) 15: [ RUN ] StringConvert.FloatAsStringToIntArrayThrows 15: [ OK ] StringConvert.FloatAsStringToIntArrayThrows (0 ms) 15: [ RUN ] StringConvert.ThrowsWhenWrongSize 15: [ OK ] StringConvert.ThrowsWhenWrongSize (0 ms) 15: [ RUN ] StringConvert.StringIdentityTransformWithArrayThrows 15: [ OK ] StringConvert.StringIdentityTransformWithArrayThrows (0 ms) 15: [ RUN ] StringConvert.StringIdentityTransformWithArrayOkay 15: [ OK ] StringConvert.StringIdentityTransformWithArrayOkay (0 ms) 15: [----------] 7 tests from StringConvert (0 ms total) 15: 15: [----------] 7 tests from StringToEnumValueConverterTest 15: [ RUN ] StringToEnumValueConverterTest.ExactStringComparisonWorksWithoutStripping 15: [ OK ] StringToEnumValueConverterTest.ExactStringComparisonWorksWithoutStripping (0 ms) 15: [ RUN ] StringToEnumValueConverterTest.CaseInsensitiveStringComparisonWorksWithoutStripping 15: [ OK ] StringToEnumValueConverterTest.CaseInsensitiveStringComparisonWorksWithoutStripping (0 ms) 15: [ RUN ] StringToEnumValueConverterTest.CaseAndDashInsensitiveStringComparisonWorksWithoutStripping 15: [ OK ] StringToEnumValueConverterTest.CaseAndDashInsensitiveStringComparisonWorksWithoutStripping (0 ms) 15: [ RUN ] StringToEnumValueConverterTest.ExactStringComparisonWorksWithStripping 15: [ OK ] StringToEnumValueConverterTest.ExactStringComparisonWorksWithStripping (0 ms) 15: [ RUN ] StringToEnumValueConverterTest.CaseInsensitiveStringComparisonWorksWithStripping 15: [ OK ] StringToEnumValueConverterTest.CaseInsensitiveStringComparisonWorksWithStripping (0 ms) 15: [ RUN ] StringToEnumValueConverterTest.CaseAndDashInsensitiveStringComparisonWorksWithStripping 15: [ OK ] StringToEnumValueConverterTest.CaseAndDashInsensitiveStringComparisonWorksWithStripping (0 ms) 15: [ RUN ] StringToEnumValueConverterTest.CustomConverterWorks 15: [ OK ] StringToEnumValueConverterTest.CustomConverterWorks (0 ms) 15: [----------] 7 tests from StringToEnumValueConverterTest (0 ms total) 15: 15: [----------] 9 tests from StringUtilityTest 15: [ RUN ] StringUtilityTest.StartsWith 15: [ OK ] StringUtilityTest.StartsWith (0 ms) 15: [ RUN ] StringUtilityTest.EndsWith 15: [ OK ] StringUtilityTest.EndsWith (0 ms) 15: [ RUN ] StringUtilityTest.StripSuffixIfPresent 15: [ OK ] StringUtilityTest.StripSuffixIfPresent (0 ms) 15: [ RUN ] StringUtilityTest.StripString 15: [ OK ] StringUtilityTest.StripString (0 ms) 15: [ RUN ] StringUtilityTest.SplitString 15: [ OK ] StringUtilityTest.SplitString (0 ms) 15: [ RUN ] StringUtilityTest.SplitDelimitedString 15: [ OK ] StringUtilityTest.SplitDelimitedString (0 ms) 15: [ RUN ] StringUtilityTest.SplitAndTrimDelimitedString 15: [ OK ] StringUtilityTest.SplitAndTrimDelimitedString (0 ms) 15: [ RUN ] StringUtilityTest.CanCompareCaseInsensitive 15: [ OK ] StringUtilityTest.CanCompareCaseInsensitive (0 ms) 15: [ RUN ] StringUtilityTest.CanCompareCaseInsensitiveInLength 15: [ OK ] StringUtilityTest.CanCompareCaseInsensitiveInLength (0 ms) 15: [----------] 9 tests from StringUtilityTest (0 ms total) 15: 15: [----------] 2 tests from FormatStringTest 15: [ RUN ] FormatStringTest.HandlesBasicFormatting 15: [ OK ] FormatStringTest.HandlesBasicFormatting (0 ms) 15: [ RUN ] FormatStringTest.HandlesLongStrings 15: [ OK ] FormatStringTest.HandlesLongStrings (0 ms) 15: [----------] 2 tests from FormatStringTest (0 ms total) 15: 15: [----------] 1 test from StringFormatterTest 15: [ RUN ] StringFormatterTest.HandlesBasicFormatting 15: [ OK ] StringFormatterTest.HandlesBasicFormatting (0 ms) 15: [----------] 1 test from StringFormatterTest (0 ms total) 15: 15: [----------] 1 test from formatAndJoinTest 15: [ RUN ] formatAndJoinTest.Works 15: [ OK ] formatAndJoinTest.Works (0 ms) 15: [----------] 1 test from formatAndJoinTest (0 ms total) 15: 15: [----------] 1 test from JoinStringsTest 15: [ RUN ] JoinStringsTest.Works 15: [ OK ] JoinStringsTest.Works (0 ms) 15: [----------] 1 test from JoinStringsTest (0 ms total) 15: 15: [----------] 6 tests from ReplaceAllTest 15: [ RUN ] ReplaceAllTest.HandlesEmptyStrings 15: [ OK ] ReplaceAllTest.HandlesEmptyStrings (0 ms) 15: [ RUN ] ReplaceAllTest.HandlesNoMatches 15: [ OK ] ReplaceAllTest.HandlesNoMatches (0 ms) 15: [ RUN ] ReplaceAllTest.HandlesMatchesAtEnds 15: [ OK ] ReplaceAllTest.HandlesMatchesAtEnds (0 ms) 15: [ RUN ] ReplaceAllTest.HandlesMultipleMatches 15: [ OK ] ReplaceAllTest.HandlesMultipleMatches (0 ms) 15: [ RUN ] ReplaceAllTest.HandlesWordBoundaries 15: [ OK ] ReplaceAllTest.HandlesWordBoundaries (0 ms) 15: [ RUN ] ReplaceAllTest.HandlesPossibleRecursiveMatches 15: [ OK ] ReplaceAllTest.HandlesPossibleRecursiveMatches (0 ms) 15: [----------] 6 tests from ReplaceAllTest (0 ms total) 15: 15: [----------] 10 tests from TextLineWrapperTest 15: [ RUN ] TextLineWrapperTest.HandlesEmptyStrings 15: [ OK ] TextLineWrapperTest.HandlesEmptyStrings (0 ms) 15: [ RUN ] TextLineWrapperTest.HandlesTrailingWhitespace 15: [ OK ] TextLineWrapperTest.HandlesTrailingWhitespace (0 ms) 15: [ RUN ] TextLineWrapperTest.HandlesTrailingNewlines 15: [ OK ] TextLineWrapperTest.HandlesTrailingNewlines (0 ms) 15: [ RUN ] TextLineWrapperTest.WrapsCorrectly 15: [ OK ] TextLineWrapperTest.WrapsCorrectly (0 ms) 15: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks 15: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks (0 ms) 15: [ RUN ] TextLineWrapperTest.HandlesIndent 15: [ OK ] TextLineWrapperTest.HandlesIndent (0 ms) 15: [ RUN ] TextLineWrapperTest.HandlesIndentWithEmptyLines 15: [ OK ] TextLineWrapperTest.HandlesIndentWithEmptyLines (0 ms) 15: [ RUN ] TextLineWrapperTest.HandlesHangingIndent 15: [ OK ] TextLineWrapperTest.HandlesHangingIndent (0 ms) 15: [ RUN ] TextLineWrapperTest.HandlesContinuationCharacter 15: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 15: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace 15: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) 15: [----------] 10 tests from TextLineWrapperTest (0 ms total) 15: 15: [----------] 1 test from CompileTimeStringJoin 15: [ RUN ] CompileTimeStringJoin.Works 15: [ OK ] CompileTimeStringJoin.Works (0 ms) 15: [----------] 1 test from CompileTimeStringJoin (0 ms total) 15: 15: [----------] 3 tests from TemplateMPTest 15: [ RUN ] TemplateMPTest.DispatchTemplatedFunctionEnum 15: [ OK ] TemplateMPTest.DispatchTemplatedFunctionEnum (0 ms) 15: [ RUN ] TemplateMPTest.DispatchTemplatedFunctionBool 15: [ OK ] TemplateMPTest.DispatchTemplatedFunctionBool (0 ms) 15: [ RUN ] TemplateMPTest.DispatchTemplatedFunctionEnumBool 15: [ OK ] TemplateMPTest.DispatchTemplatedFunctionEnumBool (0 ms) 15: [----------] 3 tests from TemplateMPTest (0 ms total) 15: 15: [----------] 6 tests from TextWriterTest 15: [ RUN ] TextWriterTest.WritesLines 15: [ OK ] TextWriterTest.WritesLines (0 ms) 15: [ RUN ] TextWriterTest.WritesLinesInParts 15: [ OK ] TextWriterTest.WritesLinesInParts (0 ms) 15: [ RUN ] TextWriterTest.WritesWrappedLines 15: [ OK ] TextWriterTest.WritesWrappedLines (0 ms) 15: [ RUN ] TextWriterTest.WritesLinesInPartsWithWrapper 15: [ OK ] TextWriterTest.WritesLinesInPartsWithWrapper (0 ms) 15: [ RUN ] TextWriterTest.TracksNewlines 15: [ OK ] TextWriterTest.TracksNewlines (0 ms) 15: [ RUN ] TextWriterTest.PreservesTrailingWhitespace 15: [ OK ] TextWriterTest.PreservesTrailingWhitespace (0 ms) 15: [----------] 6 tests from TextWriterTest (0 ms total) 15: 15: [----------] 1 test from TypeTraitsTest 15: [ RUN ] TypeTraitsTest.IsIntegralConstant 15: [ OK ] TypeTraitsTest.IsIntegralConstant (0 ms) 15: [----------] 1 test from TypeTraitsTest (0 ms total) 15: 15: [----------] 6 tests from BitmaskTest32_11/BitmaskTest32 15: [ RUN ] BitmaskTest32_11/BitmaskTest32.SetAndClear/0 15: [ OK ] BitmaskTest32_11/BitmaskTest32.SetAndClear/0 (0 ms) 15: [ RUN ] BitmaskTest32_11/BitmaskTest32.InitBit/0 15: [ OK ] BitmaskTest32_11/BitmaskTest32.InitBit/0 (0 ms) 15: [ RUN ] BitmaskTest32_11/BitmaskTest32.InitLowBits/0 15: [ OK ] BitmaskTest32_11/BitmaskTest32.InitLowBits/0 (0 ms) 15: [ RUN ] BitmaskTest32_11/BitmaskTest32.Disjoint/0 15: [ OK ] BitmaskTest32_11/BitmaskTest32.Disjoint/0 (0 ms) 15: [ RUN ] BitmaskTest32_11/BitmaskTest32.Union/0 15: [ OK ] BitmaskTest32_11/BitmaskTest32.Union/0 (0 ms) 15: [ RUN ] BitmaskTest32_11/BitmaskTest32.ToHex/0 15: [ OK ] BitmaskTest32_11/BitmaskTest32.ToHex/0 (0 ms) 15: [----------] 6 tests from BitmaskTest32_11/BitmaskTest32 (0 ms total) 15: 15: [----------] 12 tests from BitmaskTest64_10_42/BitmaskTest64 15: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/0 15: [ OK ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/0 (0 ms) 15: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/1 15: [ OK ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/1 (0 ms) 15: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitBit/0 15: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitBit/0 (0 ms) 15: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitBit/1 15: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitBit/1 (0 ms) 15: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/0 15: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/0 (0 ms) 15: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/1 15: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/1 (0 ms) 15: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/0 15: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/0 (0 ms) 15: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/1 15: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/1 (0 ms) 15: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Union/0 15: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Union/0 (0 ms) 15: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Union/1 15: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Union/1 (0 ms) 15: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.ToHex/0 15: [ OK ] BitmaskTest64_10_42/BitmaskTest64.ToHex/0 (0 ms) 15: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.ToHex/1 15: [ OK ] BitmaskTest64_10_42/BitmaskTest64.ToHex/1 (0 ms) 15: [----------] 12 tests from BitmaskTest64_10_42/BitmaskTest64 (0 ms total) 15: 15: [----------] 12 tests from BitmaskTest128_9_78/BitmaskTest128 15: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/0 15: [ OK ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/0 (0 ms) 15: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/1 15: [ OK ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/1 (0 ms) 15: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitBit/0 15: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitBit/0 (0 ms) 15: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitBit/1 15: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitBit/1 (0 ms) 15: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/0 15: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/0 (0 ms) 15: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/1 15: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/1 (0 ms) 15: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/0 15: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/0 (0 ms) 15: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/1 15: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/1 (0 ms) 15: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Union/0 15: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Union/0 (0 ms) 15: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Union/1 15: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Union/1 (0 ms) 15: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.ToHex/0 15: [ OK ] BitmaskTest128_9_78/BitmaskTest128.ToHex/0 (0 ms) 15: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.ToHex/1 15: [ OK ] BitmaskTest128_9_78/BitmaskTest128.ToHex/1 (0 ms) 15: [----------] 12 tests from BitmaskTest128_9_78/BitmaskTest128 (0 ms total) 15: 15: [----------] 11 tests from WithInputPaths/PathSearchTest 15: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/0 15: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/0 (0 ms) 15: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/1 15: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/1 (0 ms) 15: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/2 15: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/2 (0 ms) 15: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/3 15: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/3 (0 ms) 15: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/4 15: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/4 (0 ms) 15: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/5 15: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/5 (0 ms) 15: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/6 15: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/6 (0 ms) 15: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/7 15: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/7 (0 ms) 15: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/8 15: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/8 (0 ms) 15: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 15: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 15: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 15: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) 15: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total) 15: 15: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 15: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 15: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 (0 ms) 15: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/1 15: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/1 (0 ms) 15: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/2 15: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/2 (0 ms) 15: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/3 15: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/3 (0 ms) 15: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/4 15: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/4 (0 ms) 15: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/5 15: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/5 (0 ms) 15: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/6 15: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/6 (0 ms) 15: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 15: 15: [----------] Global test environment tear-down 15: [==========] 420 tests from 65 test suites ran. (9 ms total) 15: [ PASSED ] 420 tests. 15: 15: YOU HAVE 1 DISABLED TEST 15: 15/96 Test #15: UtilityUnitTests ............................. Passed 0.31 sec test 16 Start 16: UtilityMpiUnitTests 16: Test command: /usr/bin/mpiexec "-n" "2" "/build/reproducible-path/gromacs-2025.1/build/mpi/bin/utility-mpi-test" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/UtilityMpiUnitTests.xml" 16: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests 16: Test timeout computed to be: 30 16: [==========] Running 2 tests from 1 test suite. 16: [----------] Global test environment set-up. 16: [----------] 2 tests from PhysicalNodeCommunicatorTest 16: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct 16: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 16: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 16: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) 16: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 16: 16: [----------] Global test environment tear-down 16: [==========] 2 tests from 1 test suite ran. (0 ms total) 16: [ PASSED ] 2 tests. 16/96 Test #16: UtilityMpiUnitTests .......................... Passed 0.38 sec test 17 Start 17: GmxlibTests 17: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/nonbonded-fep-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/GmxlibTests.xml" 17: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests 17: Test timeout computed to be: 30 17: [==========] Running 78 tests from 2 test suites. 17: [----------] Global test environment set-up. 17: [----------] 72 tests from NBInteraction/NonbondedFepTest 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/0 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/1 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/2 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/3 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/3 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/4 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/4 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/5 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/5 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/6 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/6 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/7 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/7 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/8 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/8 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/9 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/9 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/10 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/10 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/11 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/11 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/12 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/12 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/13 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/13 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/14 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/14 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/15 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/15 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/16 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/16 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/17 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/17 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/18 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/18 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/19 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/19 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/20 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/20 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/21 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/21 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/22 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/22 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/23 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/23 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/24 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/24 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/25 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/25 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/26 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/26 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/27 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/27 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/28 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/28 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/29 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/29 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/30 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/30 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/31 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/31 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/32 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/32 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/33 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/33 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/34 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/34 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/35 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/35 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/36 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/36 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/37 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/37 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/38 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/38 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/39 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/39 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/40 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/40 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/41 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/41 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/42 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/42 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/43 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/43 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/44 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/44 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/45 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/45 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/46 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/46 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/47 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/47 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/48 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/48 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/49 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/49 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/50 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/50 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/51 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/51 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/52 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/52 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/53 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/53 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/54 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/54 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/55 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/55 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/56 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/56 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/57 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/57 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/58 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/58 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/59 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/59 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/60 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/60 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/61 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/61 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/62 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/62 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/63 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/63 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/64 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/64 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/65 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/65 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/66 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/66 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/67 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/67 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/68 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/68 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/69 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/69 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/70 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) 17: [----------] 72 tests from NBInteraction/NonbondedFepTest (10 ms total) 17: 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 17: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 (0 ms) 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/1 17: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/1 (0 ms) 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 17: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 (0 ms) 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 17: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 (0 ms) 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 17: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms) 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 17: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms) 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 17: 17: [----------] Global test environment tear-down 17: [==========] 78 tests from 2 test suites ran. (10 ms total) 17: [ PASSED ] 78 tests. 17/96 Test #17: GmxlibTests .................................. Passed 0.31 sec test 18 Start 18: MdlibUnitTest 18: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdlib-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdlibUnitTest.xml" 18: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests 18: Test timeout computed to be: 30 18: [==========] Running 1032 tests from 27 test suites. 18: [----------] Global test environment set-up. 18: [----------] 3 tests from EffectiveAtomDensity 18: [ RUN ] EffectiveAtomDensity.VolumeIndependence 18: [ OK ] EffectiveAtomDensity.VolumeIndependence (0 ms) 18: [ RUN ] EffectiveAtomDensity.WeightingWorks 18: [ OK ] EffectiveAtomDensity.WeightingWorks (0 ms) 18: [ RUN ] EffectiveAtomDensity.LargeValuesHandledWell 18: [ OK ] EffectiveAtomDensity.LargeValuesHandledWell (0 ms) 18: [----------] 3 tests from EffectiveAtomDensity (0 ms total) 18: 18: [----------] 2 tests from AtomNonbondedAndKineticProperties 18: [ RUN ] AtomNonbondedAndKineticProperties.IsAccurate 18: [ OK ] AtomNonbondedAndKineticProperties.IsAccurate (0 ms) 18: [ RUN ] AtomNonbondedAndKineticProperties.ConstraintsWork 18: [ OK ] AtomNonbondedAndKineticProperties.ConstraintsWork (0 ms) 18: [----------] 2 tests from AtomNonbondedAndKineticProperties (0 ms total) 18: 18: [----------] 1 test from VerletBufferConstraintTest 18: [ RUN ] VerletBufferConstraintTest.EqualMasses 18: [ OK ] VerletBufferConstraintTest.EqualMasses (0 ms) 18: [----------] 1 test from VerletBufferConstraintTest (0 ms total) 18: 18: [----------] 1 test from VerletBufferSize 18: [ RUN ] VerletBufferSize.SizeAboveFourIsEquivalent 18: [ OK ] VerletBufferSize.SizeAboveFourIsEquivalent (0 ms) 18: [----------] 1 test from VerletBufferSize (0 ms total) 18: 18: [----------] 6 tests from CalcvirTest 18: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBox 18: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBox (0 ms) 18: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew 18: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (0 ms) 18: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX 18: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX (0 ms) 18: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY 18: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY (0 ms) 18: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ 18: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (0 ms) 18: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ 18: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (0 ms) 18: [----------] 6 tests from CalcvirTest (0 ms total) 18: 18: [----------] 2 tests from PrEbinTest 18: [ RUN ] PrEbinTest.HandlesAverages 18: [ OK ] PrEbinTest.HandlesAverages (0 ms) 18: [ RUN ] PrEbinTest.HandlesEmptyAverages 18: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) 18: [----------] 2 tests from PrEbinTest (0 ms total) 18: 18: [----------] 3 tests from EnergyDriftTracker 18: [ RUN ] EnergyDriftTracker.emptyWorks 18: [ OK ] EnergyDriftTracker.emptyWorks (0 ms) 18: [ RUN ] EnergyDriftTracker.onePointWorks 18: [ OK ] EnergyDriftTracker.onePointWorks (0 ms) 18: [ RUN ] EnergyDriftTracker.manyPointsWorks 18: [ OK ] EnergyDriftTracker.manyPointsWorks (0 ms) 18: [----------] 3 tests from EnergyDriftTracker (0 ms total) 18: 18: [----------] 4 tests from ShakeTest 18: [ RUN ] ShakeTest.ConstrainsOneBond 18: [ OK ] ShakeTest.ConstrainsOneBond (0 ms) 18: [ RUN ] ShakeTest.ConstrainsTwoDisjointBonds 18: [ OK ] ShakeTest.ConstrainsTwoDisjointBonds (0 ms) 18: [ RUN ] ShakeTest.ConstrainsTwoBondsWithACommonAtom 18: [ OK ] ShakeTest.ConstrainsTwoBondsWithACommonAtom (0 ms) 18: [ RUN ] ShakeTest.ConstrainsThreeBondsWithCommonAtoms 18: [ OK ] ShakeTest.ConstrainsThreeBondsWithCommonAtoms (0 ms) 18: [----------] 4 tests from ShakeTest (0 ms total) 18: 18: [----------] 1 test from NullSignalTest 18: [ RUN ] NullSignalTest.NullSignallerWorks 18: [ OK ] NullSignalTest.NullSignallerWorks (0 ms) 18: [----------] 1 test from NullSignalTest (0 ms total) 18: 18: [----------] 7 tests from SignalTest 18: [ RUN ] SignalTest.NoSignalPropagatesIfNoSignallingTakesPlace 18: [ OK ] SignalTest.NoSignalPropagatesIfNoSignallingTakesPlace (0 ms) 18: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenIntraSimSignalTakesPlace 18: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenIntraSimSignalTakesPlace (0 ms) 18: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenInterSimTakesPlace 18: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenInterSimTakesPlace (0 ms) 18: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenBothTakePlace 18: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenBothTakePlace (0 ms) 18: [ RUN ] SignalTest.NonLocalSignalDoesntPropagateWhenIntraSimSignalTakesPlace 18: [ OK ] SignalTest.NonLocalSignalDoesntPropagateWhenIntraSimSignalTakesPlace (0 ms) 18: [ RUN ] SignalTest.NonLocalSignalPropagatesWhenInterSimSignalTakesPlace 18: [ OK ] SignalTest.NonLocalSignalPropagatesWhenInterSimSignalTakesPlace (0 ms) 18: [ RUN ] SignalTest.NonLocalSignalPropagatesWhenBothTakePlace 18: [ OK ] SignalTest.NonLocalSignalPropagatesWhenBothTakePlace (0 ms) 18: [----------] 7 tests from SignalTest (0 ms total) 18: 18: [----------] 13 tests from UpdateGroupsTest 18: [ RUN ] UpdateGroupsTest.WithEthaneUA 18: [ OK ] UpdateGroupsTest.WithEthaneUA (0 ms) 18: [ RUN ] UpdateGroupsTest.WithMethane 18: [ OK ] UpdateGroupsTest.WithMethane (0 ms) 18: [ RUN ] UpdateGroupsTest.WithEthane 18: [ OK ] UpdateGroupsTest.WithEthane (0 ms) 18: [ RUN ] UpdateGroupsTest.CheckRadiusCalculationAtDifferentTemperaturesWithEthane 18: [ OK ] UpdateGroupsTest.CheckRadiusCalculationAtDifferentTemperaturesWithEthane (0 ms) 18: [ RUN ] UpdateGroupsTest.WithButaneUALogsThatUnsuitableForUpdateGroups 18: [ OK ] UpdateGroupsTest.WithButaneUALogsThatUnsuitableForUpdateGroups (0 ms) 18: [ RUN ] UpdateGroupsTest.WithWaterThreeSite 18: [ OK ] UpdateGroupsTest.WithWaterThreeSite (0 ms) 18: [ RUN ] UpdateGroupsTest.WithWaterFourSite 18: [ OK ] UpdateGroupsTest.WithWaterFourSite (0 ms) 18: [ RUN ] UpdateGroupsTest.WithFourAtomsWithSettle 18: [ OK ] UpdateGroupsTest.WithFourAtomsWithSettle (0 ms) 18: [ RUN ] UpdateGroupsTest.WithWaterFlexAngle 18: [ OK ] UpdateGroupsTest.WithWaterFlexAngle (0 ms) 18: [ RUN ] UpdateGroupsTest.CheckRadiusCalculationAtDifferentTemperaturesWithWaterFlexAngle 18: [ OK ] UpdateGroupsTest.CheckRadiusCalculationAtDifferentTemperaturesWithWaterFlexAngle (0 ms) 18: [ RUN ] UpdateGroupsTest.WithTwoMoltypes 18: [ OK ] UpdateGroupsTest.WithTwoMoltypes (0 ms) 18: [ RUN ] UpdateGroupsTest.LogsWhenSizesAreInvalid 18: [ OK ] UpdateGroupsTest.LogsWhenSizesAreInvalid (0 ms) 18: [ RUN ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful 18: [ OK ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful (0 ms) 18: [----------] 13 tests from UpdateGroupsTest (0 ms total) 18: 18: [----------] 1 test from UpdateGroupsCog 18: [ RUN ] UpdateGroupsCog.ComputesCogs 18: [ OK ] UpdateGroupsCog.ComputesCogs (0 ms) 18: [----------] 1 test from UpdateGroupsCog (0 ms total) 18: 18: [----------] 2 tests from WholeMoleculeTransform 18: [ RUN ] WholeMoleculeTransform.MakesMoleculesWhole 18: [ OK ] WholeMoleculeTransform.MakesMoleculesWhole (0 ms) 18: [ RUN ] WholeMoleculeTransform.HandlesReordering 18: [ OK ] WholeMoleculeTransform.HandlesReordering (0 ms) 18: [----------] 2 tests from WholeMoleculeTransform (0 ms total) 18: 18: [----------] 28 tests from WithParameters/ConstraintsTest 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/5 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/5 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (4 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/2 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/2 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/3 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/3 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/4 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/4 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/5 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/5 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/6 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/6 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/7 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/7 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/8 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/8 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/9 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/9 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/10 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/10 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/11 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/11 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) 18: [----------] 28 tests from WithParameters/ConstraintsTest (13 ms total) 18: 18: [----------] 11 tests from WithParameters/EnergyOutputTest 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 18: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 18: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 18: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 18: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 18: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file 18: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 18: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 18: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 18: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 18: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 18: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 18: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (0 ms) 18: [----------] 11 tests from WithParameters/EnergyOutputTest (13 ms total) 18: 18: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/1 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/1 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/2 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/2 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/3 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/3 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/4 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/4 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/5 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/5 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/6 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/6 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/7 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/7 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/0 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/0 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/1 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/1 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/2 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/2 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/3 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/3 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/4 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/4 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/5 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/5 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/6 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/6 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/7 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.KnownCalculationModeDoesNotThrow/7 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/0 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/0 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/1 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/1 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/2 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/2 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/3 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/3 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/4 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/4 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/5 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/5 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/6 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/6 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 (0 ms) 18: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (0 ms total) 18: 18: [----------] 14 tests from RegressionTests/CalculateAcceptanceWeightRangeRegression 18: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/0 18: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/0 (0 ms) 18: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/1 18: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/1 (0 ms) 18: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/2 18: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/2 (0 ms) 18: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/3 18: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/3 (0 ms) 18: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/4 18: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/4 (0 ms) 18: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/5 18: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/5 (0 ms) 18: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/6 18: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/6 (0 ms) 18: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/7 18: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/7 (0 ms) 18: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/8 18: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/8 (0 ms) 18: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/9 18: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/9 (0 ms) 18: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/10 18: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/10 (0 ms) 18: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/11 18: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/11 (0 ms) 18: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/12 18: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/12 (0 ms) 18: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/13 18: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/13 (0 ms) 18: [----------] 14 tests from RegressionTests/CalculateAcceptanceWeightRangeRegression (0 ms total) 18: 18: [----------] 23 tests from WithParameters/FreeEnergyParameterTest 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/0 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/0 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/1 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/1 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/2 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/2 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/3 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/3 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/4 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/4 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/5 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/5 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/6 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/6 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/7 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/7 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/8 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/8 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/9 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/9 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/10 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/10 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/11 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/11 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/12 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/12 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/13 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/13 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/14 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/14 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/15 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/15 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/16 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/16 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/17 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/17 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/18 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/18 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/19 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/19 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/20 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/20 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/21 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/21 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/22 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/22 (0 ms) 18: [----------] 23 tests from WithParameters/FreeEnergyParameterTest (0 ms total) 18: 18: [----------] 17 tests from WithParameters/LangevinTest 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/0 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/0 (0 ms) 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/1 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/1 (0 ms) 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/2 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/2 (0 ms) 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/3 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/3 (0 ms) 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/4 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/4 (0 ms) 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/5 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/5 (0 ms) 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/6 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/6 (0 ms) 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/7 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/7 (0 ms) 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/8 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/8 (0 ms) 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/9 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/9 (0 ms) 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/10 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/10 (0 ms) 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/11 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/11 (0 ms) 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/12 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/12 (0 ms) 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/13 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/13 (0 ms) 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/14 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/14 (0 ms) 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/15 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/15 (0 ms) 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/16 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/16 (0 ms) 18: [----------] 17 tests from WithParameters/LangevinTest (1 ms total) 18: 18: [----------] 16 tests from WithParameters/LeapFrogTest 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/0 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/1 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/1 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/2 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/2 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/3 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/3 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/8 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) 18: [----------] 16 tests from WithParameters/LeapFrogTest (11 ms total) 18: 18: [----------] 140 tests from Cubic/ParrRahmTest 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__100 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_0 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__100 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_0 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_0 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_0 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv__100 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv__100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv__1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_0 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_0 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_0 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_0 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv__100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv__100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv__1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_0 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_0 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) 18: [----------] 140 tests from Cubic/ParrRahmTest (5 ms total) 18: 18: [----------] 140 tests from Rectilinear/ParrRahmTest 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_0 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_0 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_0 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_0 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv__100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv__100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_0 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_0 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_0 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_0 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_0 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_0 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv__100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv__100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_0 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_0 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) 18: [----------] 140 tests from Rectilinear/ParrRahmTest (5 ms total) 18: 18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv__1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv__100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv__1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv__100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv__1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) 18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (5 ms total) 18: 18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_0 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_0 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_0 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv__1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_0 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_0 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_0 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_0 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv__1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_0 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) 18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (5 ms total) 18: 18: [----------] 140 tests from TruncOct/ParrRahmTest 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__100 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__100 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__100 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__100 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv_100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv__100 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv__1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv_100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv__100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv__1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) 18: [----------] 140 tests from TruncOct/ParrRahmTest (5 ms total) 18: 18: [----------] 140 tests from Other/ParrRahmTest 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__100 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1e_07 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1e_07 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__100 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__1e_07 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_1e_07 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv__100 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv__100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv__1e_07 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_1e_07 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1e_07 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1e_07 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__1e_07 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_1e_07 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_1 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv__100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv__100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv__1e_07 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1e_07 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) 18: [----------] 140 tests from Other/ParrRahmTest (5 ms total) 18: 18: [----------] 13 tests from WithParameters/SettleTest 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/0 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/1 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/2 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/2 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/3 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/4 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/5 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/6 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) 18: [----------] 13 tests from WithParameters/SettleTest (4 ms total) 18: 18: [----------] Global test environment tear-down 18: [==========] 1032 tests from 27 test suites ran. (80 ms total) 18: [ PASSED ] 1032 tests. 18/96 Test #18: MdlibUnitTest ................................ Passed 0.43 sec test 19 Start 19: AwhTest 19: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/awh-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/AwhTest.xml" 19: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests 19: Test timeout computed to be: 30 19: [==========] Running 25 tests from 9 test suites. 19: [----------] Global test environment set-up. 19: [----------] 3 tests from SerializationTest 19: [ RUN ] SerializationTest.CanSerializeDimParams 19: [ OK ] SerializationTest.CanSerializeDimParams (0 ms) 19: [ RUN ] SerializationTest.CanSerializeBiasParams 19: [ OK ] SerializationTest.CanSerializeBiasParams (0 ms) 19: [ RUN ] SerializationTest.CanSerializeAwhParams 19: [ OK ] SerializationTest.CanSerializeAwhParams (0 ms) 19: [----------] 3 tests from SerializationTest (0 ms total) 19: 19: [----------] 1 test from BiasTest 19: [ RUN ] BiasTest.DetectsCovering 19: [ OK ] BiasTest.DetectsCovering (0 ms) 19: [----------] 1 test from BiasTest (0 ms total) 19: 19: [----------] 1 test from biasGridTest 19: [ RUN ] biasGridTest.neighborhood 19: [ OK ] biasGridTest.neighborhood (0 ms) 19: [----------] 1 test from biasGridTest (0 ms total) 19: 19: [----------] 2 tests from BiasFepLambdaStateTest 19: [ RUN ] BiasFepLambdaStateTest.DetectsCovering 19: [ OK ] BiasFepLambdaStateTest.DetectsCovering (2 ms) 19: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 19: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) 19: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total) 19: 19: [----------] 8 tests from WithParameters/BiasTest 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) 19: [----------] 8 tests from WithParameters/BiasTest (3 ms total) 19: 19: [----------] 2 tests from WithParameters/BiasStateTest 19: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 19: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (0 ms) 19: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 19: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (0 ms) 19: [----------] 2 tests from WithParameters/BiasStateTest (0 ms total) 19: 19: [----------] 1 test from WithParameters/UserInputTest 19: [ RUN ] WithParameters/UserInputTest.ParsesUser3DInput/0 19: [ OK ] WithParameters/UserInputTest.ParsesUser3DInput/0 (0 ms) 19: [----------] 1 test from WithParameters/UserInputTest (0 ms total) 19: 19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) 19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (16 ms total) 19: 19: [----------] 3 tests from WithParameters/FrictionMetricTest 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms) 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (11 ms) 19: [----------] 3 tests from WithParameters/FrictionMetricTest (13 ms total) 19: 19: [----------] Global test environment tear-down 19: [==========] 25 tests from 9 test suites ran. (39 ms total) 19: [ PASSED ] 25 tests. 19/96 Test #19: AwhTest ...................................... Passed 0.33 sec test 20 Start 20: DensityFittingAppliedForcesUnitTest 20: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/density_fitting_applied_forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/DensityFittingAppliedForcesUnitTest.xml" 20: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests 20: Test timeout computed to be: 30 20: [==========] Running 18 tests from 4 test suites. 20: [----------] Global test environment set-up. 20: [----------] 2 tests from DensityFittingTest 20: [ RUN ] DensityFittingTest.ForceProviderLackingInputThrows 20: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) 20: [ RUN ] DensityFittingTest.SingleAtom 20: [ OK ] DensityFittingTest.SingleAtom (0 ms) 20: [----------] 2 tests from DensityFittingTest (0 ms total) 20: 20: [----------] 7 tests from DensityFittingAmplitudeLookupTest 20: [ RUN ] DensityFittingAmplitudeLookupTest.Unity 20: [ OK ] DensityFittingAmplitudeLookupTest.Unity (0 ms) 20: [ RUN ] DensityFittingAmplitudeLookupTest.Charge 20: [ OK ] DensityFittingAmplitudeLookupTest.Charge (0 ms) 20: [ RUN ] DensityFittingAmplitudeLookupTest.Masses 20: [ OK ] DensityFittingAmplitudeLookupTest.Masses (0 ms) 20: [ RUN ] DensityFittingAmplitudeLookupTest.CanCopyAssign 20: [ OK ] DensityFittingAmplitudeLookupTest.CanCopyAssign (0 ms) 20: [ RUN ] DensityFittingAmplitudeLookupTest.CanCopyConstruct 20: [ OK ] DensityFittingAmplitudeLookupTest.CanCopyConstruct (0 ms) 20: [ RUN ] DensityFittingAmplitudeLookupTest.CanMoveAssign 20: [ OK ] DensityFittingAmplitudeLookupTest.CanMoveAssign (0 ms) 20: [ RUN ] DensityFittingAmplitudeLookupTest.CanMoveConstruct 20: [ OK ] DensityFittingAmplitudeLookupTest.CanMoveConstruct (0 ms) 20: [----------] 7 tests from DensityFittingAmplitudeLookupTest (0 ms total) 20: 20: [----------] 1 test from DensityFittingForceProviderState 20: [ RUN ] DensityFittingForceProviderState.RoundTripSaving 20: [ OK ] DensityFittingForceProviderState.RoundTripSaving (0 ms) 20: [----------] 1 test from DensityFittingForceProviderState (0 ms total) 20: 20: [----------] 8 tests from DensityFittingOptionsTest 20: [ RUN ] DensityFittingOptionsTest.DefaultParameters 20: [ OK ] DensityFittingOptionsTest.DefaultParameters (0 ms) 20: [ RUN ] DensityFittingOptionsTest.OptionSetsActive 20: [ OK ] DensityFittingOptionsTest.OptionSetsActive (0 ms) 20: [ RUN ] DensityFittingOptionsTest.OutputNoDefaultValuesWhenInactive 20: [ OK ] DensityFittingOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 20: [ RUN ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive 20: [ OK ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive (0 ms) 20: [ RUN ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup 20: [ OK ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) 20: [ RUN ] DensityFittingOptionsTest.InternalsToKvt 20: [ OK ] DensityFittingOptionsTest.InternalsToKvt (0 ms) 20: [ RUN ] DensityFittingOptionsTest.KvtToInternal 20: [ OK ] DensityFittingOptionsTest.KvtToInternal (0 ms) 20: [ RUN ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent 20: [ OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms) 20: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) 20: 20: [----------] Global test environment tear-down 20: [==========] 18 tests from 4 test suites ran. (1 ms total) 20: [ PASSED ] 18 tests. 20/96 Test #20: DensityFittingAppliedForcesUnitTest .......... Passed 0.29 sec test 21 Start 21: QMMMAppliedForcesUnitTest 21: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/qmmm_applied_forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/QMMMAppliedForcesUnitTest.xml" 21: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests 21: Test timeout computed to be: 30 21: [==========] Running 21 tests from 5 test suites. 21: [----------] Global test environment set-up. 21: [----------] 3 tests from QMMMInputGeneratorTest 21: [ RUN ] QMMMInputGeneratorTest.CanConstruct 21: [ OK ] QMMMInputGeneratorTest.CanConstruct (0 ms) 21: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBENoLink 21: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (0 ms) 21: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBEWithLink 21: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (0 ms) 21: [----------] 3 tests from QMMMInputGeneratorTest (0 ms total) 21: 21: [----------] 7 tests from QMMMTopologyPreprocessorTest 21: [ RUN ] QMMMTopologyPreprocessorTest.CanConstruct 21: [ OK ] QMMMTopologyPreprocessorTest.CanConstruct (0 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.mdp]: 21: For a correct single-point energy evaluation with nsteps = 0, use 21: continuation = yes to avoid constraining the input coordinates. 21: 21: Generating 1-4 interactions: fudge = 0.5 21: Number of degrees of freedom in T-Coupling group rest is 21.00 21: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 21: 21: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.mdp]: 21: NVE simulation with an initial temperature of zero: will use a Verlet 21: buffer of 10%. Check your energy drift! 21: 21: 21: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.mdp]: 21: You are using a plain Coulomb cut-off, which might produce artifacts. 21: You might want to consider using PME electrostatics. 21: 21: 21: 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Setting the LD random seed to -271877123 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: 21: Generated 10 of the 10 1-4 parameter combinations 21: 21: Excluding 2 bonded neighbours molecule type 'SOL' 21: 21: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 21: Analysing residue names: 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data 21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (4 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: 21: For a correct single-point energy evaluation with nsteps = 0, use 21: continuation = yes to avoid constraining the input coordinates. 21: 21: Generating 1-4 interactions: fudge = 0.5 21: Number of degrees of freedom in T-Coupling group rest is 21.00 21: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 21: 21: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: 21: NVE simulation with an initial temperature of zero: will use a Verlet 21: buffer of 10%. Check your energy drift! 21: 21: 21: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: 21: You are using a plain Coulomb cut-off, which might produce artifacts. 21: You might want to consider using PME electrostatics. 21: 21: 21: 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Setting the LD random seed to 1565963087 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: 21: Generated 10 of the 10 1-4 parameter combinations 21: 21: Excluding 2 bonded neighbours molecule type 'SOL' 21: 21: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 21: Analysing residue names: 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data 21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (250 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: 21: For a correct single-point energy evaluation with nsteps = 0, use 21: continuation = yes to avoid constraining the input coordinates. 21: 21: Generating 1-4 interactions: fudge = 0.5 21: Number of degrees of freedom in T-Coupling group rest is 21.00 21: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 21: 21: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: 21: NVE simulation with an initial temperature of zero: will use a Verlet 21: buffer of 10%. Check your energy drift! 21: 21: 21: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: 21: You are using a plain Coulomb cut-off, which might produce artifacts. 21: You might want to consider using PME electrostatics. 21: 21: 21: 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Setting the LD random seed to 522714865 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: 21: Generated 10 of the 10 1-4 parameter combinations 21: 21: Excluding 2 bonded neighbours molecule type 'SOL' 21: 21: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 21: Analysing residue names: 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data 21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (143 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: 21: For a correct single-point energy evaluation with nsteps = 0, use 21: continuation = yes to avoid constraining the input coordinates. 21: 21: Generating 1-4 interactions: fudge = 0.5 21: Number of degrees of freedom in T-Coupling group rest is 63.00 21: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 21: 21: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: 21: NVE simulation: will use the initial temperature of 129.093 K for 21: determining the Verlet buffer size 21: 21: 21: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: 21: You are using a plain Coulomb cut-off, which might produce artifacts. 21: You might want to consider using PME electrostatics. 21: 21: 21: 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Setting the LD random seed to -671089042 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: 21: Generated 2145 of the 2145 1-4 parameter combinations 21: 21: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 21: 21: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 21: Analysing residue names: 21: There are: 3 Protein residues 21: Analysing Protein... 21: 21: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 129.093 K 21: 21: Calculated rlist for 1x1 atom pair-list as 1.021 nm, buffer size 0.021 nm 21: 21: Set rlist, assuming 4x4 atom pair-list, to 1.013 nm, buffer size 0.013 nm 21: 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data 21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (214 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: 21: For a correct single-point energy evaluation with nsteps = 0, use 21: continuation = yes to avoid constraining the input coordinates. 21: 21: Generating 1-4 interactions: fudge = 0.5 21: 21: NOTE 2 [file unknown]: 21: You are using constraints on all bonds, whereas the forcefield has been 21: parametrized only with constraints involving hydrogen atoms. We suggest 21: using constraints = h-bonds instead, this will also improve performance. 21: 21: 21: NOTE 3 [file unknown]: 21: For energy conservation with LINCS, lincs_iter should be 2 or larger. 21: 21: 21: Number of degrees of freedom in T-Coupling group rest is 42.00 21: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 21: 21: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: 21: NVE simulation: will use the initial temperature of 193.640 K for 21: determining the Verlet buffer size 21: 21: 21: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: 21: You are using a plain Coulomb cut-off, which might produce artifacts. 21: You might want to consider using PME electrostatics. 21: 21: 21: 21: There were 5 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Setting the LD random seed to -29557641 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: 21: Generated 2145 of the 2145 1-4 parameter combinations 21: 21: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 21: 21: turning all bonds into constraints... 21: 21: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 21: Analysing residue names: 21: There are: 3 Protein residues 21: Analysing Protein... 21: 21: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 193.64 K 21: 21: Calculated rlist for 1x1 atom pair-list as 1.023 nm, buffer size 0.023 nm 21: 21: Set rlist, assuming 4x4 atom pair-list, to 1.015 nm, buffer size 0.015 nm 21: 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data 21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (127 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: 21: For a correct single-point energy evaluation with nsteps = 0, use 21: continuation = yes to avoid constraining the input coordinates. 21: 21: Number of degrees of freedom in T-Coupling group rest is 45.00 21: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 21: 21: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: 21: NVE simulation with an initial temperature of zero: will use a Verlet 21: buffer of 10%. Check your energy drift! 21: 21: 21: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: 21: You are using a plain Coulomb cut-off, which might produce artifacts. 21: You might want to consider using PME electrostatics. 21: 21: 21: 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Setting the LD random seed to 2146688763 21: 21: Generated 3 of the 6 non-bonded parameter combinations 21: 21: Excluding 3 bonded neighbours molecule type 'VSTEST' 21: 21: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 21: 21: Cleaning up constraints and constant bonded interactions with virtual sites 21: Analysing residue names: 21: There are: 1 Other residues 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data 21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (360 ms) 21: [----------] 7 tests from QMMMTopologyPreprocessorTest (1101 ms total) 21: 21: [----------] 9 tests from QMMMOptionsTest 21: [ RUN ] QMMMOptionsTest.DefaultParameters 21: [ OK ] QMMMOptionsTest.DefaultParameters (0 ms) 21: [ RUN ] QMMMOptionsTest.OptionSetsActive 21: [ OK ] QMMMOptionsTest.OptionSetsActive (0 ms) 21: [ RUN ] QMMMOptionsTest.OutputNoDefaultValuesWhenInactive 21: [ OK ] QMMMOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 21: [ RUN ] QMMMOptionsTest.OutputDefaultValuesWhenActive 21: [ OK ] QMMMOptionsTest.OutputDefaultValuesWhenActive (0 ms) 21: [ RUN ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup 21: [ OK ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) 21: [ RUN ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup 21: [ OK ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup (0 ms) 21: [ RUN ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup 21: [ OK ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup (0 ms) 21: [ RUN ] QMMMOptionsTest.InternalsToKvtAndBack 21: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 21: [ RUN ] QMMMOptionsTest.CP2KInputProcessing 21: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) 21: [----------] 9 tests from QMMMOptionsTest (1 ms total) 21: 21: [----------] 1 test from QMMMForceProviderTest 21: [ RUN ] QMMMForceProviderTest.CanConstructOrNot 21: [ OK ] QMMMForceProviderTest.CanConstructOrNot (0 ms) 21: [----------] 1 test from QMMMForceProviderTest (0 ms total) 21: 21: [----------] 1 test from QMMMTest 21: [ RUN ] QMMMTest.ForceProviderLackingInputThrows 21: [ OK ] QMMMTest.ForceProviderLackingInputThrows (0 ms) 21: [----------] 1 test from QMMMTest (0 ms total) 21: 21: [----------] Global test environment tear-down 21: [==========] 21 tests from 5 test suites ran. (1103 ms total) 21: [ PASSED ] 21 tests. 21/96 Test #21: QMMMAppliedForcesUnitTest .................... Passed 1.39 sec test 22 Start 22: ColvarsAppliedForcesUnitTest 22: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/colvars_applied_forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/ColvarsAppliedForcesUnitTest.xml" 22: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests 22: Test timeout computed to be: 30 22: [==========] Running 16 tests from 4 test suites. 22: [----------] Global test environment set-up. 22: [----------] 1 test from ColvarsTest 22: [ RUN ] ColvarsTest.ForceProviderLackingInputThrows 22: [ OK ] ColvarsTest.ForceProviderLackingInputThrows (0 ms) 22: [----------] 1 test from ColvarsTest (0 ms total) 22: 22: [----------] 6 tests from ColvarsOptionsTest 22: [ RUN ] ColvarsOptionsTest.OutputNoDefaultValuesWhenInactive 22: [ OK ] ColvarsOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 22: [ RUN ] ColvarsOptionsTest.OutputDefaultValuesWhenActive 22: [ OK ] ColvarsOptionsTest.OutputDefaultValuesWhenActive (0 ms) 22: [ RUN ] ColvarsOptionsTest.OutputValuesWhenActive 22: [ OK ] ColvarsOptionsTest.OutputValuesWhenActive (0 ms) 22: [ RUN ] ColvarsOptionsTest.OptionSetsActive 22: [ OK ] ColvarsOptionsTest.OptionSetsActive (0 ms) 22: [ RUN ] ColvarsOptionsTest.InternalsToKvtAndBack 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.mdp]: 22: For a correct single-point energy evaluation with nsteps = 0, use 22: continuation = yes to avoid constraining the input coordinates. 22: 22: Generating 1-4 interactions: fudge = 0.5 22: Number of degrees of freedom in T-Coupling group rest is 21.00 22: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 22: 22: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.mdp]: 22: NVE simulation with an initial temperature of zero: will use a Verlet 22: buffer of 10%. Check your energy drift! 22: 22: 22: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.mdp]: 22: You are using a plain Coulomb cut-off, which might produce artifacts. 22: You might want to consider using PME electrostatics. 22: 22: 22: 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Setting the LD random seed to 1590408959 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: 22: Generated 10 of the 10 1-4 parameter combinations 22: 22: Excluding 2 bonded neighbours molecule type 'SOL' 22: 22: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 22: Analysing residue names: 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data 22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (147 ms) 22: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 22: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) 22: [----------] 6 tests from ColvarsOptionsTest (147 ms total) 22: 22: [----------] 4 tests from ColvarsPreProcessorTest 22: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.mdp]: 22: For a correct single-point energy evaluation with nsteps = 0, use 22: continuation = yes to avoid constraining the input coordinates. 22: 22: Generating 1-4 interactions: fudge = 0.5 22: Number of degrees of freedom in T-Coupling group rest is 21.00 22: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 22: 22: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.mdp]: 22: NVE simulation with an initial temperature of zero: will use a Verlet 22: buffer of 10%. Check your energy drift! 22: 22: 22: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.mdp]: 22: You are using a plain Coulomb cut-off, which might produce artifacts. 22: You might want to consider using PME electrostatics. 22: 22: 22: 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Setting the LD random seed to -212205574 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: 22: Generated 10 of the 10 1-4 parameter combinations 22: 22: Excluding 2 bonded neighbours molecule type 'SOL' 22: 22: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 22: Analysing residue names: 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data 22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (194 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: 22: For a correct single-point energy evaluation with nsteps = 0, use 22: continuation = yes to avoid constraining the input coordinates. 22: 22: Generating 1-4 interactions: fudge = 0.5 22: Number of degrees of freedom in T-Coupling group rest is 21.00 22: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 22: 22: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: 22: NVE simulation with an initial temperature of zero: will use a Verlet 22: buffer of 10%. Check your energy drift! 22: 22: 22: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: 22: You are using a plain Coulomb cut-off, which might produce artifacts. 22: You might want to consider using PME electrostatics. 22: 22: 22: 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Setting the LD random seed to -1083704899 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: 22: Generated 10 of the 10 1-4 parameter combinations 22: 22: Excluding 2 bonded neighbours molecule type 'SOL' 22: 22: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 22: Analysing residue names: 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data 22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (180 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: 22: For a correct single-point energy evaluation with nsteps = 0, use 22: continuation = yes to avoid constraining the input coordinates. 22: 22: Generating 1-4 interactions: fudge = 0.5 22: Number of degrees of freedom in T-Coupling group rest is 21.00 22: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 22: 22: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: 22: NVE simulation with an initial temperature of zero: will use a Verlet 22: buffer of 10%. Check your energy drift! 22: 22: 22: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: 22: You are using a plain Coulomb cut-off, which might produce artifacts. 22: You might want to consider using PME electrostatics. 22: 22: 22: 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Setting the LD random seed to 799876990 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: 22: Generated 10 of the 10 1-4 parameter combinations 22: 22: Excluding 2 bonded neighbours molecule type 'SOL' 22: 22: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 22: Analysing residue names: 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data 22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (300 ms) 22: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: 22: For a correct single-point energy evaluation with nsteps = 0, use 22: continuation = yes to avoid constraining the input coordinates. 22: 22: Generating 1-4 interactions: fudge = 0.5 22: Number of degrees of freedom in T-Coupling group rest is 21.00 22: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 22: 22: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: 22: NVE simulation with an initial temperature of zero: will use a Verlet 22: buffer of 10%. Check your energy drift! 22: 22: 22: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: 22: You are using a plain Coulomb cut-off, which might produce artifacts. 22: You might want to consider using PME electrostatics. 22: 22: 22: 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Setting the LD random seed to -1208487937 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: 22: Generated 10 of the 10 1-4 parameter combinations 22: 22: Excluding 2 bonded neighbours molecule type 'SOL' 22: 22: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 22: Analysing residue names: 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data 22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (261 ms) 22: [----------] 4 tests from ColvarsPreProcessorTest (937 ms total) 22: 22: [----------] 5 tests from ColvarsForceProviderTest 22: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot 22: [ OK ] ColvarsForceProviderTest.CanConstructOrNot (0 ms) 22: [ RUN ] ColvarsForceProviderTest.SimpleInputs 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.mdp]: 22: For a correct single-point energy evaluation with nsteps = 0, use 22: continuation = yes to avoid constraining the input coordinates. 22: 22: Generating 1-4 interactions: fudge = 0.5 22: Number of degrees of freedom in T-Coupling group rest is 21.00 22: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 22: 22: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.mdp]: 22: NVE simulation with an initial temperature of zero: will use a Verlet 22: buffer of 10%. Check your energy drift! 22: 22: 22: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.mdp]: 22: You are using a plain Coulomb cut-off, which might produce artifacts. 22: You might want to consider using PME electrostatics. 22: 22: 22: 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Setting the LD random seed to -272639030 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: 22: Generated 10 of the 10 1-4 parameter combinations 22: 22: Excluding 2 bonded neighbours molecule type 'SOL' 22: 22: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 22: Analysing residue names: 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data 22: [ OK ] ColvarsForceProviderTest.SimpleInputs (180 ms) 22: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: 22: For a correct single-point energy evaluation with nsteps = 0, use 22: continuation = yes to avoid constraining the input coordinates. 22: 22: Generating 1-4 interactions: fudge = 0.5 22: Number of degrees of freedom in T-Coupling group rest is 21.00 22: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 22: 22: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: 22: NVE simulation with an initial temperature of zero: will use a Verlet 22: buffer of 10%. Check your energy drift! 22: 22: 22: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: 22: You are using a plain Coulomb cut-off, which might produce artifacts. 22: You might want to consider using PME electrostatics. 22: 22: 22: 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Setting the LD random seed to -404392201 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: 22: Generated 10 of the 10 1-4 parameter combinations 22: 22: Excluding 2 bonded neighbours molecule type 'SOL' 22: 22: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 22: Analysing residue names: 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data 22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (218 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: 22: For a correct single-point energy evaluation with nsteps = 0, use 22: continuation = yes to avoid constraining the input coordinates. 22: 22: Generating 1-4 interactions: fudge = 0.5 22: Number of degrees of freedom in T-Coupling group rest is 21.00 22: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 22: 22: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: 22: NVE simulation with an initial temperature of zero: will use a Verlet 22: buffer of 10%. Check your energy drift! 22: 22: 22: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: 22: You are using a plain Coulomb cut-off, which might produce artifacts. 22: You might want to consider using PME electrostatics. 22: 22: 22: 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Setting the LD random seed to -1075315753 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: 22: Generated 10 of the 10 1-4 parameter combinations 22: 22: Excluding 2 bonded neighbours molecule type 'SOL' 22: 22: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 22: Analysing residue names: 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data 22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (274 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: 22: For a correct single-point energy evaluation with nsteps = 0, use 22: continuation = yes to avoid constraining the input coordinates. 22: 22: Generating 1-4 interactions: fudge = 0.5 22: Number of degrees of freedom in T-Coupling group rest is 66.00 22: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 22: 22: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: 22: NVE simulation: will use the initial temperature of 300.368 K for 22: determining the Verlet buffer size 22: 22: 22: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: 22: You are using a plain Coulomb cut-off, which might produce artifacts. 22: You might want to consider using PME electrostatics. 22: 22: 22: 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Setting the LD random seed to -45220 22: 22: Generated 2211 of the 2211 non-bonded parameter combinations 22: 22: Generated 2211 of the 2211 1-4 parameter combinations 22: 22: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 22: 22: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 22: Analysing residue names: 22: There are: 2 Protein residues 22: Analysing Protein... 22: 22: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K 22: 22: Calculated rlist for 1x1 atom pair-list as 1.048 nm, buffer size 0.048 nm 22: 22: Set rlist, assuming 4x4 atom pair-list, to 1.036 nm, buffer size 0.036 nm 22: 22: Note that mdrun will redetermine rlist based on the actual pair-list setup 22: 22: This run will generate roughly 0 Mb of data 22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (217 ms) 22: [----------] 5 tests from ColvarsForceProviderTest (891 ms total) 22: 22: [----------] Global test environment tear-down 22: [==========] 16 tests from 4 test suites ran. (1976 ms total) 22: [ PASSED ] 16 tests. 22/96 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 2.38 sec test 23 Start 23: PlumedAppliedForcesUnitTests 23: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/plumed_applied_forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/PlumedAppliedForcesUnitTests.xml" 23: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests 23: Test timeout computed to be: 30 23: [==========] Running 8 tests from 1 test suite. 23: [----------] Global test environment set-up. 23: [----------] 8 tests from PlumedOptionsTest 23: [ RUN ] PlumedOptionsTest.defaultConstructor 23: [ OK ] PlumedOptionsTest.defaultConstructor (0 ms) 23: [ RUN ] PlumedOptionsTest.setTimeStep 23: [ OK ] PlumedOptionsTest.setTimeStep (0 ms) 23: [ RUN ] PlumedOptionsTest.setStartingBehavior 23: [ OK ] PlumedOptionsTest.setStartingBehavior (0 ms) 23: [ RUN ] PlumedOptionsTest.setPlumedFile 23: [ OK ] PlumedOptionsTest.setPlumedFile (0 ms) 23: [ RUN ] PlumedOptionsTest.setPlumedFileNotSet 23: [ OK ] PlumedOptionsTest.setPlumedFileNotSet (0 ms) 23: [ RUN ] PlumedOptionsTest.setEnsembleTemperature_data 23: [ OK ] PlumedOptionsTest.setEnsembleTemperature_data (0 ms) 23: [ RUN ] PlumedOptionsTest.setEnsembleTemperature_notConstant 23: [ OK ] PlumedOptionsTest.setEnsembleTemperature_notConstant (0 ms) 23: [ RUN ] PlumedOptionsTest.setTopology 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_4water.mdp]: 23: For a correct single-point energy evaluation with nsteps = 0, use 23: continuation = yes to avoid constraining the input coordinates. 23: 23: Generating 1-4 interactions: fudge = 0.5 23: Number of degrees of freedom in T-Coupling group rest is 21.00 23: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 23: 23: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_4water.mdp]: 23: NVE simulation with an initial temperature of zero: will use a Verlet 23: buffer of 10%. Check your energy drift! 23: 23: 23: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_4water.mdp]: 23: You are using a plain Coulomb cut-off, which might produce artifacts. 23: You might want to consider using PME electrostatics. 23: 23: 23: 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_angles1.mdp]: 23: For a correct single-point energy evaluation with nsteps = 0, use 23: continuation = yes to avoid constraining the input coordinates. 23: 23: 23: NOTE 2 [file angles1.top, line 72]: 23: In moleculetype 'butane' 4 atoms are not bound by a potential or 23: constraint to any other atom in the same moleculetype. Although 23: technically this might not cause issues in a simulation, this often means 23: that the user forgot to add a bond/potential/constraint or put multiple 23: molecules in the same moleculetype definition by mistake. Run with -v to 23: get information for each atom. 23: 23: Number of degrees of freedom in T-Coupling group rest is 9.00 23: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 23: 23: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_angles1.mdp]: 23: NVE simulation: will use the initial temperature of 238.919 K for 23: determining the Verlet buffer size 23: 23: 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_angles1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_angles1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon5832.mdp]: 23: For a correct single-point energy evaluation with nsteps = 0, use 23: continuation = yes to avoid constraining the input coordinates. 23: 23: Number of degrees of freedom in T-Coupling group rest is 17493.00 23: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 23: 23: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon5832.mdp]: 23: NVE simulation: will use the initial temperature of 67.983 K for 23: determining the Verlet buffer size 23: 23: 23: There were 2 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon5832.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon5832.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon4.mdp]: 23: For a correct single-point energy evaluation with nsteps = 0, use 23: continuation = yes to avoid constraining the input coordinates. 23: 23: Number of degrees of freedom in T-Coupling group rest is 9.00 23: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 23: 23: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon4.mdp]: 23: NVE simulation with an initial temperature of zero: will use a Verlet 23: buffer of 10%. Check your energy drift! 23: 23: 23: There were 2 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_argon4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_dipoles.mdp]: 23: For a correct single-point energy evaluation with nsteps = 0, use 23: continuation = yes to avoid constraining the input coordinates. 23: 23: Number of degrees of freedom in T-Coupling group rest is 9.00 23: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 23: 23: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_dipoles.mdp]: 23: NVE simulation with an initial temperature of zero: will use a Verlet 23: buffer of 10%. Check your energy drift! 23: 23: 23: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_dipoles.mdp]: 23: You are using a plain Coulomb cut-off, which might produce artifacts. 23: You might want to consider using PME electrostatics. 23: 23: 23: 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_dipoles.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_dipoles.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.mdp]: 23: For a correct single-point energy evaluation with nsteps = 0, use 23: continuation = yes to avoid constraining the input coordinates. 23: 23: Generating 1-4 interactions: fudge = 0.5 23: Number of degrees of freedom in T-Coupling group rest is 18.00 23: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 23: 23: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.mdp]: 23: NVE simulation: will use the initial temperature of 135.187 K for 23: determining the Verlet buffer size 23: 23: 23: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.mdp]: 23: You are using a plain Coulomb cut-off, which might produce artifacts. 23: You might want to consider using PME electrostatics. 23: 23: 23: 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Setting the LD random seed to 1961819897 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: 23: Generated 10 of the 10 1-4 parameter combinations 23: 23: Excluding 2 bonded neighbours molecule type 'SOL' 23: 23: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 23: Analysing residue names: 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data 23: Setting the LD random seed to -824490051 23: 23: Generated 3 of the 3 non-bonded parameter combinations 23: 23: Excluding 3 bonded neighbours molecule type 'butane' 23: 23: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/angles1.gro' 23: Analysing residue names: 23: There are: 1 Other residues 23: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 23: 23: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 238.919 K 23: 23: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 23: 23: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 23: 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data 23: Setting the LD random seed to -403841042 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: 23: Excluding 1 bonded neighbours molecule type 'Argon' 23: 23: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon5832.gro' 23: Analysing residue names: 23: There are: 5832 Other residues 23: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 23: 23: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 67.9831 K 23: 23: Calculated rlist for 1x1 atom pair-list as 1.001 nm, buffer size 0.001 nm 23: 23: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 23: 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data 23: Setting the LD random seed to -38961285 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: 23: Excluding 1 bonded neighbours molecule type 'ArgonA' 23: 23: Excluding 1 bonded neighbours molecule type 'ArgonB' 23: 23: Excluding 1 bonded neighbours molecule type 'ArgonC' 23: 23: Excluding 1 bonded neighbours molecule type 'ArgonD' 23: 23: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 23: Analysing residue names: 23: There are: 4 Other residues 23: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 23: 23: This run will generate roughly 0 Mb of data 23: Setting the LD random seed to -419631657 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: 23: Excluding 1 bonded neighbours molecule type 'Dipole' 23: 23: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/dipoles.gro', all velocities are zero 23: Analysing residue names: 23: There are: 2 Other residues 23: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 23: 23: This run will generate roughly 0 Mb of data 23: Setting the LD random seed to -289763489 23: 23: Generated 331705 of the 331705 non-bonded parameter combinations 23: 23: Generated 331705 of the 331705 1-4 parameter combinations 23: 23: Excluding 2 bonded neighbours molecule type 'SOL' 23: 23: Excluding 3 bonded neighbours molecule type 'methane' 23: 23: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 23: Analysing residue names: 23: There are: 1 Water residues 23: There are: 1 Other residues 23: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 23: 23: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 135.187 K 23: 23: Calculated rlist for 1x1 atom pair-list as 1.020 nm, buffer size 0.020 nm 23: 23: Set rlist, assuming 4x4 atom pair-list, to 1.013 nm, buffer size 0.013 nm 23: 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data 23: [ OK ] PlumedOptionsTest.setTopology (1020 ms) 23: [----------] 8 tests from PlumedOptionsTest (1020 ms total) 23: 23: [----------] Global test environment tear-down 23: [==========] 8 tests from 1 test suite ran. (1020 ms total) 23: [ PASSED ] 8 tests. 23/96 Test #23: PlumedAppliedForcesUnitTests ................. Passed 1.32 sec test 24 Start 24: PlumedMDTests 24: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/plumed_md-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/PlumedMDTests.xml" 24: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests 24: Test timeout computed to be: 600 24: [==========] Running 2 tests from 1 test suite. 24: [----------] Global test environment set-up. 24: [----------] 2 tests from SimplePlumedMD/PlumedRun 24: [ RUN ] SimplePlumedMD/PlumedRun.PlumedSees/0 24: ./src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp:92: Skipped 24: The GMX_TEST_PLUMED_KERNEL_IS_AVAILABLE environment variable is not set, and the PLUMED kernel was not found. 24: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 (0 ms) 24: [ RUN ] SimplePlumedMD/PlumedRun.PlumedDoes/0 24: ./src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp:92: Skipped 24: The GMX_TEST_PLUMED_KERNEL_IS_AVAILABLE environment variable is not set, and the PLUMED kernel was not found. 24: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 (0 ms) 24: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 24: 24: [----------] Global test environment tear-down 24: [==========] 2 tests from 1 test suite ran. (19 ms total) 24: [ PASSED ] 0 tests. 24: [ SKIPPED ] 2 tests, listed below: 24: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 24: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 24/96 Test #24: PlumedMDTests ................................ Passed 0.31 sec test 25 Start 25: NNPotAppliedForcesUnitTest 25: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/nnpot_applied_forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/NNPotAppliedForcesUnitTest.xml" 25: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests 25: Test timeout computed to be: 30 25: [==========] Running 12 tests from 4 test suites. 25: [----------] Global test environment set-up. 25: [----------] 1 test from NNPotTest 25: [ RUN ] NNPotTest.ForceProviderLackingInputThrows 25: [ OK ] NNPotTest.ForceProviderLackingInputThrows (0 ms) 25: [----------] 1 test from NNPotTest (0 ms total) 25: 25: [----------] 5 tests from NNPotOptionsTest 25: [ RUN ] NNPotOptionsTest.DefaultParameters 25: [ OK ] NNPotOptionsTest.DefaultParameters (0 ms) 25: [ RUN ] NNPotOptionsTest.OptionSetsActive 25: [ OK ] NNPotOptionsTest.OptionSetsActive (0 ms) 25: [ RUN ] NNPotOptionsTest.OutputNoDefaultValuesWhenInactive 25: [ OK ] NNPotOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 25: [ RUN ] NNPotOptionsTest.OutputDefaultValuesWhenActive 25: [ OK ] NNPotOptionsTest.OutputDefaultValuesWhenActive (0 ms) 25: [ RUN ] NNPotOptionsTest.InternalsToKvtAndBack 25: [ OK ] NNPotOptionsTest.InternalsToKvtAndBack (0 ms) 25: [----------] 5 tests from NNPotOptionsTest (0 ms total) 25: 25: [----------] 5 tests from NNPotTopologyPreprocessorTest 25: [ RUN ] NNPotTopologyPreprocessorTest.CanConstruct 25: [ OK ] NNPotTopologyPreprocessorTest.CanConstruct (0 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.mdp]: 25: For a correct single-point energy evaluation with nsteps = 0, use 25: continuation = yes to avoid constraining the input coordinates. 25: 25: Generating 1-4 interactions: fudge = 0.5 25: Number of degrees of freedom in T-Coupling group rest is 21.00 25: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 25: 25: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.mdp]: 25: NVE simulation with an initial temperature of zero: will use a Verlet 25: buffer of 10%. Check your energy drift! 25: 25: 25: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.mdp]: 25: You are using a plain Coulomb cut-off, which might produce artifacts. 25: You might want to consider using PME electrostatics. 25: 25: 25: 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 25: Setting the LD random seed to 2128887575 25: 25: Generated 10 of the 10 non-bonded parameter combinations 25: 25: Generated 10 of the 10 1-4 parameter combinations 25: 25: Excluding 2 bonded neighbours molecule type 'SOL' 25: 25: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 25: Analysing residue names: 25: There are: 4 Water residues 25: 25: This run will generate roughly 0 Mb of data 25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (4 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: 25: For a correct single-point energy evaluation with nsteps = 0, use 25: continuation = yes to avoid constraining the input coordinates. 25: 25: Generating 1-4 interactions: fudge = 0.5 25: Number of degrees of freedom in T-Coupling group rest is 21.00 25: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 25: 25: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: 25: NVE simulation with an initial temperature of zero: will use a Verlet 25: buffer of 10%. Check your energy drift! 25: 25: 25: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: 25: You are using a plain Coulomb cut-off, which might produce artifacts. 25: You might want to consider using PME electrostatics. 25: 25: 25: 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 25: Setting the LD random seed to -141453 25: 25: Generated 10 of the 10 non-bonded parameter combinations 25: 25: Generated 10 of the 10 1-4 parameter combinations 25: 25: Excluding 2 bonded neighbours molecule type 'SOL' 25: 25: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 25: Analysing residue names: 25: There are: 4 Water residues 25: 25: This run will generate roughly 0 Mb of data 25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (23 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: 25: For a correct single-point energy evaluation with nsteps = 0, use 25: continuation = yes to avoid constraining the input coordinates. 25: 25: Generating 1-4 interactions: fudge = 0.5 25: Number of degrees of freedom in T-Coupling group rest is 63.00 25: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 25: 25: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: 25: NVE simulation: will use the initial temperature of 129.093 K for 25: determining the Verlet buffer size 25: 25: 25: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: 25: You are using a plain Coulomb cut-off, which might produce artifacts. 25: You might want to consider using PME electrostatics. 25: 25: 25: 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 25: Setting the LD random seed to -1881616418 25: 25: Generated 2145 of the 2145 non-bonded parameter combinations 25: 25: Generated 2145 of the 2145 1-4 parameter combinations 25: 25: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 25: 25: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 25: Analysing residue names: 25: There are: 3 Protein residues 25: Analysing Protein... 25: 25: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 129.093 K 25: 25: Calculated rlist for 1x1 atom pair-list as 1.021 nm, buffer size 0.021 nm 25: 25: Set rlist, assuming 4x4 atom pair-list, to 1.013 nm, buffer size 0.013 nm 25: 25: Note that mdrun will redetermine rlist based on the actual pair-list setup 25: 25: This run will generate roughly 0 Mb of data 25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (12 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: 25: For a correct single-point energy evaluation with nsteps = 0, use 25: continuation = yes to avoid constraining the input coordinates. 25: 25: Generating 1-4 interactions: fudge = 0.5 25: 25: NOTE 2 [file unknown]: 25: You are using constraints on all bonds, whereas the forcefield has been 25: parametrized only with constraints involving hydrogen atoms. We suggest 25: using constraints = h-bonds instead, this will also improve performance. 25: 25: 25: NOTE 3 [file unknown]: 25: For energy conservation with LINCS, lincs_iter should be 2 or larger. 25: 25: 25: Number of degrees of freedom in T-Coupling group rest is 42.00 25: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 25: 25: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: 25: NVE simulation: will use the initial temperature of 193.640 K for 25: determining the Verlet buffer size 25: 25: 25: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: 25: You are using a plain Coulomb cut-off, which might produce artifacts. 25: You might want to consider using PME electrostatics. 25: 25: 25: 25: There were 5 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 25: Setting the LD random seed to -277140753 25: 25: Generated 2145 of the 2145 non-bonded parameter combinations 25: 25: Generated 2145 of the 2145 1-4 parameter combinations 25: 25: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 25: 25: turning all bonds into constraints... 25: 25: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 25: Analysing residue names: 25: There are: 3 Protein residues 25: Analysing Protein... 25: 25: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 193.64 K 25: 25: Calculated rlist for 1x1 atom pair-list as 1.023 nm, buffer size 0.023 nm 25: 25: Set rlist, assuming 4x4 atom pair-list, to 1.015 nm, buffer size 0.015 nm 25: 25: Note that mdrun will redetermine rlist based on the actual pair-list setup 25: 25: This run will generate roughly 0 Mb of data 25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (197 ms) 25: [----------] 5 tests from NNPotTopologyPreprocessorTest (236 ms total) 25: 25: [----------] 1 test from NNPotForceProviderTest 25: [ RUN ] NNPotForceProviderTest.CanConstruct 25: [ OK ] NNPotForceProviderTest.CanConstruct (0 ms) 25: [----------] 1 test from NNPotForceProviderTest (0 ms total) 25: 25: [----------] Global test environment tear-down 25: [==========] 12 tests from 4 test suites ran. (238 ms total) 25: [ PASSED ] 12 tests. 25/96 Test #25: NNPotAppliedForcesUnitTest ................... Passed 0.55 sec test 26 Start 26: AppliedForcesUnitTest 26: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/applied_forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/AppliedForcesUnitTest.xml" 26: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests 26: Test timeout computed to be: 30 26: [==========] Running 3 tests from 1 test suite. 26: [----------] Global test environment set-up. 26: [----------] 3 tests from ElectricFieldTest 26: [ RUN ] ElectricFieldTest.Static 26: [ OK ] ElectricFieldTest.Static (0 ms) 26: [ RUN ] ElectricFieldTest.Oscillating 26: [ OK ] ElectricFieldTest.Oscillating (0 ms) 26: [ RUN ] ElectricFieldTest.Pulsed 26: [ OK ] ElectricFieldTest.Pulsed (0 ms) 26: [----------] 3 tests from ElectricFieldTest (0 ms total) 26: 26: [----------] Global test environment tear-down 26: [==========] 3 tests from 1 test suite ran. (0 ms total) 26: [ PASSED ] 3 tests. 26/96 Test #26: AppliedForcesUnitTest ........................ Passed 0.29 sec test 27 Start 27: ListedForcesTest 27: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/listed_forces-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/ListedForcesTest.xml" 27: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests 27: Test timeout computed to be: 30 27: [==========] Running 132 tests from 9 test suites. 27: [----------] Global test environment set-up. 27: [----------] 24 tests from Bond/ListedForcesTest 27: [ RUN ] Bond/ListedForcesTest.Ifunc/0 27: [ OK ] Bond/ListedForcesTest.Ifunc/0 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/1 27: [ OK ] Bond/ListedForcesTest.Ifunc/1 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/2 27: [ OK ] Bond/ListedForcesTest.Ifunc/2 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/3 27: [ OK ] Bond/ListedForcesTest.Ifunc/3 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/4 27: [ OK ] Bond/ListedForcesTest.Ifunc/4 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/5 27: [ OK ] Bond/ListedForcesTest.Ifunc/5 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/6 27: [ OK ] Bond/ListedForcesTest.Ifunc/6 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/7 27: [ OK ] Bond/ListedForcesTest.Ifunc/7 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/8 27: [ OK ] Bond/ListedForcesTest.Ifunc/8 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/9 27: [ OK ] Bond/ListedForcesTest.Ifunc/9 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/10 27: [ OK ] Bond/ListedForcesTest.Ifunc/10 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/11 27: [ OK ] Bond/ListedForcesTest.Ifunc/11 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/12 27: [ OK ] Bond/ListedForcesTest.Ifunc/12 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/13 27: [ OK ] Bond/ListedForcesTest.Ifunc/13 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/14 27: [ OK ] Bond/ListedForcesTest.Ifunc/14 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/15 27: [ OK ] Bond/ListedForcesTest.Ifunc/15 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/16 27: [ OK ] Bond/ListedForcesTest.Ifunc/16 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/17 27: [ OK ] Bond/ListedForcesTest.Ifunc/17 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/18 27: [ OK ] Bond/ListedForcesTest.Ifunc/18 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/19 27: [ OK ] Bond/ListedForcesTest.Ifunc/19 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/20 27: [ OK ] Bond/ListedForcesTest.Ifunc/20 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/21 27: [ OK ] Bond/ListedForcesTest.Ifunc/21 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/22 27: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/23 27: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) 27: [----------] 24 tests from Bond/ListedForcesTest (4 ms total) 27: 27: [----------] 33 tests from Angle/ListedForcesTest 27: [ RUN ] Angle/ListedForcesTest.Ifunc/0 27: [ OK ] Angle/ListedForcesTest.Ifunc/0 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/1 27: [ OK ] Angle/ListedForcesTest.Ifunc/1 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/2 27: [ OK ] Angle/ListedForcesTest.Ifunc/2 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/3 27: [ OK ] Angle/ListedForcesTest.Ifunc/3 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/4 27: [ OK ] Angle/ListedForcesTest.Ifunc/4 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/5 27: [ OK ] Angle/ListedForcesTest.Ifunc/5 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/6 27: [ OK ] Angle/ListedForcesTest.Ifunc/6 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/7 27: [ OK ] Angle/ListedForcesTest.Ifunc/7 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/8 27: [ OK ] Angle/ListedForcesTest.Ifunc/8 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/9 27: [ OK ] Angle/ListedForcesTest.Ifunc/9 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/10 27: [ OK ] Angle/ListedForcesTest.Ifunc/10 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/11 27: [ OK ] Angle/ListedForcesTest.Ifunc/11 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/12 27: [ OK ] Angle/ListedForcesTest.Ifunc/12 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/13 27: [ OK ] Angle/ListedForcesTest.Ifunc/13 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/14 27: [ OK ] Angle/ListedForcesTest.Ifunc/14 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/15 27: [ OK ] Angle/ListedForcesTest.Ifunc/15 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/16 27: [ OK ] Angle/ListedForcesTest.Ifunc/16 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/17 27: [ OK ] Angle/ListedForcesTest.Ifunc/17 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/18 27: [ OK ] Angle/ListedForcesTest.Ifunc/18 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/19 27: [ OK ] Angle/ListedForcesTest.Ifunc/19 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/20 27: [ OK ] Angle/ListedForcesTest.Ifunc/20 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/21 27: [ OK ] Angle/ListedForcesTest.Ifunc/21 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/22 27: [ OK ] Angle/ListedForcesTest.Ifunc/22 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/23 27: [ OK ] Angle/ListedForcesTest.Ifunc/23 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/24 27: [ OK ] Angle/ListedForcesTest.Ifunc/24 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/25 27: [ OK ] Angle/ListedForcesTest.Ifunc/25 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/26 27: [ OK ] Angle/ListedForcesTest.Ifunc/26 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/27 27: [ OK ] Angle/ListedForcesTest.Ifunc/27 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/28 27: [ OK ] Angle/ListedForcesTest.Ifunc/28 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/29 27: [ OK ] Angle/ListedForcesTest.Ifunc/29 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/30 27: [ OK ] Angle/ListedForcesTest.Ifunc/30 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/31 27: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/32 27: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) 27: [----------] 33 tests from Angle/ListedForcesTest (5 ms total) 27: 27: [----------] 18 tests from Dihedral/ListedForcesTest 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/0 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/1 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/2 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/2 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/3 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/3 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/4 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/4 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/5 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/5 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/6 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/6 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/7 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/7 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/8 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/9 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/9 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/10 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/10 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/11 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/11 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/12 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/12 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/13 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/13 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/14 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/14 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/15 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/15 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/16 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) 27: [----------] 18 tests from Dihedral/ListedForcesTest (3 ms total) 27: 27: [----------] 12 tests from Polarize/ListedForcesTest 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 27: [ OK ] Polarize/ListedForcesTest.Ifunc/0 (0 ms) 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/1 27: [ OK ] Polarize/ListedForcesTest.Ifunc/1 (0 ms) 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/2 27: [ OK ] Polarize/ListedForcesTest.Ifunc/2 (0 ms) 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/3 27: [ OK ] Polarize/ListedForcesTest.Ifunc/3 (0 ms) 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/4 27: [ OK ] Polarize/ListedForcesTest.Ifunc/4 (0 ms) 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/5 27: [ OK ] Polarize/ListedForcesTest.Ifunc/5 (0 ms) 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/6 27: [ OK ] Polarize/ListedForcesTest.Ifunc/6 (0 ms) 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/7 27: [ OK ] Polarize/ListedForcesTest.Ifunc/7 (0 ms) 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/8 27: [ OK ] Polarize/ListedForcesTest.Ifunc/8 (0 ms) 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/9 27: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (0 ms) 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/10 27: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 27: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) 27: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total) 27: 27: [----------] 18 tests from Restraints/ListedForcesTest 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 27: [ OK ] Restraints/ListedForcesTest.Ifunc/0 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/1 27: [ OK ] Restraints/ListedForcesTest.Ifunc/1 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/2 27: [ OK ] Restraints/ListedForcesTest.Ifunc/2 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/3 27: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/4 27: [ OK ] Restraints/ListedForcesTest.Ifunc/4 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/5 27: [ OK ] Restraints/ListedForcesTest.Ifunc/5 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/6 27: [ OK ] Restraints/ListedForcesTest.Ifunc/6 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/7 27: [ OK ] Restraints/ListedForcesTest.Ifunc/7 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/8 27: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/9 27: [ OK ] Restraints/ListedForcesTest.Ifunc/9 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/10 27: [ OK ] Restraints/ListedForcesTest.Ifunc/10 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/11 27: [ OK ] Restraints/ListedForcesTest.Ifunc/11 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/12 27: [ OK ] Restraints/ListedForcesTest.Ifunc/12 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/13 27: [ OK ] Restraints/ListedForcesTest.Ifunc/13 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/14 27: [ OK ] Restraints/ListedForcesTest.Ifunc/14 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/15 27: [ OK ] Restraints/ListedForcesTest.Ifunc/15 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/16 27: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 27: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) 27: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) 27: 27: [----------] 3 tests from BondZeroLength/ListedForcesTest 27: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 27: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/0 (0 ms) 27: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/1 27: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/1 (0 ms) 27: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/2 27: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/2 (0 ms) 27: [----------] 3 tests from BondZeroLength/ListedForcesTest (0 ms total) 27: 27: [----------] 3 tests from AngleZero/ListedForcesTest 27: [ RUN ] AngleZero/ListedForcesTest.Ifunc/0 27: [ OK ] AngleZero/ListedForcesTest.Ifunc/0 (0 ms) 27: [ RUN ] AngleZero/ListedForcesTest.Ifunc/1 27: [ OK ] AngleZero/ListedForcesTest.Ifunc/1 (0 ms) 27: [ RUN ] AngleZero/ListedForcesTest.Ifunc/2 27: [ OK ] AngleZero/ListedForcesTest.Ifunc/2 (0 ms) 27: [----------] 3 tests from AngleZero/ListedForcesTest (0 ms total) 27: 27: [----------] 12 tests from 14Interaction/ListedForcesPairsTest 27: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/0 27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/0 (0 ms) 27: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/1 27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/1 (0 ms) 27: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/2 27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/2 (0 ms) 27: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/3 27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/3 (0 ms) 27: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/4 27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/4 (0 ms) 27: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/5 27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/5 (0 ms) 27: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/6 27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/6 (0 ms) 27: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/7 27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/7 (0 ms) 27: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/8 27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/8 (0 ms) 27: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/9 27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/9 (0 ms) 27: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/10 27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 27: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) 27: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total) 27: 27: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 27: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 27: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 (0 ms) 27: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/1 27: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/1 (0 ms) 27: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/2 27: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/2 (0 ms) 27: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/3 27: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/3 (0 ms) 27: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/4 27: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/4 (0 ms) 27: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/5 27: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/5 (0 ms) 27: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/6 27: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/6 (0 ms) 27: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 27: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 27: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 27: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) 27: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) 27: 27: [----------] Global test environment tear-down 27: [==========] 132 tests from 9 test suites ran. (24 ms total) 27: [ PASSED ] 132 tests. 27/96 Test #27: ListedForcesTest ............................. Passed 0.31 sec test 28 Start 28: NbnxmTests 28: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/nbnxm-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/NbnxmTests.xml" 28: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests 28: Test timeout computed to be: 30 28: [==========] Running 383 tests from 4 test suites. 28: [----------] Global test environment set-up. 28: [----------] 18 tests from KernelSetupTest 28: [ RUN ] KernelSetupTest.getCoulombKernelTypeRF 28: [ OK ] KernelSetupTest.getCoulombKernelTypeRF (0 ms) 28: [ RUN ] KernelSetupTest.getCoulombKernelTypeCut 28: [ OK ] KernelSetupTest.getCoulombKernelTypeCut (0 ms) 28: [ RUN ] KernelSetupTest.getCoulombKernelTypeTable 28: [ OK ] KernelSetupTest.getCoulombKernelTypeTable (0 ms) 28: [ RUN ] KernelSetupTest.getCoulombKernelTypeTableTwin 28: [ OK ] KernelSetupTest.getCoulombKernelTypeTableTwin (0 ms) 28: [ RUN ] KernelSetupTest.getCoulombKernelTypeEwald 28: [ OK ] KernelSetupTest.getCoulombKernelTypeEwald (0 ms) 28: [ RUN ] KernelSetupTest.getCoulombKernelTypeEwaldTwin 28: [ OK ] KernelSetupTest.getCoulombKernelTypeEwaldTwin (0 ms) 28: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutCombGeomNone 28: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutCombGeomNone (0 ms) 28: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutCombGeomPotShift 28: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutCombGeomPotShift (0 ms) 28: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutCombLBNone 28: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutCombLBNone (0 ms) 28: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutCombLBPotShift 28: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutCombLBPotShift (0 ms) 28: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutCombNoneNone 28: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutCombNoneNone (0 ms) 28: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutCombNonePotShift 28: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutCombNonePotShift (0 ms) 28: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutThrows 28: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutThrows (0 ms) 28: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutForceSwitch 28: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutForceSwitch (0 ms) 28: [ RUN ] KernelSetupTest.getVdwKernelTypePmeGeom 28: [ OK ] KernelSetupTest.getVdwKernelTypePmeGeom (0 ms) 28: [ RUN ] KernelSetupTest.getVdwKernelTypePmeNone 28: [ OK ] KernelSetupTest.getVdwKernelTypePmeNone (0 ms) 28: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutPotSwitch 28: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutPotSwitch (0 ms) 28: [ RUN ] KernelSetupTest.getVdwKernelTypeAllCountThrows 28: [ OK ] KernelSetupTest.getVdwKernelTypeAllCountThrows (0 ms) 28: [----------] 18 tests from KernelSetupTest (0 ms total) 28: 28: [----------] 2 tests from SimdEnergyAccumulatorTest 28: [ RUN ] SimdEnergyAccumulatorTest.SingleEnergyGroupSimd4xM 28: [ OK ] SimdEnergyAccumulatorTest.SingleEnergyGroupSimd4xM (0 ms) 28: [ RUN ] SimdEnergyAccumulatorTest.EnergyGroupsSimd4xM 28: [ OK ] SimdEnergyAccumulatorTest.EnergyGroupsSimd4xM (0 ms) 28: [----------] 2 tests from SimdEnergyAccumulatorTest (0 ms total) 28: 28: [----------] 3 tests from WithParameters/CpuListDiagonalExclusionsTest 28: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0 28: [ OK ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0 (0 ms) 28: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/1 28: [ OK ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/1 (0 ms) 28: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/2 28: [ OK ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/2 (0 ms) 28: [----------] 3 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total) 28: 28: [----------] 360 tests from Combinations/NbnxmKernelTest 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) 28: [----------] 360 tests from Combinations/NbnxmKernelTest (392 ms total) 28: 28: [----------] Global test environment tear-down 28: [==========] 383 tests from 4 test suites ran. (393 ms total) 28: [ PASSED ] 185 tests. 28: [ SKIPPED ] 198 tests, listed below: 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 28/96 Test #28: NbnxmTests ................................... Passed 0.86 sec test 29 Start 29: NbnxmGpuTests 29: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/nbnxm-gpu-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/NbnxmGpuTests.xml" 29: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests 29: Test timeout computed to be: 30 29: [==========] Running 0 tests from 0 test suites. 29: [==========] 0 tests from 0 test suites ran. (0 ms total) 29: [ PASSED ] 0 tests. 29/96 Test #29: NbnxmGpuTests ................................ Passed 0.33 sec test 30 Start 30: CommandLineUnitTests 30: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/commandline-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/CommandLineUnitTests.xml" 30: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests 30: Test timeout computed to be: 30 30: [==========] Running 60 tests from 7 test suites. 30: [----------] Global test environment set-up. 30: [----------] 3 tests from CommandLineHelpModuleTest 30: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp 30: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (0 ms) 30: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 30: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 30: [ RUN ] CommandLineHelpModuleTest.ExportsHelp 30: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) 30: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) 30: 30: [----------] 7 tests from CommandLineHelpWriterTest 30: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes 30: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (0 ms) 30: [ RUN ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables 30: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (0 ms) 30: [ RUN ] CommandLineHelpWriterTest.HandlesLongFileOptions 30: [ OK ] CommandLineHelpWriterTest.HandlesLongFileOptions (0 ms) 30: [ RUN ] CommandLineHelpWriterTest.HandlesLongOptions 30: [ OK ] CommandLineHelpWriterTest.HandlesLongOptions (0 ms) 30: [ RUN ] CommandLineHelpWriterTest.HandlesOptionGroups 30: [ OK ] CommandLineHelpWriterTest.HandlesOptionGroups (0 ms) 30: [ RUN ] CommandLineHelpWriterTest.HandlesHelpText 30: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 30: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 30: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) 30: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) 30: 30: [----------] 6 tests from CommandLineModuleManagerTest 30: [ RUN ] CommandLineModuleManagerTest.RunsModule 30: [ OK ] CommandLineModuleManagerTest.RunsModule (0 ms) 30: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelp 30: [ OK ] CommandLineModuleManagerTest.RunsModuleHelp (0 ms) 30: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet 30: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet (0 ms) 30: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpWithDashH 30: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashH (0 ms) 30: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule 30: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule (0 ms) 30: [ RUN ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames 30: [ OK ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames (0 ms) 30: [----------] 6 tests from CommandLineModuleManagerTest (0 ms total) 30: 30: [----------] 13 tests from CommandLineParserTest 30: [ RUN ] CommandLineParserTest.HandlesSingleValues 30: [ OK ] CommandLineParserTest.HandlesSingleValues (0 ms) 30: [ RUN ] CommandLineParserTest.HandlesBooleanWithoutArgument 30: [ OK ] CommandLineParserTest.HandlesBooleanWithoutArgument (0 ms) 30: [ RUN ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument 30: [ OK ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument (0 ms) 30: [ RUN ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument 30: [ OK ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument (0 ms) 30: [ RUN ] CommandLineParserTest.HandlesNegativeNumbers 30: [ OK ] CommandLineParserTest.HandlesNegativeNumbers (0 ms) 30: [ RUN ] CommandLineParserTest.HandlesString 30: [ OK ] CommandLineParserTest.HandlesString (0 ms) 30: [ RUN ] CommandLineParserTest.RejectsStringWithMultipleValues 30: [ OK ] CommandLineParserTest.RejectsStringWithMultipleValues (0 ms) 30: [ RUN ] CommandLineParserTest.HandlesDoubleDashOptionPrefix 30: [ OK ] CommandLineParserTest.HandlesDoubleDashOptionPrefix (0 ms) 30: [ RUN ] CommandLineParserTest.HandlesOptionsStartingWithNumbers 30: [ OK ] CommandLineParserTest.HandlesOptionsStartingWithNumbers (0 ms) 30: [ RUN ] CommandLineParserTest.HandlesSkipUnknown 30: [ OK ] CommandLineParserTest.HandlesSkipUnknown (0 ms) 30: [ RUN ] CommandLineParserTest.RejectsPositionalArgumentsByDefault 30: [ OK ] CommandLineParserTest.RejectsPositionalArgumentsByDefault (0 ms) 30: [ RUN ] CommandLineParserTest.CanAllowPositionalArguments 30: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 30: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions 30: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) 30: [----------] 13 tests from CommandLineParserTest (0 ms total) 30: 30: [----------] 6 tests from CommandLineProgramContextTest 30: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath 30: [ OK ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath (0 ms) 30: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithRelativePath 30: [ OK ] CommandLineProgramContextTest.FindsBinaryWithRelativePath (0 ms) 30: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromPath 30: [ OK ] CommandLineProgramContextTest.FindsBinaryFromPath (0 ms) 30: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory 30: [ OK ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory (0 ms) 30: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink 30: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (0 ms) 30: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink 30: [ OK ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink (0 ms) 30: [----------] 6 tests from CommandLineProgramContextTest (0 ms total) 30: 30: [----------] 3 tests from OutputNamesTest 30: [ RUN ] OutputNamesTest.CanBeSuffixed 30: [ OK ] OutputNamesTest.CanBeSuffixed (0 ms) 30: [ RUN ] OutputNamesTest.HasSuffixFromNoAppend 30: [ OK ] OutputNamesTest.HasSuffixFromNoAppend (0 ms) 30: [ RUN ] OutputNamesTest.CanHavePartNumberAdded 30: [ OK ] OutputNamesTest.CanHavePartNumberAdded (0 ms) 30: [----------] 3 tests from OutputNamesTest (0 ms total) 30: 30: [----------] 22 tests from ParseCommonArgsTest 30: [ RUN ] ParseCommonArgsTest.ParsesIntegerArgs 30: [ OK ] ParseCommonArgsTest.ParsesIntegerArgs (0 ms) 30: [ RUN ] ParseCommonArgsTest.ParsesInt64Args 30: [ OK ] ParseCommonArgsTest.ParsesInt64Args (0 ms) 30: [ RUN ] ParseCommonArgsTest.ParsesRealArgs 30: [ OK ] ParseCommonArgsTest.ParsesRealArgs (0 ms) 30: [ RUN ] ParseCommonArgsTest.ParsesStringArgs 30: [ OK ] ParseCommonArgsTest.ParsesStringArgs (0 ms) 30: [ RUN ] ParseCommonArgsTest.ParsesBooleanArgs 30: [ OK ] ParseCommonArgsTest.ParsesBooleanArgs (0 ms) 30: [ RUN ] ParseCommonArgsTest.ParsesBooleanArgsToValuesOfSuitableEnum 30: [ OK ] ParseCommonArgsTest.ParsesBooleanArgsToValuesOfSuitableEnum (0 ms) 30: [ RUN ] ParseCommonArgsTest.ParsesVectorArgs 30: [ OK ] ParseCommonArgsTest.ParsesVectorArgs (0 ms) 30: [ RUN ] ParseCommonArgsTest.ParsesTimeArgs 30: [ OK ] ParseCommonArgsTest.ParsesTimeArgs (0 ms) 30: [ RUN ] ParseCommonArgsTest.ParsesTimeArgsWithTimeUnit 30: [ OK ] ParseCommonArgsTest.ParsesTimeArgsWithTimeUnit (0 ms) 30: [ RUN ] ParseCommonArgsTest.ParsesEnumArgs 30: [ OK ] ParseCommonArgsTest.ParsesEnumArgs (0 ms) 30: [ RUN ] ParseCommonArgsTest.ParsesFileArgs 30: [ OK ] ParseCommonArgsTest.ParsesFileArgs (0 ms) 30: [ RUN ] ParseCommonArgsTest.ParsesFileArgsWithDefaults 30: [ OK ] ParseCommonArgsTest.ParsesFileArgsWithDefaults (0 ms) 30: [ RUN ] ParseCommonArgsTest.ParsesFileArgsWithDefaultFileName 30: [ OK ] ParseCommonArgsTest.ParsesFileArgsWithDefaultFileName (0 ms) 30: [ RUN ] ParseCommonArgsTest.ParseFileArgsWithCustomDefaultExtension 30: [ OK ] ParseCommonArgsTest.ParseFileArgsWithCustomDefaultExtension (0 ms) 30: [ RUN ] ParseCommonArgsTest.HandlesNonExistentInputFiles 30: [ OK ] ParseCommonArgsTest.HandlesNonExistentInputFiles (0 ms) 30: [ RUN ] ParseCommonArgsTest.HandlesNonExistentOptionalInputFiles 30: [ OK ] ParseCommonArgsTest.HandlesNonExistentOptionalInputFiles (0 ms) 30: [ RUN ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified 30: [ OK ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified (0 ms) 30: [ RUN ] ParseCommonArgsTest.HandlesCompressedFiles 30: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (0 ms) 30: [ RUN ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension 30: Value is /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary/ParseCommonArgsTest_AcceptsUnknownTrajectoryExtension.foo 30: [ OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms) 30: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 30: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 30: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName 30: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (83 ms) 30: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 30: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) 30: [----------] 22 tests from ParseCommonArgsTest (86 ms total) 30: 30: [----------] Global test environment tear-down 30: [==========] 60 tests from 7 test suites ran. (90 ms total) 30: [ PASSED ] 60 tests. 30/96 Test #30: CommandLineUnitTests ......................... Passed 0.38 sec test 31 Start 31: DomDecTests 31: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/domdec-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/DomDecTests.xml" 31: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests 31: Test timeout computed to be: 30 31: [==========] Running 9 tests from 2 test suites. 31: [----------] Global test environment set-up. 31: [----------] 7 tests from HashedMap 31: [ RUN ] HashedMap.InsertsFinds 31: [ OK ] HashedMap.InsertsFinds (0 ms) 31: [ RUN ] HashedMap.NegativeKeysWork 31: [ OK ] HashedMap.NegativeKeysWork (0 ms) 31: [ RUN ] HashedMap.InsertsErases 31: [ OK ] HashedMap.InsertsErases (0 ms) 31: [ RUN ] HashedMap.InsertsOrAssigns 31: [ OK ] HashedMap.InsertsOrAssigns (0 ms) 31: [ RUN ] HashedMap.Clears 31: [ OK ] HashedMap.Clears (0 ms) 31: [ RUN ] HashedMap.LinkedEntries 31: [ OK ] HashedMap.LinkedEntries (0 ms) 31: [ RUN ] HashedMap.ResizesTable 31: [ OK ] HashedMap.ResizesTable (0 ms) 31: [----------] 7 tests from HashedMap (0 ms total) 31: 31: [----------] 2 tests from LocalAtomSetManager 31: [ RUN ] LocalAtomSetManager.CanAddEmptyLocalAtomSet 31: [ OK ] LocalAtomSetManager.CanAddEmptyLocalAtomSet (0 ms) 31: [ RUN ] LocalAtomSetManager.CanAddandReadLocalAtomSetIndices 31: [ OK ] LocalAtomSetManager.CanAddandReadLocalAtomSetIndices (0 ms) 31: [----------] 2 tests from LocalAtomSetManager (0 ms total) 31: 31: [----------] Global test environment tear-down 31: [==========] 9 tests from 2 test suites ran. (0 ms total) 31: [ PASSED ] 9 tests. 31/96 Test #31: DomDecTests .................................. Passed 0.38 sec test 32 Start 32: DomDecMpiTests 32: Test command: /usr/bin/mpiexec "-n" "4" "/build/reproducible-path/gromacs-2025.1/build/mpi/bin/domdec-mpi-test" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/DomDecMpiTests.xml" 32: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests 32: Test timeout computed to be: 30 32: [==========] Running 4 tests from 1 test suite. 32: [----------] Global test environment set-up. 32: [----------] 4 tests from HaloExchangeTest 32: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse 32: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms) 32: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses 32: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 32: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim 32: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 32: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 32: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) 32: [----------] 4 tests from HaloExchangeTest (0 ms total) 32: 32: [----------] Global test environment tear-down 32: [==========] 4 tests from 1 test suite ran. (0 ms total) 32: [ PASSED ] 4 tests. 32/96 Test #32: DomDecMpiTests ............................... Passed 0.52 sec test 33 Start 33: EwaldUnitTests 33: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/ewald-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/EwaldUnitTests.xml" 33: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests 33: Test timeout computed to be: 30 33: [==========] Running 407 tests from 9 test suites. 33: [----------] Global test environment set-up. 33: [----------] 6 tests from SeparatePmeRanksPermittedTest 33: [ RUN ] SeparatePmeRanksPermittedTest.ZeroPmeDisableReasons 33: [ OK ] SeparatePmeRanksPermittedTest.ZeroPmeDisableReasons (0 ms) 33: [ RUN ] SeparatePmeRanksPermittedTest.CanBeDisabled 33: [ OK ] SeparatePmeRanksPermittedTest.CanBeDisabled (0 ms) 33: [ RUN ] SeparatePmeRanksPermittedTest.OneDisableReasonFlag 33: [ OK ] SeparatePmeRanksPermittedTest.OneDisableReasonFlag (0 ms) 33: [ RUN ] SeparatePmeRanksPermittedTest.OneDisableReasonText 33: [ OK ] SeparatePmeRanksPermittedTest.OneDisableReasonText (0 ms) 33: [ RUN ] SeparatePmeRanksPermittedTest.TwoDisableReasonText 33: [ OK ] SeparatePmeRanksPermittedTest.TwoDisableReasonText (0 ms) 33: [ RUN ] SeparatePmeRanksPermittedTest.EmptyDisableReasonText 33: [ OK ] SeparatePmeRanksPermittedTest.EmptyDisableReasonText (0 ms) 33: [----------] 6 tests from SeparatePmeRanksPermittedTest (0 ms total) 33: 33: [----------] 108 tests from Pme_SplineAndSpreadTest 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 33: [----------] 108 tests from Pme_SplineAndSpreadTest (92 ms total) 33: 33: [----------] 64 tests from Pme_SolveTest 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 33: [----------] 64 tests from Pme_SolveTest (14 ms total) 33: 33: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (3 ms total) 33: 33: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 33: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (5 ms total) 33: 33: [----------] 64 tests from PmeDiffEps_SolveTest 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 33: [----------] 64 tests from PmeDiffEps_SolveTest (8 ms total) 33: 33: [----------] 72 tests from Pme_GatherTest 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_1_atom 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 33: [----------] 72 tests from Pme_GatherTest (11 ms total) 33: 33: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 33: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 33: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 (0 ms) 33: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/1 33: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/1 (0 ms) 33: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 33: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 33: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 33: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (1 ms) 33: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 33: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) 33: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (1 ms total) 33: 33: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (3 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) 33: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (36 ms total) 33: 33: [----------] Global test environment tear-down 33: [==========] 407 tests from 9 test suites ran. (174 ms total) 33: [ PASSED ] 311 tests. 33: [ SKIPPED ] 96 tests, listed below: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 33/96 Test #33: EwaldUnitTests ............................... Passed 0.56 sec test 34 Start 34: FFTUnitTests 34: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/fft-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/FFTUnitTests.xml" 34: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fft/tests 34: Test timeout computed to be: 1920 34: [==========] Running 15 tests from 4 test suites. 34: [----------] Global test environment set-up. 34: [----------] 2 tests from ManyFFTTest 34: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test 34: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms) 34: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test 34: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (13 ms) 34: [----------] 2 tests from ManyFFTTest (18 ms total) 34: 34: [----------] 1 test from FFTTest 34: [ RUN ] FFTTest.Real2DLength18_15Test 34: [ OK ] FFTTest.Real2DLength18_15Test (3 ms) 34: [----------] 1 test from FFTTest (3 ms total) 34: 34: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (2 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (7 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (10 ms) 34: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (26 ms total) 34: 34: [----------] 2 tests from Works/ParameterizedFFTTest3D 34: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 34: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (1 ms) 34: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 34: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) 34: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) 34: 34: [----------] Global test environment tear-down 34: [==========] 15 tests from 4 test suites ran. (50 ms total) 34: [ PASSED ] 15 tests. 34/96 Test #34: FFTUnitTests ................................. Passed 0.36 sec test 35 Start 35: GpuUtilsUnitTests 35: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/gpu_utils-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/GpuUtilsUnitTests.xml" 35: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests 35: Test timeout computed to be: 30 35: [==========] Running 67 tests from 22 test suites. 35: [----------] Global test environment set-up. 35: [----------] 2 tests from ClfftInitializer 35: [ RUN ] ClfftInitializer.SingleInitializationWorks 35: [ OK ] ClfftInitializer.SingleInitializationWorks (0 ms) 35: [ RUN ] ClfftInitializer.TwoInitializationsWork 35: [ OK ] ClfftInitializer.TwoInitializationsWork (0 ms) 35: [----------] 2 tests from ClfftInitializer (0 ms total) 35: 35: [----------] 1 test from DevicesAvailable 35: [ RUN ] DevicesAvailable.ShouldBeAbleToRunOnDevice 35: [ OK ] DevicesAvailable.ShouldBeAbleToRunOnDevice (0 ms) 35: [----------] 1 test from DevicesAvailable (0 ms total) 35: 35: [----------] 1 test from DeviceStreamManagerTest 35: [ RUN ] DeviceStreamManagerTest.CorrectStreamsAreReturnedOnNonbondedDevice 35: [ OK ] DeviceStreamManagerTest.CorrectStreamsAreReturnedOnNonbondedDevice (0 ms) 35: [----------] 1 test from DeviceStreamManagerTest (0 ms total) 35: 35: [----------] 2 tests from HostAllocatorTest/0, where TypeParam = int 35: [ RUN ] HostAllocatorTest/0.EmptyMemoryAlwaysWorks 35: [ OK ] HostAllocatorTest/0.EmptyMemoryAlwaysWorks (0 ms) 35: [ RUN ] HostAllocatorTest/0.StatefulAllocatorUsesMemory 35: [ OK ] HostAllocatorTest/0.StatefulAllocatorUsesMemory (0 ms) 35: [----------] 2 tests from HostAllocatorTest/0 (0 ms total) 35: 35: [----------] 2 tests from HostAllocatorTest/1, where TypeParam = float 35: [ RUN ] HostAllocatorTest/1.EmptyMemoryAlwaysWorks 35: [ OK ] HostAllocatorTest/1.EmptyMemoryAlwaysWorks (0 ms) 35: [ RUN ] HostAllocatorTest/1.StatefulAllocatorUsesMemory 35: [ OK ] HostAllocatorTest/1.StatefulAllocatorUsesMemory (0 ms) 35: [----------] 2 tests from HostAllocatorTest/1 (0 ms total) 35: 35: [----------] 2 tests from HostAllocatorTest/2, where TypeParam = gmx::BasicVector 35: [ RUN ] HostAllocatorTest/2.EmptyMemoryAlwaysWorks 35: [ OK ] HostAllocatorTest/2.EmptyMemoryAlwaysWorks (0 ms) 35: [ RUN ] HostAllocatorTest/2.StatefulAllocatorUsesMemory 35: [ OK ] HostAllocatorTest/2.StatefulAllocatorUsesMemory (0 ms) 35: [----------] 2 tests from HostAllocatorTest/2 (0 ms total) 35: 35: [----------] 2 tests from HostAllocatorTest/3, where TypeParam = gmx::test::MoveOnly 35: [ RUN ] HostAllocatorTest/3.EmptyMemoryAlwaysWorks 35: [ OK ] HostAllocatorTest/3.EmptyMemoryAlwaysWorks (0 ms) 35: [ RUN ] HostAllocatorTest/3.StatefulAllocatorUsesMemory 35: [ OK ] HostAllocatorTest/3.StatefulAllocatorUsesMemory (0 ms) 35: [----------] 2 tests from HostAllocatorTest/3 (0 ms total) 35: 35: [----------] 3 tests from HostAllocatorTestCopyable/0, where TypeParam = int 35: [ RUN ] HostAllocatorTestCopyable/0.VectorsWithDefaultHostAllocatorAlwaysWorks 35: [ OK ] HostAllocatorTestCopyable/0.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 35: [ RUN ] HostAllocatorTestCopyable/0.TransfersWithoutPinningWork 35: [ OK ] HostAllocatorTestCopyable/0.TransfersWithoutPinningWork (0 ms) 35: [ RUN ] HostAllocatorTestCopyable/0.FillInputAlsoWorksAfterCallingReserve 35: [ OK ] HostAllocatorTestCopyable/0.FillInputAlsoWorksAfterCallingReserve (0 ms) 35: [----------] 3 tests from HostAllocatorTestCopyable/0 (0 ms total) 35: 35: [----------] 3 tests from HostAllocatorTestCopyable/1, where TypeParam = float 35: [ RUN ] HostAllocatorTestCopyable/1.VectorsWithDefaultHostAllocatorAlwaysWorks 35: [ OK ] HostAllocatorTestCopyable/1.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 35: [ RUN ] HostAllocatorTestCopyable/1.TransfersWithoutPinningWork 35: [ OK ] HostAllocatorTestCopyable/1.TransfersWithoutPinningWork (0 ms) 35: [ RUN ] HostAllocatorTestCopyable/1.FillInputAlsoWorksAfterCallingReserve 35: [ OK ] HostAllocatorTestCopyable/1.FillInputAlsoWorksAfterCallingReserve (0 ms) 35: [----------] 3 tests from HostAllocatorTestCopyable/1 (0 ms total) 35: 35: [----------] 3 tests from HostAllocatorTestCopyable/2, where TypeParam = gmx::BasicVector 35: [ RUN ] HostAllocatorTestCopyable/2.VectorsWithDefaultHostAllocatorAlwaysWorks 35: [ OK ] HostAllocatorTestCopyable/2.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 35: [ RUN ] HostAllocatorTestCopyable/2.TransfersWithoutPinningWork 35: [ OK ] HostAllocatorTestCopyable/2.TransfersWithoutPinningWork (0 ms) 35: [ RUN ] HostAllocatorTestCopyable/2.FillInputAlsoWorksAfterCallingReserve 35: [ OK ] HostAllocatorTestCopyable/2.FillInputAlsoWorksAfterCallingReserve (0 ms) 35: [----------] 3 tests from HostAllocatorTestCopyable/2 (0 ms total) 35: 35: [----------] 5 tests from HostAllocatorTestNoMem/0, where TypeParam = int 35: [ RUN ] HostAllocatorTestNoMem/0.CreateVector 35: [ OK ] HostAllocatorTestNoMem/0.CreateVector (0 ms) 35: [ RUN ] HostAllocatorTestNoMem/0.MoveAssignment 35: [ OK ] HostAllocatorTestNoMem/0.MoveAssignment (0 ms) 35: [ RUN ] HostAllocatorTestNoMem/0.MoveConstruction 35: [ OK ] HostAllocatorTestNoMem/0.MoveConstruction (0 ms) 35: [ RUN ] HostAllocatorTestNoMem/0.Swap 35: [ OK ] HostAllocatorTestNoMem/0.Swap (0 ms) 35: [ RUN ] HostAllocatorTestNoMem/0.Comparison 35: [ OK ] HostAllocatorTestNoMem/0.Comparison (0 ms) 35: [----------] 5 tests from HostAllocatorTestNoMem/0 (0 ms total) 35: 35: [----------] 5 tests from HostAllocatorTestNoMem/1, where TypeParam = float 35: [ RUN ] HostAllocatorTestNoMem/1.CreateVector 35: [ OK ] HostAllocatorTestNoMem/1.CreateVector (0 ms) 35: [ RUN ] HostAllocatorTestNoMem/1.MoveAssignment 35: [ OK ] HostAllocatorTestNoMem/1.MoveAssignment (0 ms) 35: [ RUN ] HostAllocatorTestNoMem/1.MoveConstruction 35: [ OK ] HostAllocatorTestNoMem/1.MoveConstruction (0 ms) 35: [ RUN ] HostAllocatorTestNoMem/1.Swap 35: [ OK ] HostAllocatorTestNoMem/1.Swap (0 ms) 35: [ RUN ] HostAllocatorTestNoMem/1.Comparison 35: [ OK ] HostAllocatorTestNoMem/1.Comparison (0 ms) 35: [----------] 5 tests from HostAllocatorTestNoMem/1 (0 ms total) 35: 35: [----------] 5 tests from HostAllocatorTestNoMem/2, where TypeParam = gmx::BasicVector 35: [ RUN ] HostAllocatorTestNoMem/2.CreateVector 35: [ OK ] HostAllocatorTestNoMem/2.CreateVector (0 ms) 35: [ RUN ] HostAllocatorTestNoMem/2.MoveAssignment 35: [ OK ] HostAllocatorTestNoMem/2.MoveAssignment (0 ms) 35: [ RUN ] HostAllocatorTestNoMem/2.MoveConstruction 35: [ OK ] HostAllocatorTestNoMem/2.MoveConstruction (0 ms) 35: [ RUN ] HostAllocatorTestNoMem/2.Swap 35: [ OK ] HostAllocatorTestNoMem/2.Swap (0 ms) 35: [ RUN ] HostAllocatorTestNoMem/2.Comparison 35: [ OK ] HostAllocatorTestNoMem/2.Comparison (0 ms) 35: [----------] 5 tests from HostAllocatorTestNoMem/2 (0 ms total) 35: 35: [----------] 5 tests from HostAllocatorTestNoMem/3, where TypeParam = gmx::test::MoveOnly 35: [ RUN ] HostAllocatorTestNoMem/3.CreateVector 35: [ OK ] HostAllocatorTestNoMem/3.CreateVector (0 ms) 35: [ RUN ] HostAllocatorTestNoMem/3.MoveAssignment 35: [ OK ] HostAllocatorTestNoMem/3.MoveAssignment (0 ms) 35: [ RUN ] HostAllocatorTestNoMem/3.MoveConstruction 35: [ OK ] HostAllocatorTestNoMem/3.MoveConstruction (0 ms) 35: [ RUN ] HostAllocatorTestNoMem/3.Swap 35: [ OK ] HostAllocatorTestNoMem/3.Swap (0 ms) 35: [ RUN ] HostAllocatorTestNoMem/3.Comparison 35: [ OK ] HostAllocatorTestNoMem/3.Comparison (0 ms) 35: [----------] 5 tests from HostAllocatorTestNoMem/3 (0 ms total) 35: 35: [----------] 3 tests from HostAllocatorTestNoMemCopyable/0, where TypeParam = int 35: [ RUN ] HostAllocatorTestNoMemCopyable/0.CopyAssignment 35: [ OK ] HostAllocatorTestNoMemCopyable/0.CopyAssignment (0 ms) 35: [ RUN ] HostAllocatorTestNoMemCopyable/0.CopyConstruction 35: [ OK ] HostAllocatorTestNoMemCopyable/0.CopyConstruction (0 ms) 35: [ RUN ] HostAllocatorTestNoMemCopyable/0.CopyConstructionOfStructHoldingAHostVectorDoesNotCopyTheAllocator 35: [ OK ] HostAllocatorTestNoMemCopyable/0.CopyConstructionOfStructHoldingAHostVectorDoesNotCopyTheAllocator (0 ms) 35: [----------] 3 tests from HostAllocatorTestNoMemCopyable/0 (0 ms total) 35: 35: [----------] 3 tests from HostAllocatorTestNoMemCopyable/1, where TypeParam = float 35: [ RUN ] HostAllocatorTestNoMemCopyable/1.CopyAssignment 35: [ OK ] HostAllocatorTestNoMemCopyable/1.CopyAssignment (0 ms) 35: [ RUN ] HostAllocatorTestNoMemCopyable/1.CopyConstruction 35: [ OK ] HostAllocatorTestNoMemCopyable/1.CopyConstruction (0 ms) 35: [ RUN ] HostAllocatorTestNoMemCopyable/1.CopyConstructionOfStructHoldingAHostVectorDoesNotCopyTheAllocator 35: [ OK ] HostAllocatorTestNoMemCopyable/1.CopyConstructionOfStructHoldingAHostVectorDoesNotCopyTheAllocator (0 ms) 35: [----------] 3 tests from HostAllocatorTestNoMemCopyable/1 (0 ms total) 35: 35: [----------] 3 tests from HostAllocatorTestNoMemCopyable/2, where TypeParam = gmx::BasicVector 35: [ RUN ] HostAllocatorTestNoMemCopyable/2.CopyAssignment 35: [ OK ] HostAllocatorTestNoMemCopyable/2.CopyAssignment (0 ms) 35: [ RUN ] HostAllocatorTestNoMemCopyable/2.CopyConstruction 35: [ OK ] HostAllocatorTestNoMemCopyable/2.CopyConstruction (0 ms) 35: [ RUN ] HostAllocatorTestNoMemCopyable/2.CopyConstructionOfStructHoldingAHostVectorDoesNotCopyTheAllocator 35: [ OK ] HostAllocatorTestNoMemCopyable/2.CopyConstructionOfStructHoldingAHostVectorDoesNotCopyTheAllocator (0 ms) 35: [----------] 3 tests from HostAllocatorTestNoMemCopyable/2 (0 ms total) 35: 35: [----------] 1 test from HostAllocatorUntypedTest 35: [ RUN ] HostAllocatorUntypedTest.Comparison 35: [ OK ] HostAllocatorUntypedTest.Comparison (0 ms) 35: [----------] 1 test from HostAllocatorUntypedTest (0 ms total) 35: 35: [----------] 4 tests from AllocatorTest/0, where TypeParam = gmx::Allocator 35: [ RUN ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment 35: [ OK ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment (0 ms) 35: [ RUN ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment 35: [ OK ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment (0 ms) 35: [ RUN ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment 35: [ OK ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment (0 ms) 35: [ RUN ] AllocatorTest/0.Move 35: [ OK ] AllocatorTest/0.Move (0 ms) 35: [----------] 4 tests from AllocatorTest/0 (0 ms total) 35: 35: [----------] 4 tests from AllocatorTest/1, where TypeParam = gmx::Allocator 35: [ RUN ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment 35: [ OK ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment (0 ms) 35: [ RUN ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment 35: [ OK ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment (0 ms) 35: [ RUN ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment 35: [ OK ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment (0 ms) 35: [ RUN ] AllocatorTest/1.Move 35: [ OK ] AllocatorTest/1.Move (0 ms) 35: [----------] 4 tests from AllocatorTest/1 (0 ms total) 35: 35: [----------] 4 tests from AllocatorTest/2, where TypeParam = gmx::Allocator, gmx::HostAllocationPolicy> 35: [ RUN ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment 35: [ OK ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment (0 ms) 35: [ RUN ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment 35: [ OK ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment (0 ms) 35: [ RUN ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment 35: [ OK ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment (0 ms) 35: [ RUN ] AllocatorTest/2.Move 35: [ OK ] AllocatorTest/2.Move (0 ms) 35: [----------] 4 tests from AllocatorTest/2 (0 ms total) 35: 35: [----------] 4 tests from AllocatorTest/3, where TypeParam = gmx::Allocator 35: [ RUN ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment 35: [ OK ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment (0 ms) 35: [ RUN ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment 35: [ OK ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment (0 ms) 35: [ RUN ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment 35: [ OK ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment (0 ms) 35: [ RUN ] AllocatorTest/3.Move 35: [ OK ] AllocatorTest/3.Move (0 ms) 35: [----------] 4 tests from AllocatorTest/3 (0 ms total) 35: 35: [----------] Global test environment tear-down 35: [==========] 67 tests from 22 test suites ran. (1 ms total) 35: [ PASSED ] 67 tests. 35/96 Test #35: GpuUtilsUnitTests ............................ Passed 0.53 sec test 36 Start 36: HardwareUnitTests 36: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/hardware-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/HardwareUnitTests.xml" 36: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/hardware/tests 36: Test timeout computed to be: 30 36: [==========] Running 22 tests from 10 test suites. 36: [----------] Global test environment set-up. 36: [----------] 1 test from CpuInfoTest 36: [ RUN ] CpuInfoTest.SupportLevel 36: [ OK ] CpuInfoTest.SupportLevel (1 ms) 36: [----------] 1 test from CpuInfoTest (1 ms total) 36: 36: [----------] 4 tests from HardwareTopologyTest 36: [ RUN ] HardwareTopologyTest.Execute 36: [ OK ] HardwareTopologyTest.Execute (15 ms) 36: [ RUN ] HardwareTopologyTest.HwlocExecute 36: [ OK ] HardwareTopologyTest.HwlocExecute (15 ms) 36: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency 36: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (12 ms) 36: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency 36: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (14 ms) 36: [----------] 4 tests from HardwareTopologyTest (59 ms total) 36: 36: [----------] 1 test from DevicesManagerTest 36: [ RUN ] DevicesManagerTest.Serialization 36: [ OK ] DevicesManagerTest.Serialization (0 ms) 36: [ DISABLED ] DevicesManagerTest.DISABLED_DetectsUuid 36: [----------] 1 test from DevicesManagerTest (0 ms total) 36: 36: [----------] 1 test from UuidStringTest 36: [ RUN ] UuidStringTest.Works 36: [ OK ] UuidStringTest.Works (0 ms) 36: [----------] 1 test from UuidStringTest (0 ms total) 36: 36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) 36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (3 ms total) 36: 36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) 36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (3 ms total) 36: 36: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 36: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 36: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 36: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 36: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 36: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) 36: 36: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 36: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 36: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) 36: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 36: 36: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 36: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 36: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) 36: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) 36: 36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 36: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 36: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) 36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) 36: 36: [----------] Global test environment tear-down 36: [==========] 22 tests from 10 test suites ran. (73 ms total) 36: [ PASSED ] 22 tests. 36: 36: YOU HAVE 1 DISABLED TEST 36: 36/96 Test #36: HardwareUnitTests ............................ Passed 0.45 sec test 37 Start 37: MathUnitTests 37: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/math-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MathUnitTests.xml" 37: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests 37: Test timeout computed to be: 30 37: [==========] Running 328 tests from 41 test suites. 37: [----------] Global test environment set-up. 37: [----------] 1 test from EmptyArrayRefWithPaddingTest 37: [ RUN ] EmptyArrayRefWithPaddingTest.IsEmpty 37: [ OK ] EmptyArrayRefWithPaddingTest.IsEmpty (0 ms) 37: [----------] 1 test from EmptyArrayRefWithPaddingTest (0 ms total) 37: 37: [----------] 1 test from EmptyConstArrayRefWithPaddingTest 37: [ RUN ] EmptyConstArrayRefWithPaddingTest.IsEmpty 37: [ OK ] EmptyConstArrayRefWithPaddingTest.IsEmpty (0 ms) 37: [----------] 1 test from EmptyConstArrayRefWithPaddingTest (0 ms total) 37: 37: [----------] 2 tests from ArrayRefWithPaddingTest/0, where TypeParam = gmx::ArrayRefWithPadding 37: [ RUN ] ArrayRefWithPaddingTest/0.AssignFromPaddedVectorWorks 37: [ OK ] ArrayRefWithPaddingTest/0.AssignFromPaddedVectorWorks (0 ms) 37: [ RUN ] ArrayRefWithPaddingTest/0.ConstructFromPointersWorks 37: [ OK ] ArrayRefWithPaddingTest/0.ConstructFromPointersWorks (0 ms) 37: [----------] 2 tests from ArrayRefWithPaddingTest/0 (0 ms total) 37: 37: [----------] 2 tests from ArrayRefWithPaddingTest/1, where TypeParam = gmx::ArrayRefWithPadding 37: [ RUN ] ArrayRefWithPaddingTest/1.AssignFromPaddedVectorWorks 37: [ OK ] ArrayRefWithPaddingTest/1.AssignFromPaddedVectorWorks (0 ms) 37: [ RUN ] ArrayRefWithPaddingTest/1.ConstructFromPointersWorks 37: [ OK ] ArrayRefWithPaddingTest/1.ConstructFromPointersWorks (0 ms) 37: [----------] 2 tests from ArrayRefWithPaddingTest/1 (0 ms total) 37: 37: [----------] 2 tests from ArrayRefWithPaddingTest/2, where TypeParam = gmx::ArrayRefWithPadding 37: [ RUN ] ArrayRefWithPaddingTest/2.AssignFromPaddedVectorWorks 37: [ OK ] ArrayRefWithPaddingTest/2.AssignFromPaddedVectorWorks (0 ms) 37: [ RUN ] ArrayRefWithPaddingTest/2.ConstructFromPointersWorks 37: [ OK ] ArrayRefWithPaddingTest/2.ConstructFromPointersWorks (0 ms) 37: [----------] 2 tests from ArrayRefWithPaddingTest/2 (0 ms total) 37: 37: [----------] 2 tests from InvertBoxMatrixTest 37: [ RUN ] InvertBoxMatrixTest.IdentityIsImpotent 37: [ OK ] InvertBoxMatrixTest.IdentityIsImpotent (0 ms) 37: [ RUN ] InvertBoxMatrixTest.ComputesInverseInPlace 37: [ OK ] InvertBoxMatrixTest.ComputesInverseInPlace (0 ms) 37: [----------] 2 tests from InvertBoxMatrixTest (0 ms total) 37: 37: [----------] 8 tests from ComplexNumberTest 37: [ RUN ] ComplexNumberTest.RealComplexMultiply 37: [ OK ] ComplexNumberTest.RealComplexMultiply (0 ms) 37: [ RUN ] ComplexNumberTest.RealComplexExp 37: [ OK ] ComplexNumberTest.RealComplexExp (0 ms) 37: [ RUN ] ComplexNumberTest.ComplexAdd 37: [ OK ] ComplexNumberTest.ComplexAdd (0 ms) 37: [ RUN ] ComplexNumberTest.ComplexSubtract 37: [ OK ] ComplexNumberTest.ComplexSubtract (0 ms) 37: [ RUN ] ComplexNumberTest.ComplexMultiply 37: [ OK ] ComplexNumberTest.ComplexMultiply (0 ms) 37: [ RUN ] ComplexNumberTest.ComplexDivision 37: [ OK ] ComplexNumberTest.ComplexDivision (0 ms) 37: [ RUN ] ComplexNumberTest.ComplexConjugate 37: [ OK ] ComplexNumberTest.ComplexConjugate (0 ms) 37: [ RUN ] ComplexNumberTest.ComplexAbs2 37: [ OK ] ComplexNumberTest.ComplexAbs2 (0 ms) 37: [----------] 8 tests from ComplexNumberTest (0 ms total) 37: 37: [----------] 11 tests from TranslateAndScaleTest 37: [ RUN ] TranslateAndScaleTest.identityTransformation 37: [ OK ] TranslateAndScaleTest.identityTransformation (0 ms) 37: [ RUN ] TranslateAndScaleTest.translationWithIdentityScaling 37: [ OK ] TranslateAndScaleTest.translationWithIdentityScaling (0 ms) 37: [ RUN ] TranslateAndScaleTest.scalingWithZeroTranslation 37: [ OK ] TranslateAndScaleTest.scalingWithZeroTranslation (0 ms) 37: [ RUN ] TranslateAndScaleTest.translationAndScalingNonTrivial 37: [ OK ] TranslateAndScaleTest.translationAndScalingNonTrivial (0 ms) 37: [ RUN ] TranslateAndScaleTest.translationAndScalingNonTrivialSingeVector 37: [ OK ] TranslateAndScaleTest.translationAndScalingNonTrivialSingeVector (0 ms) 37: [ RUN ] TranslateAndScaleTest.scalingIdentity 37: [ OK ] TranslateAndScaleTest.scalingIdentity (0 ms) 37: [ RUN ] TranslateAndScaleTest.scalingNonTrivial 37: [ OK ] TranslateAndScaleTest.scalingNonTrivial (0 ms) 37: [ RUN ] TranslateAndScaleTest.scalingNonTrivialSingleVector 37: [ OK ] TranslateAndScaleTest.scalingNonTrivialSingleVector (0 ms) 37: [ RUN ] TranslateAndScaleTest.scalingInverseNoZero 37: [ OK ] TranslateAndScaleTest.scalingInverseNoZero (0 ms) 37: [ RUN ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZero 37: [ OK ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZero (0 ms) 37: [ RUN ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZeroSingleVector 37: [ OK ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZeroSingleVector (0 ms) 37: [----------] 11 tests from TranslateAndScaleTest (0 ms total) 37: 37: [----------] 3 tests from AffineTransformationTest 37: [ RUN ] AffineTransformationTest.identityTransformYieldsSameVectors 37: [ OK ] AffineTransformationTest.identityTransformYieldsSameVectors (0 ms) 37: [ RUN ] AffineTransformationTest.applyTransformationToVectors 37: [ OK ] AffineTransformationTest.applyTransformationToVectors (0 ms) 37: [ RUN ] AffineTransformationTest.retrieveGradient 37: [ OK ] AffineTransformationTest.retrieveGradient (0 ms) 37: [----------] 3 tests from AffineTransformationTest (0 ms total) 37: 37: [----------] 14 tests from DensitySimilarityTest 37: [ RUN ] DensitySimilarityTest.InnerProductIsCorrect 37: [ OK ] DensitySimilarityTest.InnerProductIsCorrect (0 ms) 37: [ RUN ] DensitySimilarityTest.InnerProductGradientIsCorrect 37: [ OK ] DensitySimilarityTest.InnerProductGradientIsCorrect (0 ms) 37: [ RUN ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch 37: [ OK ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch (0 ms) 37: [ RUN ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch 37: [ OK ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch (0 ms) 37: [ RUN ] DensitySimilarityTest.CopiedMeasureInnerProductIsCorrect 37: [ OK ] DensitySimilarityTest.CopiedMeasureInnerProductIsCorrect (0 ms) 37: [ RUN ] DensitySimilarityTest.RelativeEntropyOfSameDensityIsZero 37: [ OK ] DensitySimilarityTest.RelativeEntropyOfSameDensityIsZero (0 ms) 37: [ RUN ] DensitySimilarityTest.RelativeEntropyIsCorrect 37: [ OK ] DensitySimilarityTest.RelativeEntropyIsCorrect (0 ms) 37: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 37: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne 37: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (19 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated 37: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (18 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 37: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect 37: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) 37: [ RUN ] DensitySimilarityTest.NormalizationCorrect 37: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 37: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 37: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) 37: [----------] 14 tests from DensitySimilarityTest (39 ms total) 37: 37: [----------] 6 tests from StructureSimilarityTest 37: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD 37: [ OK ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD (0 ms) 37: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRho 37: [ OK ] StructureSimilarityTest.StructureComparedToSelfHasZeroRho (0 ms) 37: [ RUN ] StructureSimilarityTest.YieldsCorrectRMSD 37: [ OK ] StructureSimilarityTest.YieldsCorrectRMSD (0 ms) 37: [ RUN ] StructureSimilarityTest.YieldsCorrectRho 37: [ OK ] StructureSimilarityTest.YieldsCorrectRho (0 ms) 37: [ RUN ] StructureSimilarityTest.YieldsCorrectRMSDWithIndex 37: [ OK ] StructureSimilarityTest.YieldsCorrectRMSDWithIndex (0 ms) 37: [ RUN ] StructureSimilarityTest.YieldsCorrectRhoWidthIndex 37: [ OK ] StructureSimilarityTest.YieldsCorrectRhoWidthIndex (0 ms) 37: [----------] 6 tests from StructureSimilarityTest (0 ms total) 37: 37: [----------] 8 tests from ExponentialMovingAverage 37: [ RUN ] ExponentialMovingAverage.ThrowsWhenLagTimeIsZero 37: [ OK ] ExponentialMovingAverage.ThrowsWhenLagTimeIsZero (0 ms) 37: [ RUN ] ExponentialMovingAverage.ThrowsWhenLagTimeIsNegative 37: [ OK ] ExponentialMovingAverage.ThrowsWhenLagTimeIsNegative (0 ms) 37: [ RUN ] ExponentialMovingAverage.LagTimeOneYieldsInstantaneousValue 37: [ OK ] ExponentialMovingAverage.LagTimeOneYieldsInstantaneousValue (0 ms) 37: [ RUN ] ExponentialMovingAverage.YieldsCorrectValue 37: [ OK ] ExponentialMovingAverage.YieldsCorrectValue (0 ms) 37: [ RUN ] ExponentialMovingAverage.SetAverageCorrectly 37: [ OK ] ExponentialMovingAverage.SetAverageCorrectly (0 ms) 37: [ RUN ] ExponentialMovingAverage.DeterminesCorrectlyIfIncreasing 37: [ OK ] ExponentialMovingAverage.DeterminesCorrectlyIfIncreasing (0 ms) 37: [ RUN ] ExponentialMovingAverage.InverseLagTimeCorrect 37: [ OK ] ExponentialMovingAverage.InverseLagTimeCorrect (0 ms) 37: [ RUN ] ExponentialMovingAverage.RoundTripAsKeyValueTree 37: [ OK ] ExponentialMovingAverage.RoundTripAsKeyValueTree (0 ms) 37: [----------] 8 tests from ExponentialMovingAverage (0 ms total) 37: 37: [----------] 21 tests from FunctionTest 37: [ RUN ] FunctionTest.StaticLog2 37: [ OK ] FunctionTest.StaticLog2 (0 ms) 37: [ RUN ] FunctionTest.Log2I32Bit 37: [ OK ] FunctionTest.Log2I32Bit (0 ms) 37: [ RUN ] FunctionTest.Log2I64Bit 37: [ OK ] FunctionTest.Log2I64Bit (0 ms) 37: [ RUN ] FunctionTest.GreatestCommonDivisor 37: [ OK ] FunctionTest.GreatestCommonDivisor (0 ms) 37: [ RUN ] FunctionTest.InvsqrtFloat 37: [ OK ] FunctionTest.InvsqrtFloat (0 ms) 37: [ RUN ] FunctionTest.InvsqrtDouble 37: [ OK ] FunctionTest.InvsqrtDouble (0 ms) 37: [ RUN ] FunctionTest.InvsqrtInteger 37: [ OK ] FunctionTest.InvsqrtInteger (0 ms) 37: [ RUN ] FunctionTest.InvcbrtFloat 37: [ OK ] FunctionTest.InvcbrtFloat (0 ms) 37: [ RUN ] FunctionTest.InvcbrtDouble 37: [ OK ] FunctionTest.InvcbrtDouble (0 ms) 37: [ RUN ] FunctionTest.InvcbrtInteger 37: [ OK ] FunctionTest.InvcbrtInteger (0 ms) 37: [ RUN ] FunctionTest.SixthrootFloat 37: [ OK ] FunctionTest.SixthrootFloat (0 ms) 37: [ RUN ] FunctionTest.SixthrootDouble 37: [ OK ] FunctionTest.SixthrootDouble (0 ms) 37: [ RUN ] FunctionTest.SixthrootInteger 37: [ OK ] FunctionTest.SixthrootInteger (0 ms) 37: [ RUN ] FunctionTest.InvsixthrootFloat 37: [ OK ] FunctionTest.InvsixthrootFloat (0 ms) 37: [ RUN ] FunctionTest.InvsixthrootDouble 37: [ OK ] FunctionTest.InvsixthrootDouble (0 ms) 37: [ RUN ] FunctionTest.InvsixthrootInteger 37: [ OK ] FunctionTest.InvsixthrootInteger (0 ms) 37: [ RUN ] FunctionTest.Powers 37: [ OK ] FunctionTest.Powers (0 ms) 37: [ RUN ] FunctionTest.ErfInvFloat 37: [ OK ] FunctionTest.ErfInvFloat (0 ms) 37: [ RUN ] FunctionTest.ErfInvDouble 37: [ OK ] FunctionTest.ErfInvDouble (0 ms) 37: [ RUN ] FunctionTest.ErfAndErfInvAreInversesFloat 37: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 37: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 37: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) 37: [----------] 21 tests from FunctionTest (1 ms total) 37: 37: [----------] 2 tests from FunctionTestIntegerTypes/0, where TypeParam = signed char 37: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo 37: [ OK ] FunctionTestIntegerTypes/0.IsPowerOfTwo (0 ms) 37: [ RUN ] FunctionTestIntegerTypes/0.DivideRoundUp 37: [ OK ] FunctionTestIntegerTypes/0.DivideRoundUp (0 ms) 37: [----------] 2 tests from FunctionTestIntegerTypes/0 (0 ms total) 37: 37: [----------] 2 tests from FunctionTestIntegerTypes/1, where TypeParam = unsigned char 37: [ RUN ] FunctionTestIntegerTypes/1.IsPowerOfTwo 37: [ OK ] FunctionTestIntegerTypes/1.IsPowerOfTwo (0 ms) 37: [ RUN ] FunctionTestIntegerTypes/1.DivideRoundUp 37: [ OK ] FunctionTestIntegerTypes/1.DivideRoundUp (0 ms) 37: [----------] 2 tests from FunctionTestIntegerTypes/1 (0 ms total) 37: 37: [----------] 2 tests from FunctionTestIntegerTypes/2, where TypeParam = short 37: [ RUN ] FunctionTestIntegerTypes/2.IsPowerOfTwo 37: [ OK ] FunctionTestIntegerTypes/2.IsPowerOfTwo (0 ms) 37: [ RUN ] FunctionTestIntegerTypes/2.DivideRoundUp 37: [ OK ] FunctionTestIntegerTypes/2.DivideRoundUp (0 ms) 37: [----------] 2 tests from FunctionTestIntegerTypes/2 (0 ms total) 37: 37: [----------] 2 tests from FunctionTestIntegerTypes/3, where TypeParam = unsigned short 37: [ RUN ] FunctionTestIntegerTypes/3.IsPowerOfTwo 37: [ OK ] FunctionTestIntegerTypes/3.IsPowerOfTwo (0 ms) 37: [ RUN ] FunctionTestIntegerTypes/3.DivideRoundUp 37: [ OK ] FunctionTestIntegerTypes/3.DivideRoundUp (0 ms) 37: [----------] 2 tests from FunctionTestIntegerTypes/3 (0 ms total) 37: 37: [----------] 2 tests from FunctionTestIntegerTypes/4, where TypeParam = int 37: [ RUN ] FunctionTestIntegerTypes/4.IsPowerOfTwo 37: [ OK ] FunctionTestIntegerTypes/4.IsPowerOfTwo (0 ms) 37: [ RUN ] FunctionTestIntegerTypes/4.DivideRoundUp 37: [ OK ] FunctionTestIntegerTypes/4.DivideRoundUp (0 ms) 37: [----------] 2 tests from FunctionTestIntegerTypes/4 (0 ms total) 37: 37: [----------] 2 tests from FunctionTestIntegerTypes/5, where TypeParam = unsigned int 37: [ RUN ] FunctionTestIntegerTypes/5.IsPowerOfTwo 37: [ OK ] FunctionTestIntegerTypes/5.IsPowerOfTwo (0 ms) 37: [ RUN ] FunctionTestIntegerTypes/5.DivideRoundUp 37: [ OK ] FunctionTestIntegerTypes/5.DivideRoundUp (0 ms) 37: [----------] 2 tests from FunctionTestIntegerTypes/5 (0 ms total) 37: 37: [----------] 2 tests from FunctionTestIntegerTypes/6, where TypeParam = long 37: [ RUN ] FunctionTestIntegerTypes/6.IsPowerOfTwo 37: [ OK ] FunctionTestIntegerTypes/6.IsPowerOfTwo (0 ms) 37: [ RUN ] FunctionTestIntegerTypes/6.DivideRoundUp 37: [ OK ] FunctionTestIntegerTypes/6.DivideRoundUp (0 ms) 37: [----------] 2 tests from FunctionTestIntegerTypes/6 (0 ms total) 37: 37: [----------] 2 tests from FunctionTestIntegerTypes/7, where TypeParam = unsigned long 37: [ RUN ] FunctionTestIntegerTypes/7.IsPowerOfTwo 37: [ OK ] FunctionTestIntegerTypes/7.IsPowerOfTwo (0 ms) 37: [ RUN ] FunctionTestIntegerTypes/7.DivideRoundUp 37: [ OK ] FunctionTestIntegerTypes/7.DivideRoundUp (0 ms) 37: [----------] 2 tests from FunctionTestIntegerTypes/7 (0 ms total) 37: 37: [----------] 4 tests from GaussianOn1DLattice 37: [ RUN ] GaussianOn1DLattice.sumsCloseToOne 37: [ OK ] GaussianOn1DLattice.sumsCloseToOne (0 ms) 37: [ RUN ] GaussianOn1DLattice.isCorrect 37: [ OK ] GaussianOn1DLattice.isCorrect (0 ms) 37: [ RUN ] GaussianOn1DLattice.complementaryAmplitudesSumToZero 37: [ OK ] GaussianOn1DLattice.complementaryAmplitudesSumToZero (0 ms) 37: [ RUN ] GaussianOn1DLattice.doesNotOverflowForLargeRange 37: [ OK ] GaussianOn1DLattice.doesNotOverflowForLargeRange (0 ms) 37: [----------] 4 tests from GaussianOn1DLattice (0 ms total) 37: 37: [----------] 9 tests from GaussTransformTest 37: [ RUN ] GaussTransformTest.isZeroUponConstruction 37: [ OK ] GaussTransformTest.isZeroUponConstruction (0 ms) 37: [ RUN ] GaussTransformTest.isZeroAddingZeroAmplitudeGauss 37: [ OK ] GaussTransformTest.isZeroAddingZeroAmplitudeGauss (0 ms) 37: [ RUN ] GaussTransformTest.isZeroAfterSettingZero 37: [ OK ] GaussTransformTest.isZeroAfterSettingZero (0 ms) 37: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinX 37: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinX (0 ms) 37: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinY 37: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinY (0 ms) 37: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinZ 37: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinZ (0 ms) 37: [ RUN ] GaussTransformTest.complementaryGaussAddToZero 37: [ OK ] GaussTransformTest.complementaryGaussAddToZero (0 ms) 37: [ RUN ] GaussTransformTest.centerGaussianInCubeHasExpectedValues 37: [ OK ] GaussTransformTest.centerGaussianInCubeHasExpectedValues (0 ms) 37: [ RUN ] GaussTransformTest.view 37: [ OK ] GaussTransformTest.view (0 ms) 37: [----------] 9 tests from GaussTransformTest (0 ms total) 37: 37: [----------] 3 tests from DensityFittingForce 37: [ RUN ] DensityFittingForce.isZeroWhenMatchingDensity 37: [ OK ] DensityFittingForce.isZeroWhenMatchingDensity (0 ms) 37: [ RUN ] DensityFittingForce.isZeroWhenMismatchingSameAllDirections 37: [ OK ] DensityFittingForce.isZeroWhenMismatchingSameAllDirections (0 ms) 37: [ RUN ] DensityFittingForce.pullsTowardsDerivative 37: [ OK ] DensityFittingForce.pullsTowardsDerivative (0 ms) 37: [----------] 3 tests from DensityFittingForce (0 ms total) 37: 37: [----------] 2 tests from InvertMatrixTest 37: [ RUN ] InvertMatrixTest.IdentityIsImpotent 37: [ OK ] InvertMatrixTest.IdentityIsImpotent (0 ms) 37: [ RUN ] InvertMatrixTest.ComputesInverse 37: [ OK ] InvertMatrixTest.ComputesInverse (0 ms) 37: [----------] 2 tests from InvertMatrixTest (0 ms total) 37: 37: [----------] 22 tests from MatrixTest 37: [ RUN ] MatrixTest.canSetFromArray 37: [ OK ] MatrixTest.canSetFromArray (0 ms) 37: [ RUN ] MatrixTest.canSetStaticallyFromList 37: [ OK ] MatrixTest.canSetStaticallyFromList (0 ms) 37: [ RUN ] MatrixTest.canConstructAndFill 37: [ OK ] MatrixTest.canConstructAndFill (0 ms) 37: [ RUN ] MatrixTest.canSetValues 37: [ OK ] MatrixTest.canSetValues (0 ms) 37: [ RUN ] MatrixTest.canCopyAssign 37: [ OK ] MatrixTest.canCopyAssign (0 ms) 37: [ RUN ] MatrixTest.canSwap 37: [ OK ] MatrixTest.canSwap (0 ms) 37: [ RUN ] MatrixTest.staticMultiDimArrayExtent 37: [ OK ] MatrixTest.staticMultiDimArrayExtent (0 ms) 37: [ RUN ] MatrixTest.canAddMatrix 37: [ OK ] MatrixTest.canAddMatrix (0 ms) 37: [ RUN ] MatrixTest.canSubstractMatrix 37: [ OK ] MatrixTest.canSubstractMatrix (0 ms) 37: [ RUN ] MatrixTest.canNegateMatrix 37: [ OK ] MatrixTest.canNegateMatrix (0 ms) 37: [ RUN ] MatrixTest.determinantWorks 37: [ OK ] MatrixTest.determinantWorks (0 ms) 37: [ RUN ] MatrixTest.noninvertableDeterminantIsZero 37: [ OK ] MatrixTest.noninvertableDeterminantIsZero (0 ms) 37: [ RUN ] MatrixTest.determinantOfDiagonalMatrix 37: [ OK ] MatrixTest.determinantOfDiagonalMatrix (0 ms) 37: [ RUN ] MatrixTest.traceWorks 37: [ OK ] MatrixTest.traceWorks (0 ms) 37: [ RUN ] MatrixTest.transposeWorks 37: [ OK ] MatrixTest.transposeWorks (0 ms) 37: [ RUN ] MatrixTest.transposeOfSymmetricMatrix 37: [ OK ] MatrixTest.transposeOfSymmetricMatrix (0 ms) 37: [ RUN ] MatrixTest.canCreateFromLegacyMatrix 37: [ OK ] MatrixTest.canCreateFromLegacyMatrix (0 ms) 37: [ RUN ] MatrixTest.canFillLegacyMatrix 37: [ OK ] MatrixTest.canFillLegacyMatrix (0 ms) 37: [ RUN ] MatrixTest.IdentityMatrix 37: [ OK ] MatrixTest.IdentityMatrix (0 ms) 37: [ RUN ] MatrixTest.MatrixMatrixInnerProduct 37: [ OK ] MatrixTest.MatrixMatrixInnerProduct (0 ms) 37: [ RUN ] MatrixTest.MatrixMatrixMultiplication 37: [ OK ] MatrixTest.MatrixMatrixMultiplication (0 ms) 37: [ RUN ] MatrixTest.MatrixVectorMultiplication 37: [ OK ] MatrixTest.MatrixVectorMultiplication (0 ms) 37: [----------] 22 tests from MatrixTest (0 ms total) 37: 37: [----------] 25 tests from MultiDimArrayTest 37: [ RUN ] MultiDimArrayTest.canConstructAndFillStatic 37: [ OK ] MultiDimArrayTest.canConstructAndFillStatic (0 ms) 37: [ RUN ] MultiDimArrayTest.canConstructAndFillDynamic 37: [ OK ] MultiDimArrayTest.canConstructAndFillDynamic (0 ms) 37: [ RUN ] MultiDimArrayTest.canSetValuesInStatic 37: [ OK ] MultiDimArrayTest.canSetValuesInStatic (0 ms) 37: [ RUN ] MultiDimArrayTest.canSetValuesInDynamic 37: [ OK ] MultiDimArrayTest.canSetValuesInDynamic (0 ms) 37: [ RUN ] MultiDimArrayTest.canMoveConstructStatic 37: [ OK ] MultiDimArrayTest.canMoveConstructStatic (0 ms) 37: [ RUN ] MultiDimArrayTest.canMoveConstructDynamic 37: [ OK ] MultiDimArrayTest.canMoveConstructDynamic (0 ms) 37: [ RUN ] MultiDimArrayTest.canMoveAssignStatic 37: [ OK ] MultiDimArrayTest.canMoveAssignStatic (0 ms) 37: [ RUN ] MultiDimArrayTest.canMoveAssignDynamic 37: [ OK ] MultiDimArrayTest.canMoveAssignDynamic (0 ms) 37: [ RUN ] MultiDimArrayTest.canCopyConstructStatic 37: [ OK ] MultiDimArrayTest.canCopyConstructStatic (0 ms) 37: [ RUN ] MultiDimArrayTest.canCopyConstructDynamic 37: [ OK ] MultiDimArrayTest.canCopyConstructDynamic (0 ms) 37: [ RUN ] MultiDimArrayTest.canCopyAssignStatic 37: [ OK ] MultiDimArrayTest.canCopyAssignStatic (0 ms) 37: [ RUN ] MultiDimArrayTest.canCopyAssignDynamic 37: [ OK ] MultiDimArrayTest.canCopyAssignDynamic (0 ms) 37: [ RUN ] MultiDimArrayTest.canSwapStatic 37: [ OK ] MultiDimArrayTest.canSwapStatic (0 ms) 37: [ RUN ] MultiDimArrayTest.canSwapDynamic 37: [ OK ] MultiDimArrayTest.canSwapDynamic (0 ms) 37: [ RUN ] MultiDimArrayTest.staticMultiDimArrayExtent 37: [ OK ] MultiDimArrayTest.staticMultiDimArrayExtent (0 ms) 37: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayExtent 37: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayExtent (0 ms) 37: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayResizesToCorrectExtent 37: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayResizesToCorrectExtent (0 ms) 37: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayResizeAndSetValue 37: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayResizeAndSetValue (0 ms) 37: [ RUN ] MultiDimArrayTest.staticMultiDimArrayFromArray 37: [ OK ] MultiDimArrayTest.staticMultiDimArrayFromArray (0 ms) 37: [ RUN ] MultiDimArrayTest.conversionToView 37: [ OK ] MultiDimArrayTest.conversionToView (0 ms) 37: [ RUN ] MultiDimArrayTest.conversionToConstView 37: [ OK ] MultiDimArrayTest.conversionToConstView (0 ms) 37: [ RUN ] MultiDimArrayTest.viewBegin 37: [ OK ] MultiDimArrayTest.viewBegin (0 ms) 37: [ RUN ] MultiDimArrayTest.viewEnd 37: [ OK ] MultiDimArrayTest.viewEnd (0 ms) 37: [ RUN ] MultiDimArrayTest.constViewConstBegin 37: [ OK ] MultiDimArrayTest.constViewConstBegin (0 ms) 37: [ RUN ] MultiDimArrayTest.constViewConstEnd 37: [ OK ] MultiDimArrayTest.constViewConstEnd (0 ms) 37: [----------] 25 tests from MultiDimArrayTest (0 ms total) 37: 37: [----------] 4 tests from MultiDimArrayToMdSpanTest 37: [ RUN ] MultiDimArrayToMdSpanTest.convertsToMdSpan 37: [ OK ] MultiDimArrayToMdSpanTest.convertsToMdSpan (0 ms) 37: [ RUN ] MultiDimArrayToMdSpanTest.constArrayToMdSpan 37: [ OK ] MultiDimArrayToMdSpanTest.constArrayToMdSpan (0 ms) 37: [ RUN ] MultiDimArrayToMdSpanTest.nonConstArrayToConstMdSpan 37: [ OK ] MultiDimArrayToMdSpanTest.nonConstArrayToConstMdSpan (0 ms) 37: [ RUN ] MultiDimArrayToMdSpanTest.implicitConversionToMdSpan 37: [ OK ] MultiDimArrayToMdSpanTest.implicitConversionToMdSpan (0 ms) 37: [----------] 4 tests from MultiDimArrayToMdSpanTest (0 ms total) 37: 37: [----------] 9 tests from NelderMeadSimplexTest 37: [ RUN ] NelderMeadSimplexTest.BestVertex 37: [ OK ] NelderMeadSimplexTest.BestVertex (0 ms) 37: [ RUN ] NelderMeadSimplexTest.WorstVertex 37: [ OK ] NelderMeadSimplexTest.WorstVertex (0 ms) 37: [ RUN ] NelderMeadSimplexTest.SecondWorstValue 37: [ OK ] NelderMeadSimplexTest.SecondWorstValue (0 ms) 37: [ RUN ] NelderMeadSimplexTest.ReflectionPoint 37: [ OK ] NelderMeadSimplexTest.ReflectionPoint (0 ms) 37: [ RUN ] NelderMeadSimplexTest.EvaluateExpansionPoint 37: [ OK ] NelderMeadSimplexTest.EvaluateExpansionPoint (0 ms) 37: [ RUN ] NelderMeadSimplexTest.EvaluateContractionPoint 37: [ OK ] NelderMeadSimplexTest.EvaluateContractionPoint (0 ms) 37: [ RUN ] NelderMeadSimplexTest.SwapOutWorst 37: [ OK ] NelderMeadSimplexTest.SwapOutWorst (0 ms) 37: [ RUN ] NelderMeadSimplexTest.ShrinkSimplexPointsExceptBest 37: [ OK ] NelderMeadSimplexTest.ShrinkSimplexPointsExceptBest (0 ms) 37: [ RUN ] NelderMeadSimplexTest.OrientedLength 37: [ OK ] NelderMeadSimplexTest.OrientedLength (0 ms) 37: [----------] 9 tests from NelderMeadSimplexTest (0 ms total) 37: 37: [----------] 2 tests from NelderMead 37: [ RUN ] NelderMead.Optimizes2DFunctionCorrectly 37: [ OK ] NelderMead.Optimizes2DFunctionCorrectly (0 ms) 37: [ RUN ] NelderMead.Optimizes3DFunctorCorrectly 37: [ OK ] NelderMead.Optimizes3DFunctorCorrectly (0 ms) 37: [----------] 2 tests from NelderMead (0 ms total) 37: 37: [----------] 11 tests from PaddedVectorTest/0, where TypeParam = std::allocator 37: [ RUN ] PaddedVectorTest/0.DefaultConstructorWorks 37: [ OK ] PaddedVectorTest/0.DefaultConstructorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/0.ResizeWorks 37: [ OK ] PaddedVectorTest/0.ResizeWorks (0 ms) 37: [ RUN ] PaddedVectorTest/0.ReserveWorks 37: [ OK ] PaddedVectorTest/0.ReserveWorks (0 ms) 37: [ RUN ] PaddedVectorTest/0.ReserveWorksTheSameAsNoReserve 37: [ OK ] PaddedVectorTest/0.ReserveWorksTheSameAsNoReserve (0 ms) 37: [ RUN ] PaddedVectorTest/0.MoveConstructorWorks 37: [ OK ] PaddedVectorTest/0.MoveConstructorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/0.MoveConstructorWithAllocatorWorks 37: [ OK ] PaddedVectorTest/0.MoveConstructorWithAllocatorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/0.MoveAssignmentWorks 37: [ OK ] PaddedVectorTest/0.MoveAssignmentWorks (0 ms) 37: [ RUN ] PaddedVectorTest/0.ArrayRefConversionsAreIdentical 37: [ OK ] PaddedVectorTest/0.ArrayRefConversionsAreIdentical (0 ms) 37: [ RUN ] PaddedVectorTest/0.CanCopyAssign 37: [ OK ] PaddedVectorTest/0.CanCopyAssign (0 ms) 37: [ RUN ] PaddedVectorTest/0.CanMoveAssign 37: [ OK ] PaddedVectorTest/0.CanMoveAssign (0 ms) 37: [ RUN ] PaddedVectorTest/0.CanSwap 37: [ OK ] PaddedVectorTest/0.CanSwap (0 ms) 37: [----------] 11 tests from PaddedVectorTest/0 (0 ms total) 37: 37: [----------] 11 tests from PaddedVectorTest/1, where TypeParam = std::allocator 37: [ RUN ] PaddedVectorTest/1.DefaultConstructorWorks 37: [ OK ] PaddedVectorTest/1.DefaultConstructorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/1.ResizeWorks 37: [ OK ] PaddedVectorTest/1.ResizeWorks (0 ms) 37: [ RUN ] PaddedVectorTest/1.ReserveWorks 37: [ OK ] PaddedVectorTest/1.ReserveWorks (0 ms) 37: [ RUN ] PaddedVectorTest/1.ReserveWorksTheSameAsNoReserve 37: [ OK ] PaddedVectorTest/1.ReserveWorksTheSameAsNoReserve (0 ms) 37: [ RUN ] PaddedVectorTest/1.MoveConstructorWorks 37: [ OK ] PaddedVectorTest/1.MoveConstructorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/1.MoveConstructorWithAllocatorWorks 37: [ OK ] PaddedVectorTest/1.MoveConstructorWithAllocatorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/1.MoveAssignmentWorks 37: [ OK ] PaddedVectorTest/1.MoveAssignmentWorks (0 ms) 37: [ RUN ] PaddedVectorTest/1.ArrayRefConversionsAreIdentical 37: [ OK ] PaddedVectorTest/1.ArrayRefConversionsAreIdentical (0 ms) 37: [ RUN ] PaddedVectorTest/1.CanCopyAssign 37: [ OK ] PaddedVectorTest/1.CanCopyAssign (0 ms) 37: [ RUN ] PaddedVectorTest/1.CanMoveAssign 37: [ OK ] PaddedVectorTest/1.CanMoveAssign (0 ms) 37: [ RUN ] PaddedVectorTest/1.CanSwap 37: [ OK ] PaddedVectorTest/1.CanSwap (0 ms) 37: [----------] 11 tests from PaddedVectorTest/1 (0 ms total) 37: 37: [----------] 11 tests from PaddedVectorTest/2, where TypeParam = std::allocator 37: [ RUN ] PaddedVectorTest/2.DefaultConstructorWorks 37: [ OK ] PaddedVectorTest/2.DefaultConstructorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/2.ResizeWorks 37: [ OK ] PaddedVectorTest/2.ResizeWorks (0 ms) 37: [ RUN ] PaddedVectorTest/2.ReserveWorks 37: [ OK ] PaddedVectorTest/2.ReserveWorks (0 ms) 37: [ RUN ] PaddedVectorTest/2.ReserveWorksTheSameAsNoReserve 37: [ OK ] PaddedVectorTest/2.ReserveWorksTheSameAsNoReserve (0 ms) 37: [ RUN ] PaddedVectorTest/2.MoveConstructorWorks 37: [ OK ] PaddedVectorTest/2.MoveConstructorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/2.MoveConstructorWithAllocatorWorks 37: [ OK ] PaddedVectorTest/2.MoveConstructorWithAllocatorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/2.MoveAssignmentWorks 37: [ OK ] PaddedVectorTest/2.MoveAssignmentWorks (0 ms) 37: [ RUN ] PaddedVectorTest/2.ArrayRefConversionsAreIdentical 37: [ OK ] PaddedVectorTest/2.ArrayRefConversionsAreIdentical (0 ms) 37: [ RUN ] PaddedVectorTest/2.CanCopyAssign 37: [ OK ] PaddedVectorTest/2.CanCopyAssign (0 ms) 37: [ RUN ] PaddedVectorTest/2.CanMoveAssign 37: [ OK ] PaddedVectorTest/2.CanMoveAssign (0 ms) 37: [ RUN ] PaddedVectorTest/2.CanSwap 37: [ OK ] PaddedVectorTest/2.CanSwap (0 ms) 37: [----------] 11 tests from PaddedVectorTest/2 (0 ms total) 37: 37: [----------] 11 tests from PaddedVectorTest/3, where TypeParam = std::allocator > 37: [ RUN ] PaddedVectorTest/3.DefaultConstructorWorks 37: [ OK ] PaddedVectorTest/3.DefaultConstructorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/3.ResizeWorks 37: [ OK ] PaddedVectorTest/3.ResizeWorks (0 ms) 37: [ RUN ] PaddedVectorTest/3.ReserveWorks 37: [ OK ] PaddedVectorTest/3.ReserveWorks (0 ms) 37: [ RUN ] PaddedVectorTest/3.ReserveWorksTheSameAsNoReserve 37: [ OK ] PaddedVectorTest/3.ReserveWorksTheSameAsNoReserve (0 ms) 37: [ RUN ] PaddedVectorTest/3.MoveConstructorWorks 37: [ OK ] PaddedVectorTest/3.MoveConstructorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/3.MoveConstructorWithAllocatorWorks 37: [ OK ] PaddedVectorTest/3.MoveConstructorWithAllocatorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/3.MoveAssignmentWorks 37: [ OK ] PaddedVectorTest/3.MoveAssignmentWorks (0 ms) 37: [ RUN ] PaddedVectorTest/3.ArrayRefConversionsAreIdentical 37: [ OK ] PaddedVectorTest/3.ArrayRefConversionsAreIdentical (0 ms) 37: [ RUN ] PaddedVectorTest/3.CanCopyAssign 37: [ OK ] PaddedVectorTest/3.CanCopyAssign (0 ms) 37: [ RUN ] PaddedVectorTest/3.CanMoveAssign 37: [ OK ] PaddedVectorTest/3.CanMoveAssign (0 ms) 37: [ RUN ] PaddedVectorTest/3.CanSwap 37: [ OK ] PaddedVectorTest/3.CanSwap (0 ms) 37: [----------] 11 tests from PaddedVectorTest/3 (0 ms total) 37: 37: [----------] 11 tests from PaddedVectorTest/4, where TypeParam = std::allocator > 37: [ RUN ] PaddedVectorTest/4.DefaultConstructorWorks 37: [ OK ] PaddedVectorTest/4.DefaultConstructorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/4.ResizeWorks 37: [ OK ] PaddedVectorTest/4.ResizeWorks (0 ms) 37: [ RUN ] PaddedVectorTest/4.ReserveWorks 37: [ OK ] PaddedVectorTest/4.ReserveWorks (0 ms) 37: [ RUN ] PaddedVectorTest/4.ReserveWorksTheSameAsNoReserve 37: [ OK ] PaddedVectorTest/4.ReserveWorksTheSameAsNoReserve (0 ms) 37: [ RUN ] PaddedVectorTest/4.MoveConstructorWorks 37: [ OK ] PaddedVectorTest/4.MoveConstructorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/4.MoveConstructorWithAllocatorWorks 37: [ OK ] PaddedVectorTest/4.MoveConstructorWithAllocatorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/4.MoveAssignmentWorks 37: [ OK ] PaddedVectorTest/4.MoveAssignmentWorks (0 ms) 37: [ RUN ] PaddedVectorTest/4.ArrayRefConversionsAreIdentical 37: [ OK ] PaddedVectorTest/4.ArrayRefConversionsAreIdentical (0 ms) 37: [ RUN ] PaddedVectorTest/4.CanCopyAssign 37: [ OK ] PaddedVectorTest/4.CanCopyAssign (0 ms) 37: [ RUN ] PaddedVectorTest/4.CanMoveAssign 37: [ OK ] PaddedVectorTest/4.CanMoveAssign (0 ms) 37: [ RUN ] PaddedVectorTest/4.CanSwap 37: [ OK ] PaddedVectorTest/4.CanSwap (0 ms) 37: [----------] 11 tests from PaddedVectorTest/4 (0 ms total) 37: 37: [----------] 11 tests from PaddedVectorTest/5, where TypeParam = gmx::Allocator 37: [ RUN ] PaddedVectorTest/5.DefaultConstructorWorks 37: [ OK ] PaddedVectorTest/5.DefaultConstructorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/5.ResizeWorks 37: [ OK ] PaddedVectorTest/5.ResizeWorks (0 ms) 37: [ RUN ] PaddedVectorTest/5.ReserveWorks 37: [ OK ] PaddedVectorTest/5.ReserveWorks (0 ms) 37: [ RUN ] PaddedVectorTest/5.ReserveWorksTheSameAsNoReserve 37: [ OK ] PaddedVectorTest/5.ReserveWorksTheSameAsNoReserve (0 ms) 37: [ RUN ] PaddedVectorTest/5.MoveConstructorWorks 37: [ OK ] PaddedVectorTest/5.MoveConstructorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/5.MoveConstructorWithAllocatorWorks 37: [ OK ] PaddedVectorTest/5.MoveConstructorWithAllocatorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/5.MoveAssignmentWorks 37: [ OK ] PaddedVectorTest/5.MoveAssignmentWorks (0 ms) 37: [ RUN ] PaddedVectorTest/5.ArrayRefConversionsAreIdentical 37: [ OK ] PaddedVectorTest/5.ArrayRefConversionsAreIdentical (0 ms) 37: [ RUN ] PaddedVectorTest/5.CanCopyAssign 37: [ OK ] PaddedVectorTest/5.CanCopyAssign (0 ms) 37: [ RUN ] PaddedVectorTest/5.CanMoveAssign 37: [ OK ] PaddedVectorTest/5.CanMoveAssign (0 ms) 37: [ RUN ] PaddedVectorTest/5.CanSwap 37: [ OK ] PaddedVectorTest/5.CanSwap (0 ms) 37: [----------] 11 tests from PaddedVectorTest/5 (0 ms total) 37: 37: [----------] 11 tests from PaddedVectorTest/6, where TypeParam = gmx::Allocator 37: [ RUN ] PaddedVectorTest/6.DefaultConstructorWorks 37: [ OK ] PaddedVectorTest/6.DefaultConstructorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/6.ResizeWorks 37: [ OK ] PaddedVectorTest/6.ResizeWorks (0 ms) 37: [ RUN ] PaddedVectorTest/6.ReserveWorks 37: [ OK ] PaddedVectorTest/6.ReserveWorks (0 ms) 37: [ RUN ] PaddedVectorTest/6.ReserveWorksTheSameAsNoReserve 37: [ OK ] PaddedVectorTest/6.ReserveWorksTheSameAsNoReserve (0 ms) 37: [ RUN ] PaddedVectorTest/6.MoveConstructorWorks 37: [ OK ] PaddedVectorTest/6.MoveConstructorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/6.MoveConstructorWithAllocatorWorks 37: [ OK ] PaddedVectorTest/6.MoveConstructorWithAllocatorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/6.MoveAssignmentWorks 37: [ OK ] PaddedVectorTest/6.MoveAssignmentWorks (0 ms) 37: [ RUN ] PaddedVectorTest/6.ArrayRefConversionsAreIdentical 37: [ OK ] PaddedVectorTest/6.ArrayRefConversionsAreIdentical (0 ms) 37: [ RUN ] PaddedVectorTest/6.CanCopyAssign 37: [ OK ] PaddedVectorTest/6.CanCopyAssign (0 ms) 37: [ RUN ] PaddedVectorTest/6.CanMoveAssign 37: [ OK ] PaddedVectorTest/6.CanMoveAssign (0 ms) 37: [ RUN ] PaddedVectorTest/6.CanSwap 37: [ OK ] PaddedVectorTest/6.CanSwap (0 ms) 37: [----------] 11 tests from PaddedVectorTest/6 (0 ms total) 37: 37: [----------] 11 tests from PaddedVectorTest/7, where TypeParam = gmx::Allocator 37: [ RUN ] PaddedVectorTest/7.DefaultConstructorWorks 37: [ OK ] PaddedVectorTest/7.DefaultConstructorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/7.ResizeWorks 37: [ OK ] PaddedVectorTest/7.ResizeWorks (0 ms) 37: [ RUN ] PaddedVectorTest/7.ReserveWorks 37: [ OK ] PaddedVectorTest/7.ReserveWorks (0 ms) 37: [ RUN ] PaddedVectorTest/7.ReserveWorksTheSameAsNoReserve 37: [ OK ] PaddedVectorTest/7.ReserveWorksTheSameAsNoReserve (0 ms) 37: [ RUN ] PaddedVectorTest/7.MoveConstructorWorks 37: [ OK ] PaddedVectorTest/7.MoveConstructorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/7.MoveConstructorWithAllocatorWorks 37: [ OK ] PaddedVectorTest/7.MoveConstructorWithAllocatorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/7.MoveAssignmentWorks 37: [ OK ] PaddedVectorTest/7.MoveAssignmentWorks (0 ms) 37: [ RUN ] PaddedVectorTest/7.ArrayRefConversionsAreIdentical 37: [ OK ] PaddedVectorTest/7.ArrayRefConversionsAreIdentical (0 ms) 37: [ RUN ] PaddedVectorTest/7.CanCopyAssign 37: [ OK ] PaddedVectorTest/7.CanCopyAssign (0 ms) 37: [ RUN ] PaddedVectorTest/7.CanMoveAssign 37: [ OK ] PaddedVectorTest/7.CanMoveAssign (0 ms) 37: [ RUN ] PaddedVectorTest/7.CanSwap 37: [ OK ] PaddedVectorTest/7.CanSwap (0 ms) 37: [----------] 11 tests from PaddedVectorTest/7 (0 ms total) 37: 37: [----------] 11 tests from PaddedVectorTest/8, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 37: [ RUN ] PaddedVectorTest/8.DefaultConstructorWorks 37: [ OK ] PaddedVectorTest/8.DefaultConstructorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/8.ResizeWorks 37: [ OK ] PaddedVectorTest/8.ResizeWorks (0 ms) 37: [ RUN ] PaddedVectorTest/8.ReserveWorks 37: [ OK ] PaddedVectorTest/8.ReserveWorks (0 ms) 37: [ RUN ] PaddedVectorTest/8.ReserveWorksTheSameAsNoReserve 37: [ OK ] PaddedVectorTest/8.ReserveWorksTheSameAsNoReserve (0 ms) 37: [ RUN ] PaddedVectorTest/8.MoveConstructorWorks 37: [ OK ] PaddedVectorTest/8.MoveConstructorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/8.MoveConstructorWithAllocatorWorks 37: [ OK ] PaddedVectorTest/8.MoveConstructorWithAllocatorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/8.MoveAssignmentWorks 37: [ OK ] PaddedVectorTest/8.MoveAssignmentWorks (0 ms) 37: [ RUN ] PaddedVectorTest/8.ArrayRefConversionsAreIdentical 37: [ OK ] PaddedVectorTest/8.ArrayRefConversionsAreIdentical (0 ms) 37: [ RUN ] PaddedVectorTest/8.CanCopyAssign 37: [ OK ] PaddedVectorTest/8.CanCopyAssign (0 ms) 37: [ RUN ] PaddedVectorTest/8.CanMoveAssign 37: [ OK ] PaddedVectorTest/8.CanMoveAssign (0 ms) 37: [ RUN ] PaddedVectorTest/8.CanSwap 37: [ OK ] PaddedVectorTest/8.CanSwap (0 ms) 37: [----------] 11 tests from PaddedVectorTest/8 (0 ms total) 37: 37: [----------] 11 tests from PaddedVectorTest/9, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 37: [ RUN ] PaddedVectorTest/9.DefaultConstructorWorks 37: [ OK ] PaddedVectorTest/9.DefaultConstructorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/9.ResizeWorks 37: [ OK ] PaddedVectorTest/9.ResizeWorks (0 ms) 37: [ RUN ] PaddedVectorTest/9.ReserveWorks 37: [ OK ] PaddedVectorTest/9.ReserveWorks (0 ms) 37: [ RUN ] PaddedVectorTest/9.ReserveWorksTheSameAsNoReserve 37: [ OK ] PaddedVectorTest/9.ReserveWorksTheSameAsNoReserve (0 ms) 37: [ RUN ] PaddedVectorTest/9.MoveConstructorWorks 37: [ OK ] PaddedVectorTest/9.MoveConstructorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/9.MoveConstructorWithAllocatorWorks 37: [ OK ] PaddedVectorTest/9.MoveConstructorWithAllocatorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/9.MoveAssignmentWorks 37: [ OK ] PaddedVectorTest/9.MoveAssignmentWorks (0 ms) 37: [ RUN ] PaddedVectorTest/9.ArrayRefConversionsAreIdentical 37: [ OK ] PaddedVectorTest/9.ArrayRefConversionsAreIdentical (0 ms) 37: [ RUN ] PaddedVectorTest/9.CanCopyAssign 37: [ OK ] PaddedVectorTest/9.CanCopyAssign (0 ms) 37: [ RUN ] PaddedVectorTest/9.CanMoveAssign 37: [ OK ] PaddedVectorTest/9.CanMoveAssign (0 ms) 37: [ RUN ] PaddedVectorTest/9.CanSwap 37: [ OK ] PaddedVectorTest/9.CanSwap (0 ms) 37: [----------] 11 tests from PaddedVectorTest/9 (0 ms total) 37: 37: [----------] 41 tests from RVecTest 37: [ RUN ] RVecTest.CanBeStoredInVector 37: [ OK ] RVecTest.CanBeStoredInVector (0 ms) 37: [ RUN ] RVecTest.ConvertsImplicitlyFrom_rvec 37: [ OK ] RVecTest.ConvertsImplicitlyFrom_rvec (0 ms) 37: [ RUN ] RVecTest.ConvertsImplicitlyTo_rvec 37: [ OK ] RVecTest.ConvertsImplicitlyTo_rvec (0 ms) 37: [ RUN ] RVecTest.WorksAsMutable_rvec 37: [ OK ] RVecTest.WorksAsMutable_rvec (0 ms) 37: [ RUN ] RVecTest.WorksAs_rvec_Array 37: [ OK ] RVecTest.WorksAs_rvec_Array (0 ms) 37: [ RUN ] RVecTest.ComparesEqual 37: [ OK ] RVecTest.ComparesEqual (0 ms) 37: [ RUN ] RVecTest.ComparesUnequal 37: [ OK ] RVecTest.ComparesUnequal (0 ms) 37: [ RUN ] RVecTest.CanAddRVecToRvec 37: [ OK ] RVecTest.CanAddRVecToRvec (0 ms) 37: [ RUN ] RVecTest.CanAddAssignRVecToRvec 37: [ OK ] RVecTest.CanAddAssignRVecToRvec (0 ms) 37: [ RUN ] RVecTest.CanSubtractRVecFromRvec 37: [ OK ] RVecTest.CanSubtractRVecFromRvec (0 ms) 37: [ RUN ] RVecTest.CanSubtractAssignRVecFromRvec 37: [ OK ] RVecTest.CanSubtractAssignRVecFromRvec (0 ms) 37: [ RUN ] RVecTest.CanDotProductRVecByRvec 37: [ OK ] RVecTest.CanDotProductRVecByRvec (0 ms) 37: [ RUN ] RVecTest.CanCrossProductRVecByRvec 37: [ OK ] RVecTest.CanCrossProductRVecByRvec (0 ms) 37: [ RUN ] RVecTest.CanDivideRVecInplace 37: [ OK ] RVecTest.CanDivideRVecInplace (0 ms) 37: [ RUN ] RVecTest.CanScaleRVec 37: [ OK ] RVecTest.CanScaleRVec (0 ms) 37: [ RUN ] RVecTest.CanDivideRVec 37: [ OK ] RVecTest.CanDivideRVec (0 ms) 37: [ RUN ] RVecTest.CanDoUnitvFromRVec 37: [ OK ] RVecTest.CanDoUnitvFromRVec (0 ms) 37: [ RUN ] RVecTest.CanSqLengthOfRVec 37: [ OK ] RVecTest.CanSqLengthOfRVec (0 ms) 37: [ RUN ] RVecTest.CanLengthOfRVec 37: [ OK ] RVecTest.CanLengthOfRVec (0 ms) 37: [ RUN ] RVecTest.CanCastToRVec 37: [ OK ] RVecTest.CanCastToRVec (0 ms) 37: [ RUN ] RVecTest.CanCastToDVec 37: [ OK ] RVecTest.CanCastToDVec (0 ms) 37: [ RUN ] RVecTest.CanLeftScalarMultiply 37: [ OK ] RVecTest.CanLeftScalarMultiply (0 ms) 37: [ RUN ] RVecTest.CanRightScalarMultiply 37: [ OK ] RVecTest.CanRightScalarMultiply (0 ms) 37: [ RUN ] RVecTest.CanGetUnitvFromRVec 37: [ OK ] RVecTest.CanGetUnitvFromRVec (0 ms) 37: [ RUN ] RVecTest.CanGetSqLengthOfRVec 37: [ OK ] RVecTest.CanGetSqLengthOfRVec (0 ms) 37: [ RUN ] RVecTest.CanGetLengthOfRVec 37: [ OK ] RVecTest.CanGetLengthOfRVec (0 ms) 37: [ RUN ] RVecTest.CanDoCrossProductOfRVec 37: [ OK ] RVecTest.CanDoCrossProductOfRVec (0 ms) 37: [ RUN ] RVecTest.CanDoDotProductOfRVec 37: [ OK ] RVecTest.CanDoDotProductOfRVec (0 ms) 37: [ RUN ] RVecTest.CanScaleByVector 37: [ OK ] RVecTest.CanScaleByVector (0 ms) 37: [ RUN ] RVecTest.CanNegate 37: [ OK ] RVecTest.CanNegate (0 ms) 37: [ RUN ] RVecTest.asIVec 37: [ OK ] RVecTest.asIVec (0 ms) 37: [ RUN ] RVecTest.elementWiseMin 37: [ OK ] RVecTest.elementWiseMin (0 ms) 37: [ RUN ] RVecTest.elementWiseMax 37: [ OK ] RVecTest.elementWiseMax (0 ms) 37: [ RUN ] RVecTest.WorksAs_dvec_Reference 37: [ OK ] RVecTest.WorksAs_dvec_Reference (0 ms) 37: [ RUN ] RVecTest.WorksAs_ivec_Reference 37: [ OK ] RVecTest.WorksAs_ivec_Reference (0 ms) 37: [ RUN ] RVecTest.WorksAs_rvec_Reference 37: [ OK ] RVecTest.WorksAs_rvec_Reference (0 ms) 37: [ RUN ] RVecTest.CopyConstructorWorks 37: [ OK ] RVecTest.CopyConstructorWorks (0 ms) 37: [ RUN ] RVecTest.CopyAssignmentWorks 37: [ OK ] RVecTest.CopyAssignmentWorks (0 ms) 37: [ RUN ] RVecTest.MoveConstructorWorks 37: [ OK ] RVecTest.MoveConstructorWorks (0 ms) 37: [ RUN ] RVecTest.MoveAssignmentWorks 37: [ OK ] RVecTest.MoveAssignmentWorks (0 ms) 37: [ RUN ] RVecTest.UsableInConstexpr 37: [ OK ] RVecTest.UsableInConstexpr (0 ms) 37: [----------] 41 tests from RVecTest (0 ms total) 37: 37: [----------] Global test environment tear-down 37: [==========] 328 tests from 41 test suites ran. (45 ms total) 37: [ PASSED ] 328 tests. 37/96 Test #37: MathUnitTests ................................ Passed 0.44 sec test 38 Start 38: MdrunUtilityUnitTests 38: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrunutility-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunUtilityUnitTests.xml" 38: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests 38: Test timeout computed to be: 30 38: [==========] Running 21 tests from 2 test suites. 38: [----------] Global test environment set-up. 38: [----------] 4 tests from MDModulesNotifierTest 38: [ RUN ] MDModulesNotifierTest.AddConsumer 38: [ OK ] MDModulesNotifierTest.AddConsumer (0 ms) 38: [ RUN ] MDModulesNotifierTest.AddConsumerWithPointerParameter 38: [ OK ] MDModulesNotifierTest.AddConsumerWithPointerParameter (0 ms) 38: [ RUN ] MDModulesNotifierTest.AddTwoDifferentConsumers 38: [ OK ] MDModulesNotifierTest.AddTwoDifferentConsumers (0 ms) 38: [ RUN ] MDModulesNotifierTest.AddConsumerOfTwoResources 38: [ OK ] MDModulesNotifierTest.AddConsumerOfTwoResources (0 ms) 38: [----------] 4 tests from MDModulesNotifierTest (0 ms total) 38: 38: [----------] 17 tests from ThreadAffinityTest 38: [ RUN ] ThreadAffinityTest.DoesNothingWhenDisabled 38: [ OK ] ThreadAffinityTest.DoesNothingWhenDisabled (0 ms) 38: [ RUN ] ThreadAffinityTest.DoesNothingWhenNotSupported 38: [ OK ] ThreadAffinityTest.DoesNothingWhenNotSupported (0 ms) 38: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads 38: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads (0 ms) 38: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyUserSetThreads 38: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyUserSetThreads (0 ms) 38: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyAutoSetThreads 38: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyAutoSetThreads (0 ms) 38: [ RUN ] ThreadAffinityTest.DoesNothingWithUnknownHardware 38: [ OK ] ThreadAffinityTest.DoesNothingWithUnknownHardware (0 ms) 38: [ RUN ] ThreadAffinityTest.DoesNothingWithTooManyThreads 38: [ OK ] ThreadAffinityTest.DoesNothingWithTooManyThreads (0 ms) 38: [ RUN ] ThreadAffinityTest.DoesNothingWithTooLargeOffset 38: [ OK ] ThreadAffinityTest.DoesNothingWithTooLargeOffset (0 ms) 38: [ RUN ] ThreadAffinityTest.DoesNothingWithTooLargeStride 38: [ OK ] ThreadAffinityTest.DoesNothingWithTooLargeStride (0 ms) 38: [ RUN ] ThreadAffinityTest.PinsSingleThreadWithAuto 38: [ OK ] ThreadAffinityTest.PinsSingleThreadWithAuto (0 ms) 38: [ RUN ] ThreadAffinityTest.PinsSingleThreadWhenForced 38: [ OK ] ThreadAffinityTest.PinsSingleThreadWhenForced (0 ms) 38: [ RUN ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced 38: [ OK ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced (0 ms) 38: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread 38: NOTE: Affinity setting failed. 38: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 38: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto 38: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) 38: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced 38: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 38: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads 38: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) 38: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 38: NOTE: Affinity setting for 1/2 threads failed. 38: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) 38: [----------] 17 tests from ThreadAffinityTest (3 ms total) 38: 38: [----------] Global test environment tear-down 38: [==========] 21 tests from 2 test suites ran. (3 ms total) 38: [ PASSED ] 21 tests. 38/96 Test #38: MdrunUtilityUnitTests ........................ Passed 0.29 sec test 39 Start 39: MdrunUtilityMpiUnitTests 39: Test command: /usr/bin/mpiexec "-n" "4" "/build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrunutility-mpi-test" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunUtilityMpiUnitTests.xml" 39: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests 39: Test timeout computed to be: 30 39: [==========] Running 13 tests from 2 test suites. 39: [----------] Global test environment set-up. 39: [----------] 6 tests from ThreadAffinityMultiRankTest 39: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode 39: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (0 ms) 39: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride 39: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (0 ms) 39: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes 39: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (0 ms) 39: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled 39: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) 39: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto 39: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 39: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce 39: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) 39: [----------] 6 tests from ThreadAffinityMultiRankTest (1 ms total) 39: 39: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly 39: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (0 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly 39: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain 39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (0 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly 39: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (0 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly 39: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly 39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly 39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) 39: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (2 ms total) 39: 39: [----------] Global test environment tear-down 39: [==========] 13 tests from 2 test suites ran. (4 ms total) 39: [ PASSED ] 13 tests. 39/96 Test #39: MdrunUtilityMpiUnitTests ..................... Passed 0.39 sec test 40 Start 40: MDSpanTests 40: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdspan-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MDSpanTests.xml" 40: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests 40: Test timeout computed to be: 30 40: [==========] Running 32 tests from 7 test suites. 40: [----------] Global test environment set-up. 40: [----------] 4 tests from BasicAccessorPolicy 40: [ RUN ] BasicAccessorPolicy.Decay 40: [ OK ] BasicAccessorPolicy.Decay (0 ms) 40: [ RUN ] BasicAccessorPolicy.Access 40: [ OK ] BasicAccessorPolicy.Access (0 ms) 40: [ RUN ] BasicAccessorPolicy.Offset 40: [ OK ] BasicAccessorPolicy.Offset (0 ms) 40: [ RUN ] BasicAccessorPolicy.CopyAccessor 40: [ OK ] BasicAccessorPolicy.CopyAccessor (0 ms) 40: [----------] 4 tests from BasicAccessorPolicy (0 ms total) 40: 40: [----------] 4 tests from ExtentsTest 40: [ RUN ] ExtentsTest.Construction 40: [ OK ] ExtentsTest.Construction (0 ms) 40: [ RUN ] ExtentsTest.PurelyStatic 40: [ OK ] ExtentsTest.PurelyStatic (0 ms) 40: [ RUN ] ExtentsTest.RankNought 40: [ OK ] ExtentsTest.RankNought (0 ms) 40: [ RUN ] ExtentsTest.Assignment 40: [ OK ] ExtentsTest.Assignment (0 ms) 40: [----------] 4 tests from ExtentsTest (0 ms total) 40: 40: [----------] 8 tests from MdSpanExtension 40: [ RUN ] MdSpanExtension.SlicingAllStatic 40: [ OK ] MdSpanExtension.SlicingAllStatic (0 ms) 40: [ RUN ] MdSpanExtension.SlicingDynamic 40: [ OK ] MdSpanExtension.SlicingDynamic (0 ms) 40: [ RUN ] MdSpanExtension.SlicingAllStatic3D 40: [ OK ] MdSpanExtension.SlicingAllStatic3D (0 ms) 40: [ RUN ] MdSpanExtension.SlicingEqualsView3D 40: [ OK ] MdSpanExtension.SlicingEqualsView3D (0 ms) 40: [ RUN ] MdSpanExtension.additionWorks 40: [ OK ] MdSpanExtension.additionWorks (0 ms) 40: [ RUN ] MdSpanExtension.subtractionWorks 40: [ OK ] MdSpanExtension.subtractionWorks (0 ms) 40: [ RUN ] MdSpanExtension.multiplicationWorks 40: [ OK ] MdSpanExtension.multiplicationWorks (0 ms) 40: [ RUN ] MdSpanExtension.divisionWorks 40: [ OK ] MdSpanExtension.divisionWorks (0 ms) 40: [----------] 8 tests from MdSpanExtension (0 ms total) 40: 40: [----------] 3 tests from LayoutTests 40: [ RUN ] LayoutTests.LayoutRightConstruction 40: [ OK ] LayoutTests.LayoutRightConstruction (0 ms) 40: [ RUN ] LayoutTests.LayoutRightProperties 40: [ OK ] LayoutTests.LayoutRightProperties (0 ms) 40: [ RUN ] LayoutTests.LayoutRightOperator 40: [ OK ] LayoutTests.LayoutRightOperator (0 ms) 40: [----------] 3 tests from LayoutTests (0 ms total) 40: 40: [----------] 1 test from MdSpanTest 40: [ RUN ] MdSpanTest.MdSpanWrapsBasicMdSpanCorrectly 40: [ OK ] MdSpanTest.MdSpanWrapsBasicMdSpanCorrectly (0 ms) 40: [----------] 1 test from MdSpanTest (0 ms total) 40: 40: [----------] 6 tests from MdSpanTest/0, where TypeParam = gmx::basic_mdspan, gmx::layout_right, gmx::accessor_basic > 40: [ RUN ] MdSpanTest/0.Rank 40: [ OK ] MdSpanTest/0.Rank (0 ms) 40: [ RUN ] MdSpanTest/0.DynamicRank 40: [ OK ] MdSpanTest/0.DynamicRank (0 ms) 40: [ RUN ] MdSpanTest/0.Extents 40: [ OK ] MdSpanTest/0.Extents (0 ms) 40: [ RUN ] MdSpanTest/0.Strides 40: [ OK ] MdSpanTest/0.Strides (0 ms) 40: [ RUN ] MdSpanTest/0.Properties 40: [ OK ] MdSpanTest/0.Properties (0 ms) 40: [ RUN ] MdSpanTest/0.Operator 40: [ OK ] MdSpanTest/0.Operator (0 ms) 40: [----------] 6 tests from MdSpanTest/0 (0 ms total) 40: 40: [----------] 6 tests from MdSpanTest/1, where TypeParam = gmx::basic_mdspan, gmx::layout_right, gmx::accessor_basic > 40: [ RUN ] MdSpanTest/1.Rank 40: [ OK ] MdSpanTest/1.Rank (0 ms) 40: [ RUN ] MdSpanTest/1.DynamicRank 40: [ OK ] MdSpanTest/1.DynamicRank (0 ms) 40: [ RUN ] MdSpanTest/1.Extents 40: [ OK ] MdSpanTest/1.Extents (0 ms) 40: [ RUN ] MdSpanTest/1.Strides 40: [ OK ] MdSpanTest/1.Strides (0 ms) 40: [ RUN ] MdSpanTest/1.Properties 40: [ OK ] MdSpanTest/1.Properties (0 ms) 40: [ RUN ] MdSpanTest/1.Operator 40: [ OK ] MdSpanTest/1.Operator (0 ms) 40: [----------] 6 tests from MdSpanTest/1 (0 ms total) 40: 40: [----------] Global test environment tear-down 40: [==========] 32 tests from 7 test suites ran. (0 ms total) 40: [ PASSED ] 32 tests. 40/96 Test #40: MDSpanTests .................................. Passed 0.30 sec test 41 Start 41: MdtypesUnitTest 41: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdtypes-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdtypesUnitTest.xml" 41: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests 41: Test timeout computed to be: 30 41: [==========] Running 97 tests from 7 test suites. 41: [----------] Global test environment set-up. 41: [----------] 4 tests from ForeingLambdaTermsDhdl 41: [ RUN ] ForeingLambdaTermsDhdl.RateCheckWorks 41: [ OK ] ForeingLambdaTermsDhdl.RateCheckWorks (0 ms) 41: [ RUN ] ForeingLambdaTermsDhdl.AllLinear 41: [ OK ] ForeingLambdaTermsDhdl.AllLinear (0 ms) 41: [ RUN ] ForeingLambdaTermsDhdl.AllLinearNegative 41: [ OK ] ForeingLambdaTermsDhdl.AllLinearNegative (0 ms) 41: [ RUN ] ForeingLambdaTermsDhdl.SeparateVdwCoul 41: [ OK ] ForeingLambdaTermsDhdl.SeparateVdwCoul (0 ms) 41: [----------] 4 tests from ForeingLambdaTermsDhdl (0 ms total) 41: 41: [----------] 4 tests from ObservablesReducerTest 41: [ RUN ] ObservablesReducerTest.CanMoveAssign 41: [ OK ] ObservablesReducerTest.CanMoveAssign (0 ms) 41: [ RUN ] ObservablesReducerTest.CanMoveConstruct 41: [ OK ] ObservablesReducerTest.CanMoveConstruct (0 ms) 41: [ RUN ] ObservablesReducerTest.CanBuildAndUseWithNoSubscribers 41: [ OK ] ObservablesReducerTest.CanBuildAndUseWithNoSubscribers (0 ms) 41: [ RUN ] ObservablesReducerTest.CanBuildAndUseWithOneSubscriber 41: [ OK ] ObservablesReducerTest.CanBuildAndUseWithOneSubscriber (0 ms) 41: [----------] 4 tests from ObservablesReducerTest (0 ms total) 41: 41: [----------] 2 tests from CheckpointDataTest 41: [ RUN ] CheckpointDataTest.SingleDataTest 41: [ OK ] CheckpointDataTest.SingleDataTest (105 ms) 41: [ RUN ] CheckpointDataTest.MultiDataTest 41: [ OK ] CheckpointDataTest.MultiDataTest (50 ms) 41: [----------] 2 tests from CheckpointDataTest (156 ms total) 41: 41: [----------] 7 tests from ForceBuffers 41: [ RUN ] ForceBuffers.ConstructsUnpinned 41: [ OK ] ForceBuffers.ConstructsUnpinned (0 ms) 41: [ RUN ] ForceBuffers.ConstructsPinned 41: [ OK ] ForceBuffers.ConstructsPinned (0 ms) 41: [ RUN ] ForceBuffers.ConstructsEmpty 41: [ OK ] ForceBuffers.ConstructsEmpty (0 ms) 41: [ RUN ] ForceBuffers.ResizeWorks 41: [ OK ] ForceBuffers.ResizeWorks (0 ms) 41: [ RUN ] ForceBuffers.PaddingWorks 41: [ OK ] ForceBuffers.PaddingWorks (0 ms) 41: [ RUN ] ForceBuffers.CopyWorks 41: [ OK ] ForceBuffers.CopyWorks (0 ms) 41: [ RUN ] ForceBuffers.CopyDoesNotPin 41: [ OK ] ForceBuffers.CopyDoesNotPin (0 ms) 41: [----------] 7 tests from ForceBuffers (0 ms total) 41: 41: [----------] 5 tests from MultipleTimeStepping 41: [ RUN ] MultipleTimeStepping.ChecksNumLevels 41: [ OK ] MultipleTimeStepping.ChecksNumLevels (0 ms) 41: [ RUN ] MultipleTimeStepping.SelectsForceGroups 41: [ OK ] MultipleTimeStepping.SelectsForceGroups (0 ms) 41: [ RUN ] MultipleTimeStepping.ChecksStepFactor 41: [ OK ] MultipleTimeStepping.ChecksStepFactor (0 ms) 41: [ RUN ] MultipleTimeStepping.ChecksPmeIsAtLastLevel 41: [ OK ] MultipleTimeStepping.ChecksPmeIsAtLastLevel (0 ms) 41: [ RUN ] MultipleTimeStepping.ChecksIntegrator 41: [ OK ] MultipleTimeStepping.ChecksIntegrator (0 ms) 41: [----------] 5 tests from MultipleTimeStepping (0 ms total) 41: 41: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks1 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks1 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks2 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks3 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers1numRanks1 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers1numRanks1 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers1numRanks2 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers1numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers1numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers1numRanks3 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers2numRanks1 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers2numRanks1 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers2numRanks2 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers2numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers2numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers2numRanks3 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers3numRanks1 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers3numRanks1 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers3numRanks2 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers3numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers3numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers3numRanks3 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers0numRanks1 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers0numRanks1 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers0numRanks2 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers0numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers0numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers0numRanks3 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers1numRanks1 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers1numRanks1 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers1numRanks2 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers1numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers1numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers1numRanks3 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers2numRanks1 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers2numRanks1 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers2numRanks2 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers2numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers2numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers2numRanks3 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers3numRanks1 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers3numRanks1 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers3numRanks2 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers3numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers3numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers3numRanks3 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers0numRanks1 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers0numRanks1 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers0numRanks2 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers0numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers0numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers0numRanks3 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers1numRanks1 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers1numRanks1 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers1numRanks2 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers1numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers1numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers1numRanks3 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers2numRanks1 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers2numRanks1 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers2numRanks2 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers2numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers2numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers2numRanks3 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks1 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks1 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks2 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks3 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers0numRanks1 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers0numRanks1 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers0numRanks2 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers0numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers0numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers0numRanks3 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers1numRanks1 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers1numRanks1 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers1numRanks2 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers1numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers1numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers1numRanks3 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks1 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks1 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks2 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks3 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers3numRanks1 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers3numRanks1 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers3numRanks2 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers3numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers3numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers3numRanks3 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers0numRanks1 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers0numRanks1 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers0numRanks2 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers0numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers0numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers0numRanks3 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers1numRanks1 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers1numRanks1 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers1numRanks2 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers1numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers1numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers1numRanks3 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers2numRanks1 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers2numRanks1 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers2numRanks2 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers2numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers2numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers2numRanks3 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks1 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks1 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) 41: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (1 ms total) 41: 41: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 41: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 41: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/0 (0 ms) 41: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/1 41: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/1 (0 ms) 41: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/2 41: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/2 (0 ms) 41: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/3 41: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/3 (0 ms) 41: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/4 41: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/4 (0 ms) 41: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/5 41: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/5 (0 ms) 41: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/6 41: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/6 (0 ms) 41: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/7 41: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/7 (0 ms) 41: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/8 41: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/8 (0 ms) 41: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/9 41: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/9 (0 ms) 41: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/10 41: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/10 (0 ms) 41: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/11 41: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/11 (0 ms) 41: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/12 41: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/12 (0 ms) 41: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/13 41: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/13 (0 ms) 41: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/14 41: [ OK ] ChecksStepInterval/MtsIntervalTest.Works/14 (0 ms) 41: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 41: 41: [----------] Global test environment tear-down 41: [==========] 97 tests from 7 test suites ran. (158 ms total) 41: [ PASSED ] 97 tests. 41/96 Test #41: MdtypesUnitTest .............................. Passed 0.46 sec test 42 Start 42: OnlineHelpUnitTests 42: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/onlinehelp-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/OnlineHelpUnitTests.xml" 42: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests 42: Test timeout computed to be: 30 42: [==========] Running 22 tests from 4 test suites. 42: [----------] Global test environment set-up. 42: [----------] 6 tests from TextTableFormatterTest 42: [ RUN ] TextTableFormatterTest.HandlesBasicCase 42: [ OK ] TextTableFormatterTest.HandlesBasicCase (0 ms) 42: [ RUN ] TextTableFormatterTest.HandlesEmptyColumnTitles 42: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (0 ms) 42: [ RUN ] TextTableFormatterTest.HandlesIndentation 42: [ OK ] TextTableFormatterTest.HandlesIndentation (0 ms) 42: [ RUN ] TextTableFormatterTest.HandlesOverflowingLines 42: [ OK ] TextTableFormatterTest.HandlesOverflowingLines (0 ms) 42: [ RUN ] TextTableFormatterTest.HandlesLastColumnFolding 42: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 42: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns 42: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) 42: [----------] 6 tests from TextTableFormatterTest (0 ms total) 42: 42: [----------] 3 tests from HelpManagerTest 42: [ RUN ] HelpManagerTest.HandlesRootTopic 42: [ OK ] HelpManagerTest.HandlesRootTopic (0 ms) 42: [ RUN ] HelpManagerTest.HandlesSubTopics 42: [ OK ] HelpManagerTest.HandlesSubTopics (0 ms) 42: [ RUN ] HelpManagerTest.HandlesInvalidTopics 42: [ OK ] HelpManagerTest.HandlesInvalidTopics (0 ms) 42: [----------] 3 tests from HelpManagerTest (0 ms total) 42: 42: [----------] 2 tests from HelpTopicFormattingTest 42: [ RUN ] HelpTopicFormattingTest.FormatsSimpleTopic 42: [ OK ] HelpTopicFormattingTest.FormatsSimpleTopic (0 ms) 42: [ RUN ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics 42: [ OK ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics (0 ms) 42: [----------] 2 tests from HelpTopicFormattingTest (0 ms total) 42: 42: [----------] 11 tests from HelpWriterContextTest 42: [ RUN ] HelpWriterContextTest.FormatsParagraphs 42: [ OK ] HelpWriterContextTest.FormatsParagraphs (0 ms) 42: [ RUN ] HelpWriterContextTest.FormatsRstStyleParagraphs 42: [ OK ] HelpWriterContextTest.FormatsRstStyleParagraphs (0 ms) 42: [ RUN ] HelpWriterContextTest.CleansUpExtraWhitespace 42: [ OK ] HelpWriterContextTest.CleansUpExtraWhitespace (0 ms) 42: [ RUN ] HelpWriterContextTest.FormatsLiteralText 42: [ OK ] HelpWriterContextTest.FormatsLiteralText (0 ms) 42: [ RUN ] HelpWriterContextTest.FormatsLiteralTextAtBeginning 42: [ OK ] HelpWriterContextTest.FormatsLiteralTextAtBeginning (0 ms) 42: [ RUN ] HelpWriterContextTest.FormatsLiteralTextWithIndentation 42: [ OK ] HelpWriterContextTest.FormatsLiteralTextWithIndentation (0 ms) 42: [ RUN ] HelpWriterContextTest.FormatsBulletList 42: [ OK ] HelpWriterContextTest.FormatsBulletList (0 ms) 42: [ RUN ] HelpWriterContextTest.FormatsEnumeratedList 42: [ OK ] HelpWriterContextTest.FormatsEnumeratedList (0 ms) 42: [ RUN ] HelpWriterContextTest.FormatsSimpleTable 42: [ OK ] HelpWriterContextTest.FormatsSimpleTable (0 ms) 42: [ RUN ] HelpWriterContextTest.FormatsGridTable 42: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 42: [ RUN ] HelpWriterContextTest.FormatsTitles 42: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) 42: [----------] 11 tests from HelpWriterContextTest (1 ms total) 42: 42: [----------] Global test environment tear-down 42: [==========] 22 tests from 4 test suites ran. (2 ms total) 42: [ PASSED ] 22 tests. 42/96 Test #42: OnlineHelpUnitTests .......................... Passed 0.30 sec test 43 Start 43: OptionsUnitTests 43: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/options-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/OptionsUnitTests.xml" 43: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests 43: Test timeout computed to be: 30 43: [==========] Running 112 tests from 18 test suites. 43: [----------] Global test environment set-up. 43: [----------] 5 tests from AbstractOptionStorageTest 43: [ RUN ] AbstractOptionStorageTest.HandlesSetInFinish 43: [ OK ] AbstractOptionStorageTest.HandlesSetInFinish (0 ms) 43: [ RUN ] AbstractOptionStorageTest.HandlesValueRemoval 43: [ OK ] AbstractOptionStorageTest.HandlesValueRemoval (0 ms) 43: [ RUN ] AbstractOptionStorageTest.HandlesValueAddition 43: [ OK ] AbstractOptionStorageTest.HandlesValueAddition (0 ms) 43: [ RUN ] AbstractOptionStorageTest.HandlesTooManyValueAddition 43: [ OK ] AbstractOptionStorageTest.HandlesTooManyValueAddition (0 ms) 43: [ RUN ] AbstractOptionStorageTest.AllowsEmptyValues 43: [ OK ] AbstractOptionStorageTest.AllowsEmptyValues (0 ms) 43: [----------] 5 tests from AbstractOptionStorageTest (0 ms total) 43: 43: [----------] 10 tests from FileNameOptionTest 43: [ RUN ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension 43: [ OK ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension (0 ms) 43: [ RUN ] FileNameOptionTest.HandlesRequiredOptionWithoutValue 43: [ OK ] FileNameOptionTest.HandlesRequiredOptionWithoutValue (0 ms) 43: [ RUN ] FileNameOptionTest.HandlesOptionalUnsetOption 43: [ OK ] FileNameOptionTest.HandlesOptionalUnsetOption (0 ms) 43: [ RUN ] FileNameOptionTest.HandlesOptionalDefaultValueWithoutExtension 43: [ OK ] FileNameOptionTest.HandlesOptionalDefaultValueWithoutExtension (0 ms) 43: [ RUN ] FileNameOptionTest.HandlesRequiredCustomDefaultExtension 43: [ OK ] FileNameOptionTest.HandlesRequiredCustomDefaultExtension (0 ms) 43: [ RUN ] FileNameOptionTest.HandlesOptionalCustomDefaultExtension 43: [ OK ] FileNameOptionTest.HandlesOptionalCustomDefaultExtension (0 ms) 43: [ RUN ] FileNameOptionTest.GivesErrorOnUnknownFileSuffix 43: [ OK ] FileNameOptionTest.GivesErrorOnUnknownFileSuffix (0 ms) 43: [ RUN ] FileNameOptionTest.GivesErrorOnInvalidFileSuffix 43: [ OK ] FileNameOptionTest.GivesErrorOnInvalidFileSuffix (0 ms) 43: [ RUN ] FileNameOptionTest.HandlesRequiredCsvValueWithoutExtension 43: [ OK ] FileNameOptionTest.HandlesRequiredCsvValueWithoutExtension (0 ms) 43: [ RUN ] FileNameOptionTest.HandlesRequiredCsvOptionWithoutValue 43: [ OK ] FileNameOptionTest.HandlesRequiredCsvOptionWithoutValue (0 ms) 43: [----------] 10 tests from FileNameOptionTest (0 ms total) 43: 43: [----------] 16 tests from FileNameOptionManagerTest 43: [ RUN ] FileNameOptionManagerTest.AddsMissingExtension 43: [ OK ] FileNameOptionManagerTest.AddsMissingExtension (0 ms) 43: [ RUN ] FileNameOptionManagerTest.AddsMissingCustomDefaultExtension 43: [ OK ] FileNameOptionManagerTest.AddsMissingCustomDefaultExtension (0 ms) 43: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingInputFile 43: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingInputFile (0 ms) 43: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingGenericInputFile 43: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingGenericInputFile (0 ms) 43: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingDefaultInputFile 43: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingDefaultInputFile (0 ms) 43: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingRequiredInputFile 43: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingRequiredInputFile (0 ms) 43: [ RUN ] FileNameOptionManagerTest.AcceptsMissingInputFileIfSpecified 43: [ OK ] FileNameOptionManagerTest.AcceptsMissingInputFileIfSpecified (0 ms) 43: [ RUN ] FileNameOptionManagerTest.AcceptsMissingDefaultInputFileIfSpecified 43: [ OK ] FileNameOptionManagerTest.AcceptsMissingDefaultInputFileIfSpecified (0 ms) 43: [ RUN ] FileNameOptionManagerTest.AcceptsMissingRequiredInputFileIfSpecified 43: [ OK ] FileNameOptionManagerTest.AcceptsMissingRequiredInputFileIfSpecified (0 ms) 43: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionBasedOnExistingFile 43: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionBasedOnExistingFile (0 ms) 43: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredDefaultNameBasedOnExistingFile 43: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredDefaultNameBasedOnExistingFile (0 ms) 43: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalDefaultNameBasedOnExistingFile 43: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalDefaultNameBasedOnExistingFile (0 ms) 43: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredFromDefaultNameOptionBasedOnExistingFile 43: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredFromDefaultNameOptionBasedOnExistingFile (0 ms) 43: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalFromDefaultNameOptionBasedOnExistingFile 43: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalFromDefaultNameOptionBasedOnExistingFile (0 ms) 43: [ RUN ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking 43: [ OK ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking (0 ms) 43: [ RUN ] FileNameOptionManagerTest.AcceptsCompressedInputFile 43: [ OK ] FileNameOptionManagerTest.AcceptsCompressedInputFile (0 ms) 43: [----------] 16 tests from FileNameOptionManagerTest (0 ms total) 43: 43: [----------] 1 test from OptionsTest 43: [ RUN ] OptionsTest.FailsOnNonsafeStorage 43: [ OK ] OptionsTest.FailsOnNonsafeStorage (0 ms) 43: [----------] 1 test from OptionsTest (0 ms total) 43: 43: [----------] 9 tests from OptionsAssignerTest 43: [ RUN ] OptionsAssignerTest.HandlesMissingRequiredParameter 43: [ OK ] OptionsAssignerTest.HandlesMissingRequiredParameter (0 ms) 43: [ RUN ] OptionsAssignerTest.HandlesRequiredParameterWithDefaultValue 43: [ OK ] OptionsAssignerTest.HandlesRequiredParameterWithDefaultValue (0 ms) 43: [ RUN ] OptionsAssignerTest.HandlesInvalidMultipleParameter 43: [ OK ] OptionsAssignerTest.HandlesInvalidMultipleParameter (0 ms) 43: [ RUN ] OptionsAssignerTest.HandlesMultipleParameter 43: [ OK ] OptionsAssignerTest.HandlesMultipleParameter (0 ms) 43: [ RUN ] OptionsAssignerTest.HandlesMissingValue 43: [ OK ] OptionsAssignerTest.HandlesMissingValue (0 ms) 43: [ RUN ] OptionsAssignerTest.HandlesExtraValue 43: [ OK ] OptionsAssignerTest.HandlesExtraValue (0 ms) 43: [ RUN ] OptionsAssignerTest.HandlesGroups 43: [ OK ] OptionsAssignerTest.HandlesGroups (0 ms) 43: [ RUN ] OptionsAssignerTest.HandlesSections 43: [ OK ] OptionsAssignerTest.HandlesSections (0 ms) 43: [ RUN ] OptionsAssignerTest.HandlesMultipleSources 43: [ OK ] OptionsAssignerTest.HandlesMultipleSources (0 ms) 43: [----------] 9 tests from OptionsAssignerTest (0 ms total) 43: 43: [----------] 4 tests from OptionsAssignerBooleanTest 43: [ RUN ] OptionsAssignerBooleanTest.StoresYesValue 43: [ OK ] OptionsAssignerBooleanTest.StoresYesValue (0 ms) 43: [ RUN ] OptionsAssignerBooleanTest.SetsBooleanWithoutExplicitValue 43: [ OK ] OptionsAssignerBooleanTest.SetsBooleanWithoutExplicitValue (0 ms) 43: [ RUN ] OptionsAssignerBooleanTest.ClearsBooleanWithPrefixNo 43: [ OK ] OptionsAssignerBooleanTest.ClearsBooleanWithPrefixNo (0 ms) 43: [ RUN ] OptionsAssignerBooleanTest.HandlesBooleanWithPrefixAndValue 43: [ OK ] OptionsAssignerBooleanTest.HandlesBooleanWithPrefixAndValue (0 ms) 43: [----------] 4 tests from OptionsAssignerBooleanTest (0 ms total) 43: 43: [----------] 13 tests from OptionsAssignerIntegerTest 43: [ RUN ] OptionsAssignerIntegerTest.StoresSingleValue 43: [ OK ] OptionsAssignerIntegerTest.StoresSingleValue (0 ms) 43: [ RUN ] OptionsAssignerIntegerTest.HandlesEmptyValue 43: [ OK ] OptionsAssignerIntegerTest.HandlesEmptyValue (0 ms) 43: [ RUN ] OptionsAssignerIntegerTest.HandlesInvalidValue 43: [ OK ] OptionsAssignerIntegerTest.HandlesInvalidValue (0 ms) 43: [ RUN ] OptionsAssignerIntegerTest.HandlesOverflow 43: [ OK ] OptionsAssignerIntegerTest.HandlesOverflow (0 ms) 43: [ RUN ] OptionsAssignerIntegerTest.StoresDefaultValue 43: [ OK ] OptionsAssignerIntegerTest.StoresDefaultValue (0 ms) 43: [ RUN ] OptionsAssignerIntegerTest.StoresDefaultValueIfSet 43: [ OK ] OptionsAssignerIntegerTest.StoresDefaultValueIfSet (0 ms) 43: [ RUN ] OptionsAssignerIntegerTest.HandlesDefaultValueIfSetWhenNotSet 43: [ OK ] OptionsAssignerIntegerTest.HandlesDefaultValueIfSetWhenNotSet (0 ms) 43: [ RUN ] OptionsAssignerIntegerTest.HandlesBothDefaultValues 43: [ OK ] OptionsAssignerIntegerTest.HandlesBothDefaultValues (0 ms) 43: [ RUN ] OptionsAssignerIntegerTest.StoresToVector 43: [ OK ] OptionsAssignerIntegerTest.StoresToVector (0 ms) 43: [ RUN ] OptionsAssignerIntegerTest.HandlesVectors 43: [ OK ] OptionsAssignerIntegerTest.HandlesVectors (0 ms) 43: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorFromSingleValue 43: [ OK ] OptionsAssignerIntegerTest.HandlesVectorFromSingleValue (0 ms) 43: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValue 43: [ OK ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValue (0 ms) 43: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValueWithInvalidAssignment 43: [ OK ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValueWithInvalidAssignment (0 ms) 43: [----------] 13 tests from OptionsAssignerIntegerTest (0 ms total) 43: 43: [----------] 5 tests from OptionsAssignerDoubleTest 43: [ RUN ] OptionsAssignerDoubleTest.StoresSingleValue 43: [ OK ] OptionsAssignerDoubleTest.StoresSingleValue (0 ms) 43: [ RUN ] OptionsAssignerDoubleTest.StoresValueFromFloat 43: [ OK ] OptionsAssignerDoubleTest.StoresValueFromFloat (0 ms) 43: [ RUN ] OptionsAssignerDoubleTest.HandlesEmptyValue 43: [ OK ] OptionsAssignerDoubleTest.HandlesEmptyValue (0 ms) 43: [ RUN ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue 43: [ OK ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue (0 ms) 43: [ RUN ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue 43: [ OK ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue (0 ms) 43: [----------] 5 tests from OptionsAssignerDoubleTest (0 ms total) 43: 43: [----------] 9 tests from OptionsAssignerStringTest 43: [ RUN ] OptionsAssignerStringTest.StoresSingleValue 43: [ OK ] OptionsAssignerStringTest.StoresSingleValue (0 ms) 43: [ RUN ] OptionsAssignerStringTest.HandlesEnumValue 43: [ OK ] OptionsAssignerStringTest.HandlesEnumValue (0 ms) 43: [ RUN ] OptionsAssignerStringTest.HandlesEnumValueFromNullTerminatedArray 43: [ OK ] OptionsAssignerStringTest.HandlesEnumValueFromNullTerminatedArray (0 ms) 43: [ RUN ] OptionsAssignerStringTest.HandlesIncorrectEnumValue 43: [ OK ] OptionsAssignerStringTest.HandlesIncorrectEnumValue (0 ms) 43: [ RUN ] OptionsAssignerStringTest.CompletesEnumValue 43: [ OK ] OptionsAssignerStringTest.CompletesEnumValue (0 ms) 43: [ RUN ] OptionsAssignerStringTest.HandlesEnumWithNoValue 43: [ OK ] OptionsAssignerStringTest.HandlesEnumWithNoValue (0 ms) 43: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValue 43: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValue (0 ms) 43: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVariable 43: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVariable (0 ms) 43: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVector 43: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVector (0 ms) 43: [----------] 9 tests from OptionsAssignerStringTest (0 ms total) 43: 43: [----------] 6 tests from OptionsAssignerEnumTest 43: [ RUN ] OptionsAssignerEnumTest.StoresSingleValue 43: [ OK ] OptionsAssignerEnumTest.StoresSingleValue (0 ms) 43: [ RUN ] OptionsAssignerEnumTest.StoresVectorValues 43: [ OK ] OptionsAssignerEnumTest.StoresVectorValues (0 ms) 43: [ RUN ] OptionsAssignerEnumTest.HandlesInitialValueOutOfRange 43: [ OK ] OptionsAssignerEnumTest.HandlesInitialValueOutOfRange (0 ms) 43: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValue 43: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValue (0 ms) 43: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVariable 43: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVariable (0 ms) 43: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVector 43: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVector (0 ms) 43: [----------] 6 tests from OptionsAssignerEnumTest (0 ms total) 43: 43: [----------] 8 tests from RepeatingOptionSectionTest 43: [ RUN ] RepeatingOptionSectionTest.HandlesNoInstance 43: [ OK ] RepeatingOptionSectionTest.HandlesNoInstance (0 ms) 43: [ RUN ] RepeatingOptionSectionTest.HandlesNoInstanceWithRequiredOption 43: [ OK ] RepeatingOptionSectionTest.HandlesNoInstanceWithRequiredOption (0 ms) 43: [ RUN ] RepeatingOptionSectionTest.HandlesSingleInstance 43: [ OK ] RepeatingOptionSectionTest.HandlesSingleInstance (0 ms) 43: [ RUN ] RepeatingOptionSectionTest.HandlesDefaultValue 43: [ OK ] RepeatingOptionSectionTest.HandlesDefaultValue (0 ms) 43: [ RUN ] RepeatingOptionSectionTest.HandlesTwoInstances 43: [ OK ] RepeatingOptionSectionTest.HandlesTwoInstances (0 ms) 43: [ RUN ] RepeatingOptionSectionTest.HandlesUnsetOptionWithImplicitDefault 43: [ OK ] RepeatingOptionSectionTest.HandlesUnsetOptionWithImplicitDefault (0 ms) 43: [ RUN ] RepeatingOptionSectionTest.HandlesUnsetOptionWithExplicitDefault 43: [ OK ] RepeatingOptionSectionTest.HandlesUnsetOptionWithExplicitDefault (0 ms) 43: [ RUN ] RepeatingOptionSectionTest.HandlesNestedSections 43: [ OK ] RepeatingOptionSectionTest.HandlesNestedSections (0 ms) 43: [----------] 8 tests from RepeatingOptionSectionTest (0 ms total) 43: 43: [----------] 1 test from TimeUnitManagerTest 43: [ RUN ] TimeUnitManagerTest.BasicOperations 43: [ OK ] TimeUnitManagerTest.BasicOperations (0 ms) 43: [----------] 1 test from TimeUnitManagerTest (0 ms total) 43: 43: [----------] 4 tests from TimeUnitBehaviorTest 43: [ RUN ] TimeUnitBehaviorTest.ScalesAssignedOptionValue 43: [ OK ] TimeUnitBehaviorTest.ScalesAssignedOptionValue (0 ms) 43: [ RUN ] TimeUnitBehaviorTest.DoesNotScaleDefaultValues 43: [ OK ] TimeUnitBehaviorTest.DoesNotScaleDefaultValues (0 ms) 43: [ RUN ] TimeUnitBehaviorTest.ScalesUserInputWithMultipleSources 43: [ OK ] TimeUnitBehaviorTest.ScalesUserInputWithMultipleSources (0 ms) 43: [ RUN ] TimeUnitBehaviorTest.TimeUnitOptionWorks 43: [ OK ] TimeUnitBehaviorTest.TimeUnitOptionWorks (0 ms) 43: [----------] 4 tests from TimeUnitBehaviorTest (0 ms total) 43: 43: [----------] 2 tests from TreeValueSupportAssignTest 43: [ RUN ] TreeValueSupportAssignTest.AssignsFromTree 43: [ OK ] TreeValueSupportAssignTest.AssignsFromTree (0 ms) 43: [ RUN ] TreeValueSupportAssignTest.AssignsFromTreeWithArrays 43: [ OK ] TreeValueSupportAssignTest.AssignsFromTreeWithArrays (0 ms) 43: [----------] 2 tests from TreeValueSupportAssignTest (0 ms total) 43: 43: [----------] 1 test from TreeValueSupportAssignErrorTest 43: [ RUN ] TreeValueSupportAssignErrorTest.HandlesInvalidValue 43: [ OK ] TreeValueSupportAssignErrorTest.HandlesInvalidValue (0 ms) 43: [----------] 1 test from TreeValueSupportAssignErrorTest (0 ms total) 43: 43: [----------] 5 tests from TreeValueSupportCheckTest 43: [ RUN ] TreeValueSupportCheckTest.HandlesEmpty 43: [ OK ] TreeValueSupportCheckTest.HandlesEmpty (0 ms) 43: [ RUN ] TreeValueSupportCheckTest.HandlesMatchingTree 43: [ OK ] TreeValueSupportCheckTest.HandlesMatchingTree (0 ms) 43: [ RUN ] TreeValueSupportCheckTest.HandlesSmallerTree1 43: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree1 (0 ms) 43: [ RUN ] TreeValueSupportCheckTest.HandlesSmallerTree2 43: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree2 (0 ms) 43: [ RUN ] TreeValueSupportCheckTest.DetectsExtraValue 43: [ OK ] TreeValueSupportCheckTest.DetectsExtraValue (0 ms) 43: [----------] 5 tests from TreeValueSupportCheckTest (0 ms total) 43: 43: [----------] 6 tests from TreeValueSupportAdjustTest 43: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultValues 43: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (0 ms) 43: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultVectorValues 43: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (0 ms) 43: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultObjectValues 43: [ OK ] TreeValueSupportAdjustTest.FillsDefaultObjectValues (0 ms) 43: [ RUN ] TreeValueSupportAdjustTest.NormalizesValues 43: [ OK ] TreeValueSupportAdjustTest.NormalizesValues (0 ms) 43: [ RUN ] TreeValueSupportAdjustTest.MergesDefaultValues 43: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms) 43: [ RUN ] TreeValueSupportAdjustTest.OrdersValues 43: [ OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms) 43: [----------] 6 tests from TreeValueSupportAdjustTest (0 ms total) 43: 43: [----------] 7 tests from TreeValueSupportTest 43: [ RUN ] TreeValueSupportTest.SupportsBooleanOption 43: [ OK ] TreeValueSupportTest.SupportsBooleanOption (0 ms) 43: [ RUN ] TreeValueSupportTest.SupportsIntegerOption 43: [ OK ] TreeValueSupportTest.SupportsIntegerOption (0 ms) 43: [ RUN ] TreeValueSupportTest.SupportsInt64Option 43: [ OK ] TreeValueSupportTest.SupportsInt64Option (0 ms) 43: [ RUN ] TreeValueSupportTest.SupportsStringOption 43: [ OK ] TreeValueSupportTest.SupportsStringOption (0 ms) 43: [ RUN ] TreeValueSupportTest.SupportsFloatOption 43: [ OK ] TreeValueSupportTest.SupportsFloatOption (0 ms) 43: [ RUN ] TreeValueSupportTest.SupportsDoubleOption 43: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 43: [ RUN ] TreeValueSupportTest.SupportsEnumOption 43: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) 43: [----------] 7 tests from TreeValueSupportTest (0 ms total) 43: 43: [----------] Global test environment tear-down 43: [==========] 112 tests from 18 test suites ran. (4 ms total) 43: [ PASSED ] 112 tests. 43/96 Test #43: OptionsUnitTests ............................. Passed 0.30 sec test 44 Start 44: PbcutilUnitTest 44: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/pbcutil-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/PbcutilUnitTest.xml" 44: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests 44: Test timeout computed to be: 30 44: [==========] Running 37 tests from 5 test suites. 44: [----------] Global test environment set-up. 44: [----------] 1 test from ShiftTest 44: [ RUN ] ShiftTest.CoordinateShiftWorks 44: [ OK ] ShiftTest.CoordinateShiftWorks (0 ms) 44: [----------] 1 test from ShiftTest (0 ms total) 44: 44: [----------] 2 tests from MShift 44: [ RUN ] MShift.shiftsAndUnshifts 44: [ OK ] MShift.shiftsAndUnshifts (0 ms) 44: [ RUN ] MShift.shiftsAndUnshiftsSelf 44: [ OK ] MShift.shiftsAndUnshiftsSelf (0 ms) 44: [----------] 2 tests from MShift (0 ms total) 44: 44: [----------] 5 tests from PbcTest 44: [ RUN ] PbcTest.CalcShiftsWorks 44: [ OK ] PbcTest.CalcShiftsWorks (0 ms) 44: [ RUN ] PbcTest.PutAtomsInCubicBoxAlreadyInBox 44: [ OK ] PbcTest.PutAtomsInCubicBoxAlreadyInBox (0 ms) 44: [ RUN ] PbcTest.PutAtomsInCubicBoxFromOutsideBox 44: [ OK ] PbcTest.PutAtomsInCubicBoxFromOutsideBox (0 ms) 44: [ RUN ] PbcTest.PutAtomsInTriclinicBoxFromOutsideBox 44: [ OK ] PbcTest.PutAtomsInTriclinicBoxFromOutsideBox (0 ms) 44: [ RUN ] PbcTest.PutAtomsInBoxHandlesInf 44: [ OK ] PbcTest.PutAtomsInBoxHandlesInf (0 ms) 44: [----------] 5 tests from PbcTest (0 ms total) 44: 44: [----------] 2 tests from PbcEnumsTest 44: [ RUN ] PbcEnumsTest.CenteringTypeNamesAreCorrect 44: [ OK ] PbcEnumsTest.CenteringTypeNamesAreCorrect (0 ms) 44: [ RUN ] PbcEnumsTest.UnitCellTypeNamesAreCorrect 44: [ OK ] PbcEnumsTest.UnitCellTypeNamesAreCorrect (0 ms) 44: [----------] 2 tests from PbcEnumsTest (0 ms total) 44: 44: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/4 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/4 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/10 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/10 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/11 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/11 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/15 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/15 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/23 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/23 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/24 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/24 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) 44: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (6 ms total) 44: 44: [----------] Global test environment tear-down 44: [==========] 37 tests from 5 test suites ran. (7 ms total) 44: [ PASSED ] 37 tests. 44/96 Test #44: PbcutilUnitTest .............................. Passed 0.30 sec test 45 Start 45: RandomUnitTests 45: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/random-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/RandomUnitTests.xml" 45: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests 45: Test timeout computed to be: 30 45: [==========] Running 44 tests from 10 test suites. 45: [----------] Global test environment set-up. 45: [----------] 4 tests from ExponentialDistributionTest 45: [ RUN ] ExponentialDistributionTest.Output 45: [ OK ] ExponentialDistributionTest.Output (0 ms) 45: [ RUN ] ExponentialDistributionTest.Logical 45: [ OK ] ExponentialDistributionTest.Logical (0 ms) 45: [ RUN ] ExponentialDistributionTest.Reset 45: [ OK ] ExponentialDistributionTest.Reset (0 ms) 45: [ RUN ] ExponentialDistributionTest.AltParam 45: [ OK ] ExponentialDistributionTest.AltParam (0 ms) 45: [----------] 4 tests from ExponentialDistributionTest (0 ms total) 45: 45: [----------] 4 tests from GammaDistributionTest 45: [ RUN ] GammaDistributionTest.Output 45: [ OK ] GammaDistributionTest.Output (0 ms) 45: [ RUN ] GammaDistributionTest.Logical 45: [ OK ] GammaDistributionTest.Logical (0 ms) 45: [ RUN ] GammaDistributionTest.Reset 45: [ OK ] GammaDistributionTest.Reset (0 ms) 45: [ RUN ] GammaDistributionTest.AltParam 45: [ OK ] GammaDistributionTest.AltParam (0 ms) 45: [----------] 4 tests from GammaDistributionTest (0 ms total) 45: 45: [----------] 4 tests from NormalDistributionTest 45: [ RUN ] NormalDistributionTest.Output 45: [ OK ] NormalDistributionTest.Output (0 ms) 45: [ RUN ] NormalDistributionTest.Logical 45: [ OK ] NormalDistributionTest.Logical (0 ms) 45: [ RUN ] NormalDistributionTest.Reset 45: [ OK ] NormalDistributionTest.Reset (0 ms) 45: [ RUN ] NormalDistributionTest.AltParam 45: [ OK ] NormalDistributionTest.AltParam (0 ms) 45: [----------] 4 tests from NormalDistributionTest (0 ms total) 45: 45: [----------] 1 test from SeedTest 45: [ RUN ] SeedTest.makeRandomSeed 45: [ OK ] SeedTest.makeRandomSeed (0 ms) 45: [----------] 1 test from SeedTest (0 ms total) 45: 45: [----------] 6 tests from TabulatedNormalDistributionTest 45: [ RUN ] TabulatedNormalDistributionTest.Output14 45: [ OK ] TabulatedNormalDistributionTest.Output14 (0 ms) 45: [ RUN ] TabulatedNormalDistributionTest.Output16 45: [ OK ] TabulatedNormalDistributionTest.Output16 (0 ms) 45: [ RUN ] TabulatedNormalDistributionTest.OutputDouble14 45: [ OK ] TabulatedNormalDistributionTest.OutputDouble14 (0 ms) 45: [ RUN ] TabulatedNormalDistributionTest.Logical 45: [ OK ] TabulatedNormalDistributionTest.Logical (0 ms) 45: [ RUN ] TabulatedNormalDistributionTest.Reset 45: [ OK ] TabulatedNormalDistributionTest.Reset (0 ms) 45: [ RUN ] TabulatedNormalDistributionTest.AltParam 45: [ OK ] TabulatedNormalDistributionTest.AltParam (0 ms) 45: [----------] 6 tests from TabulatedNormalDistributionTest (0 ms total) 45: 45: [----------] 1 test from TabulatedNormalDistributionTableTest 45: [ RUN ] TabulatedNormalDistributionTableTest.HasValidProperties 45: [ OK ] TabulatedNormalDistributionTableTest.HasValidProperties (0 ms) 45: [----------] 1 test from TabulatedNormalDistributionTableTest (0 ms total) 45: 45: [----------] 6 tests from ThreeFry2x64Test 45: [ RUN ] ThreeFry2x64Test.Logical 45: [ OK ] ThreeFry2x64Test.Logical (0 ms) 45: [ RUN ] ThreeFry2x64Test.InternalCounterSequence 45: [ OK ] ThreeFry2x64Test.InternalCounterSequence (0 ms) 45: [ RUN ] ThreeFry2x64Test.Reseed 45: [ OK ] ThreeFry2x64Test.Reseed (0 ms) 45: [ RUN ] ThreeFry2x64Test.Discard 45: [ OK ] ThreeFry2x64Test.Discard (0 ms) 45: [ RUN ] ThreeFry2x64Test.InvalidCounter 45: [ OK ] ThreeFry2x64Test.InvalidCounter (0 ms) 45: [ RUN ] ThreeFry2x64Test.ExhaustInternalCounter 45: [ OK ] ThreeFry2x64Test.ExhaustInternalCounter (0 ms) 45: [----------] 6 tests from ThreeFry2x64Test (0 ms total) 45: 45: [----------] 4 tests from UniformIntDistributionTest 45: [ RUN ] UniformIntDistributionTest.Output 45: [ OK ] UniformIntDistributionTest.Output (0 ms) 45: [ RUN ] UniformIntDistributionTest.Logical 45: [ OK ] UniformIntDistributionTest.Logical (0 ms) 45: [ RUN ] UniformIntDistributionTest.Reset 45: [ OK ] UniformIntDistributionTest.Reset (0 ms) 45: [ RUN ] UniformIntDistributionTest.AltParam 45: [ OK ] UniformIntDistributionTest.AltParam (0 ms) 45: [----------] 4 tests from UniformIntDistributionTest (0 ms total) 45: 45: [----------] 5 tests from UniformRealDistributionTest 45: [ RUN ] UniformRealDistributionTest.GenerateCanonical 45: [ OK ] UniformRealDistributionTest.GenerateCanonical (0 ms) 45: [ RUN ] UniformRealDistributionTest.Output 45: [ OK ] UniformRealDistributionTest.Output (0 ms) 45: [ RUN ] UniformRealDistributionTest.Logical 45: [ OK ] UniformRealDistributionTest.Logical (0 ms) 45: [ RUN ] UniformRealDistributionTest.Reset 45: [ OK ] UniformRealDistributionTest.Reset (0 ms) 45: [ RUN ] UniformRealDistributionTest.AltParam 45: [ OK ] UniformRealDistributionTest.AltParam (0 ms) 45: [----------] 5 tests from UniformRealDistributionTest (0 ms total) 45: 45: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test 45: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/0 45: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/0 (0 ms) 45: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/1 45: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/1 (0 ms) 45: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/2 45: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/2 (0 ms) 45: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 45: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 (0 ms) 45: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 45: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 (0 ms) 45: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 45: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 (0 ms) 45: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 45: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 (0 ms) 45: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 45: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 (0 ms) 45: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 45: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 (0 ms) 45: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 45: 45: [----------] Global test environment tear-down 45: [==========] 44 tests from 10 test suites ran. (2 ms total) 45: [ PASSED ] 44 tests. 45/96 Test #45: RandomUnitTests .............................. Passed 0.29 sec test 46 Start 46: RestraintTests 46: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/restraintpotential-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/RestraintTests.xml" 46: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/restraint/tests 46: Test timeout computed to be: 30 46: [==========] Running 1 test from 1 test suite. 46: [----------] Global test environment set-up. 46: [----------] 1 test from RestraintManager 46: [ RUN ] RestraintManager.restraintList 46: [ OK ] RestraintManager.restraintList (0 ms) 46: [----------] 1 test from RestraintManager (0 ms total) 46: 46: [----------] Global test environment tear-down 46: [==========] 1 test from 1 test suite ran. (0 ms total) 46: [ PASSED ] 1 test. 46/96 Test #46: RestraintTests ............................... Passed 0.30 sec test 47 Start 47: TableUnitTests 47: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/table-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/TableUnitTests.xml" 47: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tables/tests 47: Test timeout computed to be: 30 47: [==========] Running 20 tests from 2 test suites. 47: [----------] Global test environment set-up. 47: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 47: [ RUN ] SplineTableTest/0.HandlesIncorrectInput 47: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) 47: [ RUN ] SplineTableTest/0.Sinc 47: [ OK ] SplineTableTest/0.Sinc (0 ms) 47: [ RUN ] SplineTableTest/0.LJ12 47: [ OK ] SplineTableTest/0.LJ12 (6 ms) 47: [ RUN ] SplineTableTest/0.PmeCorrection 47: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 47: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 47: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 47: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 47: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 47: [ RUN ] SplineTableTest/0.TwoFunctions 47: [ OK ] SplineTableTest/0.TwoFunctions (11 ms) 47: [ RUN ] SplineTableTest/0.ThreeFunctions 47: [ OK ] SplineTableTest/0.ThreeFunctions (13 ms) 47: [ RUN ] SplineTableTest/0.Simd 47: [ OK ] SplineTableTest/0.Simd (2 ms) 47: [ RUN ] SplineTableTest/0.SimdTwoFunctions 47: [ OK ] SplineTableTest/0.SimdTwoFunctions (11 ms) 47: [----------] 10 tests from SplineTableTest/0 (48 ms total) 47: 47: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 47: [ RUN ] SplineTableTest/1.HandlesIncorrectInput 47: [ OK ] SplineTableTest/1.HandlesIncorrectInput (0 ms) 47: [ RUN ] SplineTableTest/1.Sinc 47: [ OK ] SplineTableTest/1.Sinc (0 ms) 47: [ RUN ] SplineTableTest/1.LJ12 47: [ OK ] SplineTableTest/1.LJ12 (0 ms) 47: [ RUN ] SplineTableTest/1.PmeCorrection 47: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) 47: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput 47: [ OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (0 ms) 47: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 47: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 47: [ RUN ] SplineTableTest/1.TwoFunctions 47: [ OK ] SplineTableTest/1.TwoFunctions (1 ms) 47: [ RUN ] SplineTableTest/1.ThreeFunctions 47: [ OK ] SplineTableTest/1.ThreeFunctions (1 ms) 47: [ RUN ] SplineTableTest/1.Simd 47: [ OK ] SplineTableTest/1.Simd (0 ms) 47: [ RUN ] SplineTableTest/1.SimdTwoFunctions 47: [ OK ] SplineTableTest/1.SimdTwoFunctions (1 ms) 47: [----------] 10 tests from SplineTableTest/1 (8 ms total) 47: 47: [----------] Global test environment tear-down 47: [==========] 20 tests from 2 test suites ran. (57 ms total) 47: [ PASSED ] 20 tests. 47/96 Test #47: TableUnitTests ............................... Passed 0.35 sec test 48 Start 48: TaskAssignmentUnitTests 48: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/taskassignment-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/TaskAssignmentUnitTests.xml" 48: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment/tests 48: Test timeout computed to be: 30 48: [==========] Running 3 tests from 2 test suites. 48: [----------] Global test environment set-up. 48: [----------] 2 tests from UserTaskAssignmentStringHandlingTest 48: [ RUN ] UserTaskAssignmentStringHandlingTest.ParsingAndReconstructionWork 48: [ OK ] UserTaskAssignmentStringHandlingTest.ParsingAndReconstructionWork (0 ms) 48: [ RUN ] UserTaskAssignmentStringHandlingTest.EmptyStringCanBeValid 48: [ OK ] UserTaskAssignmentStringHandlingTest.EmptyStringCanBeValid (0 ms) 48: [----------] 2 tests from UserTaskAssignmentStringHandlingTest (0 ms total) 48: 48: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest 48: [ RUN ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow 48: [ OK ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow (0 ms) 48: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest (0 ms total) 48: 48: [----------] Global test environment tear-down 48: [==========] 3 tests from 2 test suites ran. (0 ms total) 48: [ PASSED ] 3 tests. 48/96 Test #48: TaskAssignmentUnitTests ...................... Passed 0.30 sec test 49 Start 49: GmxTimingTests 49: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/timing-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/GmxTimingTests.xml" 49: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/timing/tests 49: Test timeout computed to be: 30 49: [==========] Running 6 tests from 1 test suite. 49: [----------] Global test environment set-up. 49: [----------] 6 tests from TimingTest 49: [ RUN ] TimingTest.ElementCountingWorks 49: [ OK ] TimingTest.ElementCountingWorks (0 ms) 49: [ RUN ] TimingTest.ElementNoCountingWorks 49: [ OK ] TimingTest.ElementNoCountingWorks (0 ms) 49: [ RUN ] TimingTest.SubElementCountingWorks 49: [ OK ] TimingTest.SubElementCountingWorks (0 ms) 49: [ RUN ] TimingTest.SubElementNoCountingWorks 49: [ OK ] TimingTest.SubElementNoCountingWorks (0 ms) 49: [ RUN ] TimingTest.RunWallCycle 49: [ OK ] TimingTest.RunWallCycle (1 ms) 49: [ RUN ] TimingTest.RunWallCycleSub 49: [ OK ] TimingTest.RunWallCycleSub (0 ms) 49: [----------] 6 tests from TimingTest (1 ms total) 49: 49: [----------] Global test environment tear-down 49: [==========] 6 tests from 1 test suite ran. (1 ms total) 49: [ PASSED ] 6 tests. 49/96 Test #49: GmxTimingTests ............................... Passed 0.29 sec test 50 Start 50: TopologyTest 50: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/topology-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/TopologyTest.xml" 50: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests 50: Test timeout computed to be: 30 50: [==========] Running 153 tests from 10 test suites. 50: [----------] Global test environment set-up. 50: [----------] 3 tests from PdbAtomEntryTest 50: [ RUN ] PdbAtomEntryTest.CanCreateBasicEntry 50: [ OK ] PdbAtomEntryTest.CanCreateBasicEntry (0 ms) 50: [ RUN ] PdbAtomEntryTest.CanCreateEntryWithOccupAndBfac 50: [ OK ] PdbAtomEntryTest.CanCreateEntryWithOccupAndBfac (0 ms) 50: [ RUN ] PdbAtomEntryTest.CanCreateFullEntry 50: [ OK ] PdbAtomEntryTest.CanCreateFullEntry (0 ms) 50: [----------] 3 tests from PdbAtomEntryTest (0 ms total) 50: 50: [----------] 3 tests from ExclusionBlockTest 50: [ RUN ] ExclusionBlockTest.ConvertBlockAToExclusionBlocks 50: [ OK ] ExclusionBlockTest.ConvertBlockAToExclusionBlocks (0 ms) 50: [ RUN ] ExclusionBlockTest.ConvertExclusionBlockToBlocka 50: [ OK ] ExclusionBlockTest.ConvertExclusionBlockToBlocka (0 ms) 50: [ RUN ] ExclusionBlockTest.MergeExclusions 50: [ OK ] ExclusionBlockTest.MergeExclusions (0 ms) 50: [----------] 3 tests from ExclusionBlockTest (0 ms total) 50: 50: [----------] 6 tests from InteractionListTest 50: [ RUN ] InteractionListTest.EmptyWorks 50: [ OK ] InteractionListTest.EmptyWorks (0 ms) 50: [ RUN ] InteractionListTest.CanAddInteractionArray 50: [ OK ] InteractionListTest.CanAddInteractionArray (0 ms) 50: [ RUN ] InteractionListTest.CanAddInteractionArrayMultipleAtoms 50: [ OK ] InteractionListTest.CanAddInteractionArrayMultipleAtoms (0 ms) 50: [ RUN ] InteractionListTest.CanAddInteractionPointer 50: [ OK ] InteractionListTest.CanAddInteractionPointer (0 ms) 50: [ RUN ] InteractionListTest.CanAddListToOtherList 50: [ OK ] InteractionListTest.CanAddListToOtherList (0 ms) 50: [ RUN ] InteractionListTest.ClearingWorks 50: [ OK ] InteractionListTest.ClearingWorks (0 ms) 50: [----------] 6 tests from InteractionListTest (0 ms total) 50: 50: [----------] 3 tests from IndexTest 50: [ RUN ] IndexTest.AnalyseWorksDefaultGroups 50: 50: WARNING: Masses and atomic (Van der Waals) radii will be guessed 50: based on residue and atom names, since they could not be 50: definitively assigned from the information in your input 50: files. These guessed numbers might deviate from the mass 50: and radius of the atom type. Please check the output 50: files if necessary. Note, that this functionality may 50: be removed in a future GROMACS version. Please, consider 50: using another file format for your input. 50: 50: [ OK ] IndexTest.AnalyseWorksDefaultGroups (2 ms) 50: [ RUN ] IndexTest.WriteIndexWorks 50: 50: WARNING: Masses and atomic (Van der Waals) radii will be guessed 50: based on residue and atom names, since they could not be 50: definitively assigned from the information in your input 50: files. These guessed numbers might deviate from the mass 50: and radius of the atom type. Please check the output 50: files if necessary. Note, that this functionality may 50: be removed in a future GROMACS version. Please, consider 50: using another file format for your input. 50: 50: [ OK ] IndexTest.WriteIndexWorks (2 ms) 50: [ RUN ] IndexTest.WriteAndReadIndexWorks 50: 50: WARNING: Masses and atomic (Van der Waals) radii will be guessed 50: based on residue and atom names, since they could not be 50: definitively assigned from the information in your input 50: files. These guessed numbers might deviate from the mass 50: and radius of the atom type. Please check the output 50: files if necessary. Note, that this functionality may 50: be removed in a future GROMACS version. Please, consider 50: using another file format for your input. 50: 50: [ OK ] IndexTest.WriteAndReadIndexWorks (2 ms) 50: [----------] 3 tests from IndexTest (7 ms total) 50: 50: [----------] 4 tests from MtopTest 50: [ RUN ] MtopTest.RangeBasedLoop 50: [ OK ] MtopTest.RangeBasedLoop (0 ms) 50: [ RUN ] MtopTest.Operators 50: [ OK ] MtopTest.Operators (0 ms) 50: [ RUN ] MtopTest.CanFindResidueStartAndEndAtoms 50: [ OK ] MtopTest.CanFindResidueStartAndEndAtoms (0 ms) 50: [ RUN ] MtopTest.CanSortPerturbedInteractionsCorrectly 50: [ OK ] MtopTest.CanSortPerturbedInteractionsCorrectly (0 ms) 50: [----------] 4 tests from MtopTest (0 ms total) 50: 50: [----------] 2 tests from IListRangeTest 50: [ RUN ] IListRangeTest.RangeBasedLoopWorks 50: [ OK ] IListRangeTest.RangeBasedLoopWorks (0 ms) 50: [ RUN ] IListRangeTest.RangeBasedLoopWithIntermolecularInteraction 50: [ OK ] IListRangeTest.RangeBasedLoopWithIntermolecularInteraction (0 ms) 50: [----------] 2 tests from IListRangeTest (0 ms total) 50: 50: [----------] 13 tests from StringTableTest 50: [ RUN ] StringTableTest.AddSingleEntry 50: [ OK ] StringTableTest.AddSingleEntry (0 ms) 50: [ RUN ] StringTableTest.CanAccessWithAt 50: [ OK ] StringTableTest.CanAccessWithAt (0 ms) 50: [ RUN ] StringTableTest.CanAccessWithBracket 50: [ OK ] StringTableTest.CanAccessWithBracket (0 ms) 50: [ RUN ] StringTableTest.ThrowsOutOfRange 50: [ OK ] StringTableTest.ThrowsOutOfRange (0 ms) 50: [ RUN ] StringTableTest.StringCompareIsCorrect 50: [ OK ] StringTableTest.StringCompareIsCorrect (0 ms) 50: [ RUN ] StringTableTest.AddTwoDistinctEntries 50: [ OK ] StringTableTest.AddTwoDistinctEntries (0 ms) 50: [ RUN ] StringTableTest.TryToAddDuplicates 50: [ OK ] StringTableTest.TryToAddDuplicates (0 ms) 50: [ RUN ] StringTableTest.AddLargeNumberOfEntries 50: [ OK ] StringTableTest.AddLargeNumberOfEntries (0 ms) 50: [ RUN ] StringTableTest.NoDuplicatesInLargeTable 50: [ OK ] StringTableTest.NoDuplicatesInLargeTable (0 ms) 50: [ RUN ] StringTableTest.CanWriteToBuffer 50: [ OK ] StringTableTest.CanWriteToBuffer (0 ms) 50: [ RUN ] StringTableTest.Roundtrip 50: [ OK ] StringTableTest.Roundtrip (0 ms) 50: [ RUN ] StringTableTest.RoundtripWithCorrectStringIndices 50: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 50: [ RUN ] StringTableTest.CanCopyToLegacyTable 50: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) 50: [----------] 13 tests from StringTableTest (3 ms total) 50: 50: [----------] 6 tests from LegacySymtabTest 50: [ RUN ] LegacySymtabTest.EmptyOnOpen 50: [ OK ] LegacySymtabTest.EmptyOnOpen (0 ms) 50: [ RUN ] LegacySymtabTest.AddSingleEntry 50: [ OK ] LegacySymtabTest.AddSingleEntry (0 ms) 50: [ RUN ] LegacySymtabTest.AddTwoDistinctEntries 50: [ OK ] LegacySymtabTest.AddTwoDistinctEntries (0 ms) 50: [ RUN ] LegacySymtabTest.TryToAddDuplicates 50: [ OK ] LegacySymtabTest.TryToAddDuplicates (0 ms) 50: [ RUN ] LegacySymtabTest.AddLargeNumberOfEntries 50: [ OK ] LegacySymtabTest.AddLargeNumberOfEntries (0 ms) 50: [ RUN ] LegacySymtabTest.NoDuplicatesInLargeTable 50: [ OK ] LegacySymtabTest.NoDuplicatesInLargeTable (0 ms) 50: [----------] 6 tests from LegacySymtabTest (0 ms total) 50: 50: [----------] 5 tests from TopSortTest 50: [ RUN ] TopSortTest.WorksOnEmptyIdef 50: [ OK ] TopSortTest.WorksOnEmptyIdef (0 ms) 50: [ RUN ] TopSortTest.WorksOnIdefWithNoPerturbedInteraction 50: [ OK ] TopSortTest.WorksOnIdefWithNoPerturbedInteraction (0 ms) 50: [ RUN ] TopSortTest.WorksOnIdefWithPerturbedInteractions 50: [ OK ] TopSortTest.WorksOnIdefWithPerturbedInteractions (0 ms) 50: [ RUN ] TopSortTest.SortsIdefWithPerturbedInteractions 50: [ OK ] TopSortTest.SortsIdefWithPerturbedInteractions (0 ms) 50: [ RUN ] TopSortTest.SortsMoreComplexIdefWithPerturbedInteractions 50: [ OK ] TopSortTest.SortsMoreComplexIdefWithPerturbedInteractions (0 ms) 50: [----------] 5 tests from TopSortTest (0 ms total) 50: 50: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/2 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/2 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/3 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/3 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/4 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/4 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/5 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/5 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/6 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/6 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/7 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/7 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/12 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/12 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/13 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/13 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/14 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/14 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/15 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/15 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/20 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/20 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/21 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/21 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/22 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/22 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/23 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/23 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/24 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/24 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/25 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/25 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/26 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/26 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/27 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/27 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/28 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/28 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/29 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/29 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/30 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/30 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/31 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/31 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/32 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/32 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/33 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/33 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/34 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/34 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/38 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/38 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/39 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/39 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/40 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/40 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/41 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/41 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/42 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/42 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/43 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/43 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/44 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/44 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/45 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/45 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/46 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/46 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/47 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/47 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/48 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/48 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/49 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/49 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/50 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/50 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/51 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/51 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/52 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/52 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/53 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/53 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/0 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/0 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/1 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/1 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/2 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/2 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/3 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/3 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/4 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/4 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/5 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/5 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/6 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/6 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/7 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/7 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/8 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/8 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/9 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/9 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/10 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/10 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/11 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/11 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/15 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/15 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/16 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/16 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/17 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/17 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/18 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/18 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/19 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/19 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/20 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/20 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/21 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/21 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/22 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/22 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/23 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/23 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/24 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/24 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/25 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/25 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/26 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/26 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/27 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/27 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/28 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/28 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/29 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/29 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/30 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/30 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/31 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/31 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/32 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/32 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/33 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/33 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/34 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/34 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/35 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/35 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/36 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/36 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/37 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/37 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/38 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/38 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/39 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/39 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/40 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/40 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/41 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/41 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/42 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/42 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/43 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/43 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/44 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/44 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/45 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/45 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/46 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/46 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/47 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/47 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/48 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/48 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/49 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/49 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/50 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/50 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) 50: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (9 ms total) 50: 50: [----------] Global test environment tear-down 50: [==========] 153 tests from 10 test suites ran. (21 ms total) 50: [ PASSED ] 153 tests. 50: 50: YOU HAVE 1 DISABLED TEST 50: 50/96 Test #50: TopologyTest ................................. Passed 0.31 sec test 51 Start 51: PullTest 51: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/pull-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/PullTest.xml" 51: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling/tests 51: Test timeout computed to be: 30 51: [==========] Running 10 tests from 1 test suite. 51: [----------] Global test environment set-up. 51: [----------] 10 tests from PullTest 51: [ RUN ] PullTest.MaxPullDistanceXyzScrewBox 51: [ OK ] PullTest.MaxPullDistanceXyzScrewBox (0 ms) 51: [ RUN ] PullTest.MaxPullDistanceXyzCubicBox 51: [ OK ] PullTest.MaxPullDistanceXyzCubicBox (0 ms) 51: [ RUN ] PullTest.MaxPullDistanceXyzTricBox 51: [ OK ] PullTest.MaxPullDistanceXyzTricBox (0 ms) 51: [ RUN ] PullTest.MaxPullDistanceXyzLongBox 51: [ OK ] PullTest.MaxPullDistanceXyzLongBox (0 ms) 51: [ RUN ] PullTest.MaxPullDistanceXySkewedBox 51: [ OK ] PullTest.MaxPullDistanceXySkewedBox (0 ms) 51: [ RUN ] PullTest.TransformationCoordSimple 51: [ OK ] PullTest.TransformationCoordSimple (0 ms) 51: [ RUN ] PullTest.TransformationCoordAdvanced 51: [ OK ] PullTest.TransformationCoordAdvanced (0 ms) 51: [ RUN ] PullTest.TransformationCoordTime 51: [ OK ] PullTest.TransformationCoordTime (0 ms) 51: [ RUN ] PullTest.TransformationCoordTimeNotAllowed 51: [ OK ] PullTest.TransformationCoordTimeNotAllowed (0 ms) 51: [ RUN ] PullTest.TransformationCoordDummyExpression 51: [ OK ] PullTest.TransformationCoordDummyExpression (0 ms) 51: [----------] 10 tests from PullTest (1 ms total) 51: 51: [----------] Global test environment tear-down 51: [==========] 10 tests from 1 test suite ran. (1 ms total) 51: [ PASSED ] 10 tests. 51/96 Test #51: PullTest ..................................... Passed 0.29 sec test 52 Start 52: SimdUnitTests 52: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/simd-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/SimdUnitTests.xml" 52: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests 52: Test timeout computed to be: 30 52: [==========] Running 288 tests from 22 test suites. 52: [----------] Global test environment set-up. 52: [----------] 9 tests from SimdBootstrapTest 52: [ RUN ] SimdBootstrapTest.loadStore 52: [ OK ] SimdBootstrapTest.loadStore (0 ms) 52: [ RUN ] SimdBootstrapTest.loadU 52: [ OK ] SimdBootstrapTest.loadU (0 ms) 52: [ RUN ] SimdBootstrapTest.storeU 52: [ OK ] SimdBootstrapTest.storeU (0 ms) 52: [ RUN ] SimdBootstrapTest.loadStoreI 52: [ OK ] SimdBootstrapTest.loadStoreI (0 ms) 52: [ RUN ] SimdBootstrapTest.loadUI 52: [ OK ] SimdBootstrapTest.loadUI (0 ms) 52: [ RUN ] SimdBootstrapTest.storeUI 52: [ OK ] SimdBootstrapTest.storeUI (0 ms) 52: [ RUN ] SimdBootstrapTest.simd4LoadStore 52: [ OK ] SimdBootstrapTest.simd4LoadStore (0 ms) 52: [ RUN ] SimdBootstrapTest.simd4LoadU 52: [ OK ] SimdBootstrapTest.simd4LoadU (0 ms) 52: [ RUN ] SimdBootstrapTest.simd4StoreU 52: [ OK ] SimdBootstrapTest.simd4StoreU (0 ms) 52: [----------] 9 tests from SimdBootstrapTest (0 ms total) 52: 52: [----------] 41 tests from SimdScalarTest 52: [ RUN ] SimdScalarTest.load 52: [ OK ] SimdScalarTest.load (0 ms) 52: [ RUN ] SimdScalarTest.loadU 52: [ OK ] SimdScalarTest.loadU (0 ms) 52: [ RUN ] SimdScalarTest.store 52: [ OK ] SimdScalarTest.store (0 ms) 52: [ RUN ] SimdScalarTest.storeU 52: [ OK ] SimdScalarTest.storeU (0 ms) 52: [ RUN ] SimdScalarTest.setZero 52: [ OK ] SimdScalarTest.setZero (0 ms) 52: [ RUN ] SimdScalarTest.andNot 52: [ OK ] SimdScalarTest.andNot (0 ms) 52: [ RUN ] SimdScalarTest.fma 52: [ OK ] SimdScalarTest.fma (0 ms) 52: [ RUN ] SimdScalarTest.fms 52: [ OK ] SimdScalarTest.fms (0 ms) 52: [ RUN ] SimdScalarTest.fnma 52: [ OK ] SimdScalarTest.fnma (0 ms) 52: [ RUN ] SimdScalarTest.fnms 52: [ OK ] SimdScalarTest.fnms (0 ms) 52: [ RUN ] SimdScalarTest.maskAdd 52: [ OK ] SimdScalarTest.maskAdd (0 ms) 52: [ RUN ] SimdScalarTest.maskzMul 52: [ OK ] SimdScalarTest.maskzMul (0 ms) 52: [ RUN ] SimdScalarTest.maskzFma 52: [ OK ] SimdScalarTest.maskzFma (0 ms) 52: [ RUN ] SimdScalarTest.abs 52: [ OK ] SimdScalarTest.abs (0 ms) 52: [ RUN ] SimdScalarTest.max 52: [ OK ] SimdScalarTest.max (0 ms) 52: [ RUN ] SimdScalarTest.min 52: [ OK ] SimdScalarTest.min (0 ms) 52: [ RUN ] SimdScalarTest.round 52: [ OK ] SimdScalarTest.round (0 ms) 52: [ RUN ] SimdScalarTest.trunc 52: [ OK ] SimdScalarTest.trunc (0 ms) 52: [ RUN ] SimdScalarTest.reduce 52: [ OK ] SimdScalarTest.reduce (0 ms) 52: [ RUN ] SimdScalarTest.testBits 52: [ OK ] SimdScalarTest.testBits (0 ms) 52: [ RUN ] SimdScalarTest.anyTrue 52: [ OK ] SimdScalarTest.anyTrue (0 ms) 52: [ RUN ] SimdScalarTest.selectByMask 52: [ OK ] SimdScalarTest.selectByMask (0 ms) 52: [ RUN ] SimdScalarTest.selectByNotMask 52: [ OK ] SimdScalarTest.selectByNotMask (0 ms) 52: [ RUN ] SimdScalarTest.blend 52: [ OK ] SimdScalarTest.blend (0 ms) 52: [ RUN ] SimdScalarTest.cvtR2I 52: [ OK ] SimdScalarTest.cvtR2I (0 ms) 52: [ RUN ] SimdScalarTest.cvttR2I 52: [ OK ] SimdScalarTest.cvttR2I (0 ms) 52: [ RUN ] SimdScalarTest.cvtI2R 52: [ OK ] SimdScalarTest.cvtI2R (0 ms) 52: [ RUN ] SimdScalarTest.cvtF2D 52: [ OK ] SimdScalarTest.cvtF2D (0 ms) 52: [ RUN ] SimdScalarTest.cvtD2D 52: [ OK ] SimdScalarTest.cvtD2D (0 ms) 52: [ RUN ] SimdScalarTest.loadI 52: [ OK ] SimdScalarTest.loadI (0 ms) 52: [ RUN ] SimdScalarTest.loadUI 52: [ OK ] SimdScalarTest.loadUI (0 ms) 52: [ RUN ] SimdScalarTest.storeI 52: [ OK ] SimdScalarTest.storeI (0 ms) 52: [ RUN ] SimdScalarTest.storeUI 52: [ OK ] SimdScalarTest.storeUI (0 ms) 52: [ RUN ] SimdScalarTest.andNotI 52: [ OK ] SimdScalarTest.andNotI (0 ms) 52: [ RUN ] SimdScalarTest.testBitsI 52: [ OK ] SimdScalarTest.testBitsI (0 ms) 52: [ RUN ] SimdScalarTest.selectByMaskI 52: [ OK ] SimdScalarTest.selectByMaskI (0 ms) 52: [ RUN ] SimdScalarTest.selectByNotMaskI 52: [ OK ] SimdScalarTest.selectByNotMaskI (0 ms) 52: [ RUN ] SimdScalarTest.blendI 52: [ OK ] SimdScalarTest.blendI (0 ms) 52: [ RUN ] SimdScalarTest.cvtB2IB 52: [ OK ] SimdScalarTest.cvtB2IB (0 ms) 52: [ RUN ] SimdScalarTest.cvtIB2B 52: [ OK ] SimdScalarTest.cvtIB2B (0 ms) 52: [ RUN ] SimdScalarTest.expandScalarsToTriplets 52: [ OK ] SimdScalarTest.expandScalarsToTriplets (0 ms) 52: [----------] 41 tests from SimdScalarTest (0 ms total) 52: 52: [----------] 8 tests from SimdScalarUtilTest 52: [ RUN ] SimdScalarUtilTest.gatherLoadTranspose 52: [ OK ] SimdScalarUtilTest.gatherLoadTranspose (0 ms) 52: [ RUN ] SimdScalarUtilTest.gatherLoadUTranspose 52: [ OK ] SimdScalarUtilTest.gatherLoadUTranspose (0 ms) 52: [ RUN ] SimdScalarUtilTest.transposeScatterStoreU 52: [ OK ] SimdScalarUtilTest.transposeScatterStoreU (0 ms) 52: [ RUN ] SimdScalarUtilTest.transposeScatterIncrU 52: [ OK ] SimdScalarUtilTest.transposeScatterIncrU (0 ms) 52: [ RUN ] SimdScalarUtilTest.transposeScatterDecrU 52: [ OK ] SimdScalarUtilTest.transposeScatterDecrU (0 ms) 52: [ RUN ] SimdScalarUtilTest.gatherLoadBySimdIntTranspose 52: [ OK ] SimdScalarUtilTest.gatherLoadBySimdIntTranspose (0 ms) 52: [ RUN ] SimdScalarUtilTest.gatherLoadUBySimdIntTranspose 52: [ OK ] SimdScalarUtilTest.gatherLoadUBySimdIntTranspose (0 ms) 52: [ RUN ] SimdScalarUtilTest.reduceIncr4ReturnSum 52: [ OK ] SimdScalarUtilTest.reduceIncr4ReturnSum (0 ms) 52: [----------] 8 tests from SimdScalarUtilTest (0 ms total) 52: 52: [----------] 37 tests from SimdScalarMathTest 52: [ RUN ] SimdScalarMathTest.copysign 52: [ OK ] SimdScalarMathTest.copysign (0 ms) 52: [ RUN ] SimdScalarMathTest.invsqrtPair 52: [ OK ] SimdScalarMathTest.invsqrtPair (0 ms) 52: [ RUN ] SimdScalarMathTest.inv 52: [ OK ] SimdScalarMathTest.inv (0 ms) 52: [ RUN ] SimdScalarMathTest.maskzInvsqrt 52: [ OK ] SimdScalarMathTest.maskzInvsqrt (0 ms) 52: [ RUN ] SimdScalarMathTest.log 52: [ OK ] SimdScalarMathTest.log (0 ms) 52: [ RUN ] SimdScalarMathTest.exp2 52: [ OK ] SimdScalarMathTest.exp2 (0 ms) 52: [ RUN ] SimdScalarMathTest.exp 52: [ OK ] SimdScalarMathTest.exp (0 ms) 52: [ RUN ] SimdScalarMathTest.erf 52: [ OK ] SimdScalarMathTest.erf (0 ms) 52: [ RUN ] SimdScalarMathTest.erfc 52: [ OK ] SimdScalarMathTest.erfc (0 ms) 52: [ RUN ] SimdScalarMathTest.sincos 52: [ OK ] SimdScalarMathTest.sincos (0 ms) 52: [ RUN ] SimdScalarMathTest.sin 52: [ OK ] SimdScalarMathTest.sin (0 ms) 52: [ RUN ] SimdScalarMathTest.cos 52: [ OK ] SimdScalarMathTest.cos (0 ms) 52: [ RUN ] SimdScalarMathTest.tan 52: [ OK ] SimdScalarMathTest.tan (0 ms) 52: [ RUN ] SimdScalarMathTest.asin 52: [ OK ] SimdScalarMathTest.asin (0 ms) 52: [ RUN ] SimdScalarMathTest.acos 52: [ OK ] SimdScalarMathTest.acos (0 ms) 52: [ RUN ] SimdScalarMathTest.atan 52: [ OK ] SimdScalarMathTest.atan (0 ms) 52: [ RUN ] SimdScalarMathTest.atan2 52: [ OK ] SimdScalarMathTest.atan2 (0 ms) 52: [ RUN ] SimdScalarMathTest.pmeForceCorrection 52: [ OK ] SimdScalarMathTest.pmeForceCorrection (0 ms) 52: [ RUN ] SimdScalarMathTest.pmePotentialCorrection 52: [ OK ] SimdScalarMathTest.pmePotentialCorrection (0 ms) 52: [ RUN ] SimdScalarMathTest.invsqrtPairSingleAccuracy 52: [ OK ] SimdScalarMathTest.invsqrtPairSingleAccuracy (0 ms) 52: [ RUN ] SimdScalarMathTest.invSingleAccuracy 52: [ OK ] SimdScalarMathTest.invSingleAccuracy (0 ms) 52: [ RUN ] SimdScalarMathTest.maskzInvsqrtSingleAccuracy 52: [ OK ] SimdScalarMathTest.maskzInvsqrtSingleAccuracy (0 ms) 52: [ RUN ] SimdScalarMathTest.logSingleAccuracy 52: [ OK ] SimdScalarMathTest.logSingleAccuracy (0 ms) 52: [ RUN ] SimdScalarMathTest.exp2SingleAccuracy 52: [ OK ] SimdScalarMathTest.exp2SingleAccuracy (0 ms) 52: [ RUN ] SimdScalarMathTest.expSingleAccuracy 52: [ OK ] SimdScalarMathTest.expSingleAccuracy (0 ms) 52: [ RUN ] SimdScalarMathTest.erfSingleAccuracy 52: [ OK ] SimdScalarMathTest.erfSingleAccuracy (0 ms) 52: [ RUN ] SimdScalarMathTest.erfcSingleAccuracy 52: [ OK ] SimdScalarMathTest.erfcSingleAccuracy (0 ms) 52: [ RUN ] SimdScalarMathTest.sincosSingleAccuracy 52: [ OK ] SimdScalarMathTest.sincosSingleAccuracy (0 ms) 52: [ RUN ] SimdScalarMathTest.sinSingleAccuracy 52: [ OK ] SimdScalarMathTest.sinSingleAccuracy (0 ms) 52: [ RUN ] SimdScalarMathTest.cosSingleAccuracy 52: [ OK ] SimdScalarMathTest.cosSingleAccuracy (0 ms) 52: [ RUN ] SimdScalarMathTest.tanSingleAccuracy 52: [ OK ] SimdScalarMathTest.tanSingleAccuracy (0 ms) 52: [ RUN ] SimdScalarMathTest.asinSingleAccuracy 52: [ OK ] SimdScalarMathTest.asinSingleAccuracy (0 ms) 52: [ RUN ] SimdScalarMathTest.acosSingleAccuracy 52: [ OK ] SimdScalarMathTest.acosSingleAccuracy (0 ms) 52: [ RUN ] SimdScalarMathTest.atanSingleAccuracy 52: [ OK ] SimdScalarMathTest.atanSingleAccuracy (0 ms) 52: [ RUN ] SimdScalarMathTest.atan2SingleAccuracy 52: [ OK ] SimdScalarMathTest.atan2SingleAccuracy (0 ms) 52: [ RUN ] SimdScalarMathTest.pmeForceCorrectionSingleAccuracy 52: [ OK ] SimdScalarMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 52: [ RUN ] SimdScalarMathTest.pmePotentialCorrectionSingleAccuracy 52: [ OK ] SimdScalarMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) 52: [----------] 37 tests from SimdScalarMathTest (0 ms total) 52: 52: [----------] 1 test from SimdTest 52: [ RUN ] SimdTest.GmxAligned 52: [ OK ] SimdTest.GmxAligned (0 ms) 52: [----------] 1 test from SimdTest (0 ms total) 52: 52: [----------] 42 tests from SimdFloatingpointTest 52: [ RUN ] SimdFloatingpointTest.setZero 52: [ OK ] SimdFloatingpointTest.setZero (0 ms) 52: [ RUN ] SimdFloatingpointTest.set 52: [ OK ] SimdFloatingpointTest.set (0 ms) 52: [ RUN ] SimdFloatingpointTest.add 52: [ OK ] SimdFloatingpointTest.add (0 ms) 52: [ RUN ] SimdFloatingpointTest.maskAdd 52: [ OK ] SimdFloatingpointTest.maskAdd (0 ms) 52: [ RUN ] SimdFloatingpointTest.sub 52: [ OK ] SimdFloatingpointTest.sub (0 ms) 52: [ RUN ] SimdFloatingpointTest.mul 52: [ OK ] SimdFloatingpointTest.mul (0 ms) 52: [ RUN ] SimdFloatingpointTest.maskzMul 52: [ OK ] SimdFloatingpointTest.maskzMul (0 ms) 52: [ RUN ] SimdFloatingpointTest.fma 52: [ OK ] SimdFloatingpointTest.fma (0 ms) 52: [ RUN ] SimdFloatingpointTest.maskzFma 52: [ OK ] SimdFloatingpointTest.maskzFma (0 ms) 52: [ RUN ] SimdFloatingpointTest.fms 52: [ OK ] SimdFloatingpointTest.fms (0 ms) 52: [ RUN ] SimdFloatingpointTest.fnma 52: [ OK ] SimdFloatingpointTest.fnma (0 ms) 52: [ RUN ] SimdFloatingpointTest.fnms 52: [ OK ] SimdFloatingpointTest.fnms (0 ms) 52: [ RUN ] SimdFloatingpointTest.abs 52: [ OK ] SimdFloatingpointTest.abs (0 ms) 52: [ RUN ] SimdFloatingpointTest.neg 52: [ OK ] SimdFloatingpointTest.neg (0 ms) 52: [ RUN ] SimdFloatingpointTest.and 52: [ OK ] SimdFloatingpointTest.and (0 ms) 52: [ RUN ] SimdFloatingpointTest.or 52: [ OK ] SimdFloatingpointTest.or (0 ms) 52: [ RUN ] SimdFloatingpointTest.xor 52: [ OK ] SimdFloatingpointTest.xor (0 ms) 52: [ RUN ] SimdFloatingpointTest.andNot 52: [ OK ] SimdFloatingpointTest.andNot (0 ms) 52: [ RUN ] SimdFloatingpointTest.max 52: [ OK ] SimdFloatingpointTest.max (0 ms) 52: [ RUN ] SimdFloatingpointTest.min 52: [ OK ] SimdFloatingpointTest.min (0 ms) 52: [ RUN ] SimdFloatingpointTest.round 52: [ OK ] SimdFloatingpointTest.round (0 ms) 52: [ RUN ] SimdFloatingpointTest.roundMode 52: [ OK ] SimdFloatingpointTest.roundMode (0 ms) 52: [ RUN ] SimdFloatingpointTest.trunc 52: [ OK ] SimdFloatingpointTest.trunc (0 ms) 52: [ RUN ] SimdFloatingpointTest.frexp 52: [ OK ] SimdFloatingpointTest.frexp (0 ms) 52: [ RUN ] SimdFloatingpointTest.ldexp 52: [ OK ] SimdFloatingpointTest.ldexp (0 ms) 52: [ RUN ] SimdFloatingpointTest.rsqrt 52: [ OK ] SimdFloatingpointTest.rsqrt (0 ms) 52: [ RUN ] SimdFloatingpointTest.maskzRsqrt 52: [ OK ] SimdFloatingpointTest.maskzRsqrt (0 ms) 52: [ RUN ] SimdFloatingpointTest.rcp 52: [ OK ] SimdFloatingpointTest.rcp (0 ms) 52: [ RUN ] SimdFloatingpointTest.maskzRcp 52: [ OK ] SimdFloatingpointTest.maskzRcp (0 ms) 52: [ RUN ] SimdFloatingpointTest.cmpEqAndSelectByMask 52: [ OK ] SimdFloatingpointTest.cmpEqAndSelectByMask (0 ms) 52: [ RUN ] SimdFloatingpointTest.selectByNotMask 52: [ OK ] SimdFloatingpointTest.selectByNotMask (0 ms) 52: [ RUN ] SimdFloatingpointTest.cmpNe 52: [ OK ] SimdFloatingpointTest.cmpNe (0 ms) 52: [ RUN ] SimdFloatingpointTest.cmpLe 52: [ OK ] SimdFloatingpointTest.cmpLe (0 ms) 52: [ RUN ] SimdFloatingpointTest.cmpLt 52: [ OK ] SimdFloatingpointTest.cmpLt (0 ms) 52: [ RUN ] SimdFloatingpointTest.testBits 52: [ OK ] SimdFloatingpointTest.testBits (0 ms) 52: [ RUN ] SimdFloatingpointTest.andB 52: [ OK ] SimdFloatingpointTest.andB (0 ms) 52: [ RUN ] SimdFloatingpointTest.orB 52: [ OK ] SimdFloatingpointTest.orB (0 ms) 52: [ RUN ] SimdFloatingpointTest.anyTrueB 52: [ OK ] SimdFloatingpointTest.anyTrueB (0 ms) 52: [ RUN ] SimdFloatingpointTest.blend 52: [ OK ] SimdFloatingpointTest.blend (0 ms) 52: [ RUN ] SimdFloatingpointTest.reduce 52: [ OK ] SimdFloatingpointTest.reduce (0 ms) 52: [ RUN ] SimdFloatingpointTest.cvtFloat2Double 52: [ OK ] SimdFloatingpointTest.cvtFloat2Double (0 ms) 52: [ RUN ] SimdFloatingpointTest.cvtDouble2Float 52: [ OK ] SimdFloatingpointTest.cvtDouble2Float (0 ms) 52: [----------] 42 tests from SimdFloatingpointTest (0 ms total) 52: 52: [----------] 16 tests from SimdFloatingpointUtilTest 52: [ RUN ] SimdFloatingpointUtilTest.gatherLoadTranspose4 52: [ OK ] SimdFloatingpointUtilTest.gatherLoadTranspose4 (0 ms) 52: [ RUN ] SimdFloatingpointUtilTest.gatherLoadTranspose2 52: [ OK ] SimdFloatingpointUtilTest.gatherLoadTranspose2 (0 ms) 52: [ RUN ] SimdFloatingpointUtilTest.gatherLoadUTranspose3 52: [ OK ] SimdFloatingpointUtilTest.gatherLoadUTranspose3 (0 ms) 52: [ RUN ] SimdFloatingpointUtilTest.transposeScatterStoreU3 52: [ OK ] SimdFloatingpointUtilTest.transposeScatterStoreU3 (0 ms) 52: [ RUN ] SimdFloatingpointUtilTest.transposeScatterIncrU3 52: [ OK ] SimdFloatingpointUtilTest.transposeScatterIncrU3 (0 ms) 52: [ RUN ] SimdFloatingpointUtilTest.transposeScatterIncrU3Overlapping 52: [ OK ] SimdFloatingpointUtilTest.transposeScatterIncrU3Overlapping (0 ms) 52: [ RUN ] SimdFloatingpointUtilTest.transposeScatterDecrU3 52: [ OK ] SimdFloatingpointUtilTest.transposeScatterDecrU3 (0 ms) 52: [ RUN ] SimdFloatingpointUtilTest.transposeScatterDecrU3Overlapping 52: [ OK ] SimdFloatingpointUtilTest.transposeScatterDecrU3Overlapping (0 ms) 52: [ RUN ] SimdFloatingpointUtilTest.expandScalarsToTriplets 52: [ OK ] SimdFloatingpointUtilTest.expandScalarsToTriplets (0 ms) 52: [ RUN ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose4 52: [ OK ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose4 (0 ms) 52: [ RUN ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose2 52: [ OK ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose2 (0 ms) 52: [ RUN ] SimdFloatingpointUtilTest.gatherLoadUBySimdIntTranspose2 52: [ OK ] SimdFloatingpointUtilTest.gatherLoadUBySimdIntTranspose2 (0 ms) 52: [ RUN ] SimdFloatingpointUtilTest.reduceIncr4Sum 52: [ OK ] SimdFloatingpointUtilTest.reduceIncr4Sum (0 ms) 52: [ RUN ] SimdFloatingpointUtilTest.loadUNDuplicate4 52: [ OK ] SimdFloatingpointUtilTest.loadUNDuplicate4 (0 ms) 52: [ RUN ] SimdFloatingpointUtilTest.load4DuplicateN 52: [ OK ] SimdFloatingpointUtilTest.load4DuplicateN (0 ms) 52: [ RUN ] SimdFloatingpointUtilTest.loadU4NOffset 52: [ OK ] SimdFloatingpointUtilTest.loadU4NOffset (0 ms) 52: [----------] 16 tests from SimdFloatingpointUtilTest (0 ms total) 52: 52: [----------] 23 tests from SimdIntegerTest 52: [ RUN ] SimdIntegerTest.setZero 52: [ OK ] SimdIntegerTest.setZero (0 ms) 52: [ RUN ] SimdIntegerTest.set 52: [ OK ] SimdIntegerTest.set (0 ms) 52: [ RUN ] SimdIntegerTest.add 52: [ OK ] SimdIntegerTest.add (0 ms) 52: [ RUN ] SimdIntegerTest.sub 52: [ OK ] SimdIntegerTest.sub (0 ms) 52: [ RUN ] SimdIntegerTest.mul 52: [ OK ] SimdIntegerTest.mul (0 ms) 52: [ RUN ] SimdIntegerTest.and 52: [ OK ] SimdIntegerTest.and (0 ms) 52: [ RUN ] SimdIntegerTest.andNot 52: [ OK ] SimdIntegerTest.andNot (0 ms) 52: [ RUN ] SimdIntegerTest.or 52: [ OK ] SimdIntegerTest.or (0 ms) 52: [ RUN ] SimdIntegerTest.xor 52: [ OK ] SimdIntegerTest.xor (0 ms) 52: [ RUN ] SimdIntegerTest.extract 52: [ OK ] SimdIntegerTest.extract (0 ms) 52: [ RUN ] SimdIntegerTest.cvtR2I 52: [ OK ] SimdIntegerTest.cvtR2I (0 ms) 52: [ RUN ] SimdIntegerTest.cvttR2I 52: [ OK ] SimdIntegerTest.cvttR2I (0 ms) 52: [ RUN ] SimdIntegerTest.cvtI2R 52: [ OK ] SimdIntegerTest.cvtI2R (0 ms) 52: [ RUN ] SimdIntegerTest.cmpEqAndSelectMask 52: [ OK ] SimdIntegerTest.cmpEqAndSelectMask (0 ms) 52: [ RUN ] SimdIntegerTest.cmpEqAndSelectNotMask 52: [ OK ] SimdIntegerTest.cmpEqAndSelectNotMask (0 ms) 52: [ RUN ] SimdIntegerTest.cmpLt 52: [ OK ] SimdIntegerTest.cmpLt (0 ms) 52: [ RUN ] SimdIntegerTest.testBits 52: [ OK ] SimdIntegerTest.testBits (0 ms) 52: [ RUN ] SimdIntegerTest.andB 52: [ OK ] SimdIntegerTest.andB (0 ms) 52: [ RUN ] SimdIntegerTest.orB 52: [ OK ] SimdIntegerTest.orB (0 ms) 52: [ RUN ] SimdIntegerTest.anyTrue 52: [ OK ] SimdIntegerTest.anyTrue (0 ms) 52: [ RUN ] SimdIntegerTest.blend 52: [ OK ] SimdIntegerTest.blend (0 ms) 52: [ RUN ] SimdIntegerTest.cvtB2IB 52: [ OK ] SimdIntegerTest.cvtB2IB (0 ms) 52: [ RUN ] SimdIntegerTest.cvtIB2B 52: [ OK ] SimdIntegerTest.cvtIB2B (0 ms) 52: [----------] 23 tests from SimdIntegerTest (0 ms total) 52: 52: [----------] 56 tests from SimdMathTest 52: [ RUN ] SimdMathTest.generateTestPointsFloat 52: [ OK ] SimdMathTest.generateTestPointsFloat (0 ms) 52: [ RUN ] SimdMathTest.copysign 52: [ OK ] SimdMathTest.copysign (0 ms) 52: [ RUN ] SimdMathTest.invsqrt 52: [ OK ] SimdMathTest.invsqrt (0 ms) 52: [ RUN ] SimdMathTest.maskzInvsqrt 52: [ OK ] SimdMathTest.maskzInvsqrt (0 ms) 52: [ RUN ] SimdMathTest.invsqrtPair 52: [ OK ] SimdMathTest.invsqrtPair (2 ms) 52: [ RUN ] SimdMathTest.sqrt 52: [ OK ] SimdMathTest.sqrt (0 ms) 52: [ RUN ] SimdMathTest.sqrtUnsafe 52: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 52: [ RUN ] SimdMathTest.inv 52: [ OK ] SimdMathTest.inv (2 ms) 52: [ RUN ] SimdMathTest.maskzInv 52: [ OK ] SimdMathTest.maskzInv (0 ms) 52: [ RUN ] SimdMathTest.cbrt 52: [ OK ] SimdMathTest.cbrt (0 ms) 52: [ RUN ] SimdMathTest.invcbrt 52: [ OK ] SimdMathTest.invcbrt (0 ms) 52: [ RUN ] SimdMathTest.log2 52: [ OK ] SimdMathTest.log2 (0 ms) 52: [ RUN ] SimdMathTest.log 52: [ OK ] SimdMathTest.log (0 ms) 52: [ RUN ] SimdMathTest.exp2 52: [ OK ] SimdMathTest.exp2 (0 ms) 52: [ RUN ] SimdMathTest.exp2Unsafe 52: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 52: [ RUN ] SimdMathTest.exp 52: [ OK ] SimdMathTest.exp (0 ms) 52: [ RUN ] SimdMathTest.expUnsafe 52: [ OK ] SimdMathTest.expUnsafe (0 ms) 52: [ RUN ] SimdMathTest.pow 52: [ OK ] SimdMathTest.pow (0 ms) 52: [ RUN ] SimdMathTest.powUnsafe 52: [ OK ] SimdMathTest.powUnsafe (0 ms) 52: [ RUN ] SimdMathTest.erf 52: [ OK ] SimdMathTest.erf (0 ms) 52: [ RUN ] SimdMathTest.erfc 52: [ OK ] SimdMathTest.erfc (0 ms) 52: [ RUN ] SimdMathTest.sin 52: [ OK ] SimdMathTest.sin (0 ms) 52: [ RUN ] SimdMathTest.cos 52: [ OK ] SimdMathTest.cos (0 ms) 52: [ RUN ] SimdMathTest.tan 52: [ OK ] SimdMathTest.tan (0 ms) 52: [ RUN ] SimdMathTest.asin 52: [ OK ] SimdMathTest.asin (0 ms) 52: [ RUN ] SimdMathTest.acos 52: [ OK ] SimdMathTest.acos (0 ms) 52: [ RUN ] SimdMathTest.atan 52: [ OK ] SimdMathTest.atan (0 ms) 52: [ RUN ] SimdMathTest.atan2 52: [ OK ] SimdMathTest.atan2 (0 ms) 52: [ RUN ] SimdMathTest.pmeForceCorrection 52: [ OK ] SimdMathTest.pmeForceCorrection (0 ms) 52: [ RUN ] SimdMathTest.pmePotentialCorrection 52: [ OK ] SimdMathTest.pmePotentialCorrection (0 ms) 52: [ RUN ] SimdMathTest.invsqrtSingleAccuracy 52: [ OK ] SimdMathTest.invsqrtSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.invsqrtPairSingleAccuracy 52: [ OK ] SimdMathTest.invsqrtPairSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.sqrtSingleAccuracy 52: [ OK ] SimdMathTest.sqrtSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 52: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 52: [ RUN ] SimdMathTest.invSingleAccuracy 52: [ OK ] SimdMathTest.invSingleAccuracy (1 ms) 52: [ RUN ] SimdMathTest.cbrtSingleAccuracy 52: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.invcbrtSingleAccuracy 52: [ OK ] SimdMathTest.invcbrtSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.log2SingleAccuracy 52: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.logSingleAccuracy 52: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.exp2SingleAccuracy 52: [ OK ] SimdMathTest.exp2SingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 52: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 52: [ RUN ] SimdMathTest.expSingleAccuracy 52: [ OK ] SimdMathTest.expSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 52: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 52: [ RUN ] SimdMathTest.powSingleAccuracy 52: [ OK ] SimdMathTest.powSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe 52: [ OK ] SimdMathTest.powSingleAccuracyUnsafe (0 ms) 52: [ RUN ] SimdMathTest.erfSingleAccuracy 52: [ OK ] SimdMathTest.erfSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.erfcSingleAccuracy 52: [ OK ] SimdMathTest.erfcSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.sinSingleAccuracy 52: [ OK ] SimdMathTest.sinSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.cosSingleAccuracy 52: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.tanSingleAccuracy 52: [ OK ] SimdMathTest.tanSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.asinSingleAccuracy 52: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.acosSingleAccuracy 52: [ OK ] SimdMathTest.acosSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.atanSingleAccuracy 52: [ OK ] SimdMathTest.atanSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.atan2SingleAccuracy 52: [ OK ] SimdMathTest.atan2SingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.pmeForceCorrectionSingleAccuracy 52: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 52: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) 52: [----------] 56 tests from SimdMathTest (31 ms total) 52: 52: [----------] 1 test from EmptyArrayRefTest 52: [ RUN ] EmptyArrayRefTest.IsEmpty 52: [ OK ] EmptyArrayRefTest.IsEmpty (0 ms) 52: [----------] 1 test from EmptyArrayRefTest (0 ms total) 52: 52: [----------] 3 tests from ArrayRefTest/0, where TypeParam = gmx::ArrayRef 52: [ RUN ] ArrayRefTest/0.ConstructFromPointersWorks 52: [ OK ] ArrayRefTest/0.ConstructFromPointersWorks (0 ms) 52: [ RUN ] ArrayRefTest/0.ConstructFromArrayRefWorks 52: [ OK ] ArrayRefTest/0.ConstructFromArrayRefWorks (0 ms) 52: [ RUN ] ArrayRefTest/0.ConstructFromArrayWorks 52: [ OK ] ArrayRefTest/0.ConstructFromArrayWorks (0 ms) 52: [----------] 3 tests from ArrayRefTest/0 (0 ms total) 52: 52: [----------] 3 tests from ArrayRefTest/1, where TypeParam = gmx::ArrayRef 52: [ RUN ] ArrayRefTest/1.ConstructFromPointersWorks 52: [ OK ] ArrayRefTest/1.ConstructFromPointersWorks (0 ms) 52: [ RUN ] ArrayRefTest/1.ConstructFromArrayRefWorks 52: [ OK ] ArrayRefTest/1.ConstructFromArrayRefWorks (0 ms) 52: [ RUN ] ArrayRefTest/1.ConstructFromArrayWorks 52: [ OK ] ArrayRefTest/1.ConstructFromArrayWorks (0 ms) 52: [----------] 3 tests from ArrayRefTest/1 (0 ms total) 52: 52: [----------] 3 tests from ArrayRefTest/2, where TypeParam = gmx::ArrayRef 52: [ RUN ] ArrayRefTest/2.ConstructFromPointersWorks 52: [ OK ] ArrayRefTest/2.ConstructFromPointersWorks (0 ms) 52: [ RUN ] ArrayRefTest/2.ConstructFromArrayRefWorks 52: [ OK ] ArrayRefTest/2.ConstructFromArrayRefWorks (0 ms) 52: [ RUN ] ArrayRefTest/2.ConstructFromArrayWorks 52: [ OK ] ArrayRefTest/2.ConstructFromArrayWorks (0 ms) 52: [----------] 3 tests from ArrayRefTest/2 (0 ms total) 52: 52: [----------] 3 tests from ArrayRefTest/3, where TypeParam = gmx::ArrayRef 52: [ RUN ] ArrayRefTest/3.ConstructFromPointersWorks 52: [ OK ] ArrayRefTest/3.ConstructFromPointersWorks (0 ms) 52: [ RUN ] ArrayRefTest/3.ConstructFromArrayRefWorks 52: [ OK ] ArrayRefTest/3.ConstructFromArrayRefWorks (0 ms) 52: [ RUN ] ArrayRefTest/3.ConstructFromArrayWorks 52: [ OK ] ArrayRefTest/3.ConstructFromArrayWorks (0 ms) 52: [----------] 3 tests from ArrayRefTest/3 (0 ms total) 52: 52: [----------] 1 test from ArrayRefReadWriteTest/0, where TypeParam = gmx::ArrayRef 52: [ RUN ] ArrayRefReadWriteTest/0.Assignment 52: [ OK ] ArrayRefReadWriteTest/0.Assignment (0 ms) 52: [----------] 1 test from ArrayRefReadWriteTest/0 (0 ms total) 52: 52: [----------] 1 test from ArrayRefReadWriteTest/1, where TypeParam = gmx::ArrayRef 52: [ RUN ] ArrayRefReadWriteTest/1.Assignment 52: [ OK ] ArrayRefReadWriteTest/1.Assignment (0 ms) 52: [----------] 1 test from ArrayRefReadWriteTest/1 (0 ms total) 52: 52: [----------] 1 test from ArrayRefArithmeticTest/0, where TypeParam = gmx::ArrayRef 52: [ RUN ] ArrayRefArithmeticTest/0.Basic 52: [ OK ] ArrayRefArithmeticTest/0.Basic (0 ms) 52: [----------] 1 test from ArrayRefArithmeticTest/0 (0 ms total) 52: 52: [----------] 1 test from ArrayRefArithmeticTest/1, where TypeParam = gmx::ArrayRef 52: [ RUN ] ArrayRefArithmeticTest/1.Basic 52: [ OK ] ArrayRefArithmeticTest/1.Basic (0 ms) 52: [----------] 1 test from ArrayRefArithmeticTest/1 (0 ms total) 52: 52: [----------] 3 tests from SimdVectorOperationsTest 52: [ RUN ] SimdVectorOperationsTest.iprod 52: [ OK ] SimdVectorOperationsTest.iprod (0 ms) 52: [ RUN ] SimdVectorOperationsTest.norm2 52: [ OK ] SimdVectorOperationsTest.norm2 (0 ms) 52: [ RUN ] SimdVectorOperationsTest.cprod 52: [ OK ] SimdVectorOperationsTest.cprod (0 ms) 52: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 52: 52: [----------] 32 tests from Simd4FloatingpointTest 52: [ RUN ] Simd4FloatingpointTest.setZero 52: [ OK ] Simd4FloatingpointTest.setZero (0 ms) 52: [ RUN ] Simd4FloatingpointTest.set 52: [ OK ] Simd4FloatingpointTest.set (0 ms) 52: [ RUN ] Simd4FloatingpointTest.add 52: [ OK ] Simd4FloatingpointTest.add (0 ms) 52: [ RUN ] Simd4FloatingpointTest.sub 52: [ OK ] Simd4FloatingpointTest.sub (0 ms) 52: [ RUN ] Simd4FloatingpointTest.mul 52: [ OK ] Simd4FloatingpointTest.mul (0 ms) 52: [ RUN ] Simd4FloatingpointTest.fma 52: [ OK ] Simd4FloatingpointTest.fma (0 ms) 52: [ RUN ] Simd4FloatingpointTest.fms 52: [ OK ] Simd4FloatingpointTest.fms (0 ms) 52: [ RUN ] Simd4FloatingpointTest.fnma 52: [ OK ] Simd4FloatingpointTest.fnma (0 ms) 52: [ RUN ] Simd4FloatingpointTest.fnms 52: [ OK ] Simd4FloatingpointTest.fnms (0 ms) 52: [ RUN ] Simd4FloatingpointTest.abs 52: [ OK ] Simd4FloatingpointTest.abs (0 ms) 52: [ RUN ] Simd4FloatingpointTest.neg 52: [ OK ] Simd4FloatingpointTest.neg (0 ms) 52: [ RUN ] Simd4FloatingpointTest.and 52: [ OK ] Simd4FloatingpointTest.and (0 ms) 52: [ RUN ] Simd4FloatingpointTest.or 52: [ OK ] Simd4FloatingpointTest.or (0 ms) 52: [ RUN ] Simd4FloatingpointTest.xor 52: [ OK ] Simd4FloatingpointTest.xor (0 ms) 52: [ RUN ] Simd4FloatingpointTest.andNot 52: [ OK ] Simd4FloatingpointTest.andNot (0 ms) 52: [ RUN ] Simd4FloatingpointTest.max 52: [ OK ] Simd4FloatingpointTest.max (0 ms) 52: [ RUN ] Simd4FloatingpointTest.min 52: [ OK ] Simd4FloatingpointTest.min (0 ms) 52: [ RUN ] Simd4FloatingpointTest.round 52: [ OK ] Simd4FloatingpointTest.round (0 ms) 52: [ RUN ] Simd4FloatingpointTest.trunc 52: [ OK ] Simd4FloatingpointTest.trunc (0 ms) 52: [ RUN ] Simd4FloatingpointTest.gmxSimd4RsqrtR 52: [ OK ] Simd4FloatingpointTest.gmxSimd4RsqrtR (0 ms) 52: [ RUN ] Simd4FloatingpointTest.cmpEqAndSelectByMask 52: [ OK ] Simd4FloatingpointTest.cmpEqAndSelectByMask (0 ms) 52: [ RUN ] Simd4FloatingpointTest.selectByNotMask 52: [ OK ] Simd4FloatingpointTest.selectByNotMask (0 ms) 52: [ RUN ] Simd4FloatingpointTest.cmpNe 52: [ OK ] Simd4FloatingpointTest.cmpNe (0 ms) 52: [ RUN ] Simd4FloatingpointTest.cmpLe 52: [ OK ] Simd4FloatingpointTest.cmpLe (0 ms) 52: [ RUN ] Simd4FloatingpointTest.cmpLt 52: [ OK ] Simd4FloatingpointTest.cmpLt (0 ms) 52: [ RUN ] Simd4FloatingpointTest.andB 52: [ OK ] Simd4FloatingpointTest.andB (0 ms) 52: [ RUN ] Simd4FloatingpointTest.orB 52: [ OK ] Simd4FloatingpointTest.orB (0 ms) 52: [ RUN ] Simd4FloatingpointTest.anyTrue 52: [ OK ] Simd4FloatingpointTest.anyTrue (0 ms) 52: [ RUN ] Simd4FloatingpointTest.blend 52: [ OK ] Simd4FloatingpointTest.blend (0 ms) 52: [ RUN ] Simd4FloatingpointTest.reduce 52: [ OK ] Simd4FloatingpointTest.reduce (0 ms) 52: [ RUN ] Simd4FloatingpointTest.dotProduct 52: [ OK ] Simd4FloatingpointTest.dotProduct (0 ms) 52: [ RUN ] Simd4FloatingpointTest.transpose 52: [ OK ] Simd4FloatingpointTest.transpose (0 ms) 52: [----------] 32 tests from Simd4FloatingpointTest (0 ms total) 52: 52: [----------] 2 tests from Simd4MathTest 52: [ RUN ] Simd4MathTest.invsqrt 52: [ OK ] Simd4MathTest.invsqrt (0 ms) 52: [ RUN ] Simd4MathTest.invsqrtSingleAccuracy 52: [ OK ] Simd4MathTest.invsqrtSingleAccuracy (0 ms) 52: [----------] 2 tests from Simd4MathTest (0 ms total) 52: 52: [----------] 1 test from Simd4VectorOperationsTest 52: [ RUN ] Simd4VectorOperationsTest.norm2 52: [ OK ] Simd4VectorOperationsTest.norm2 (0 ms) 52: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 52: 52: [----------] Global test environment tear-down 52: [==========] 288 tests from 22 test suites ran. (33 ms total) 52: [ PASSED ] 288 tests. 52/96 Test #52: SimdUnitTests ................................ Passed 0.33 sec test 53 Start 53: CompatibilityHelpersTests 53: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/compat-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/CompatibilityHelpersTests.xml" 53: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/compat/tests 53: Test timeout computed to be: 30 53: [==========] Running 9 tests from 6 test suites. 53: [----------] Global test environment set-up. 53: [----------] 4 tests from TemplateMPTest 53: [ RUN ] TemplateMPTest.MpWithIndexInt 53: [ OK ] TemplateMPTest.MpWithIndexInt (0 ms) 53: [ RUN ] TemplateMPTest.MpWithIndexIntBad 53: [ OK ] TemplateMPTest.MpWithIndexIntBad (0 ms) 53: [ RUN ] TemplateMPTest.MpWithIndexBool 53: [ OK ] TemplateMPTest.MpWithIndexBool (0 ms) 53: [ RUN ] TemplateMPTest.MpWithIndexEnum 53: [ OK ] TemplateMPTest.MpWithIndexEnum (0 ms) 53: [----------] 4 tests from TemplateMPTest (0 ms total) 53: 53: [----------] 1 test from NotNullConstruction 53: [ RUN ] NotNullConstruction.Works 53: [ OK ] NotNullConstruction.Works (0 ms) 53: [----------] 1 test from NotNullConstruction (0 ms total) 53: 53: [----------] 1 test from NotNullCasting 53: [ RUN ] NotNullCasting.Works 53: [ OK ] NotNullCasting.Works (0 ms) 53: [----------] 1 test from NotNullCasting (0 ms total) 53: 53: [----------] 1 test from NotNullAssignment 53: [ RUN ] NotNullAssignment.Works 53: [ OK ] NotNullAssignment.Works (0 ms) 53: [----------] 1 test from NotNullAssignment (0 ms total) 53: 53: [----------] 1 test from MakeNotNull 53: [ RUN ] MakeNotNull.Works 53: [ OK ] MakeNotNull.Works (0 ms) 53: [----------] 1 test from MakeNotNull (0 ms total) 53: 53: [----------] 1 test from NotNull 53: [ RUN ] NotNull.WorksInContainers 53: [ OK ] NotNull.WorksInContainers (0 ms) 53: [----------] 1 test from NotNull (0 ms total) 53: 53: [----------] Global test environment tear-down 53: [==========] 9 tests from 6 test suites ran. (0 ms total) 53: [ PASSED ] 9 tests. 53/96 Test #53: CompatibilityHelpersTests .................... Passed 0.29 sec test 54 Start 54: GmxAnaTest 54: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/gmxana-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/GmxAnaTest.xml" 54: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests 54: Test timeout computed to be: 600 54: [==========] Running 31 tests from 4 test suites. 54: [----------] Global test environment set-up. 54: [----------] 7 tests from Entropy 54: [ RUN ] Entropy.Schlitter_300_NoLinear 54: [ OK ] Entropy.Schlitter_300_NoLinear (0 ms) 54: [ RUN ] Entropy.Schlitter_300_Linear 54: [ OK ] Entropy.Schlitter_300_Linear (0 ms) 54: [ RUN ] Entropy.QuasiHarmonic_300_NoLinear 54: [ OK ] Entropy.QuasiHarmonic_300_NoLinear (0 ms) 54: [ RUN ] Entropy.QuasiHarmonic_200_NoLinear 54: [ OK ] Entropy.QuasiHarmonic_200_NoLinear (0 ms) 54: [ RUN ] Entropy.QuasiHarmonic_200_Linear 54: [ OK ] Entropy.QuasiHarmonic_200_Linear (0 ms) 54: [ RUN ] Entropy.EntropyCompare_200_Linear 54: [ OK ] Entropy.EntropyCompare_200_Linear (0 ms) 54: [ RUN ] Entropy.EntropyCompare_300_Linear 54: [ OK ] Entropy.EntropyCompare_300_Linear (0 ms) 54: [----------] 7 tests from Entropy (0 ms total) 54: 54: [----------] 2 tests from GmxChiTest 54: [ RUN ] GmxChiTest.gmxchiWorksWithAll 54: Analyzing from residue 1 to residue 11 54: 10 residues with dihedrals found 54: 46 dihedrals found 54: Reading frames from gro file 'First 10 residues from 1AKI t= 0.00000 step= 0', 156 atoms. 54: Reading frame 0 time 0.000 Reading frame 1 time 0.020 Reading frame 2 time 0.040 Last frame 2 time 0.040 54: j after resetting (nr. active dihedrals) = 46 54: Printing phiLYS1.xvg Printing phiVAL2.xvg Printing phiPHE3.xvg Printing phiGLY4.xvg Printing phiARG5.xvg Printing phiCYS6.xvg Printing phiGLU7.xvg Printing phiLEU8.xvg Printing phiALA9.xvg Printing phiALA10.xvg Printing psiLYS1.xvg Printing psiVAL2.xvg Printing psiPHE3.xvg Printing psiGLY4.xvg Printing psiARG5.xvg Printing psiCYS6.xvg Printing psiGLU7.xvg Printing psiLEU8.xvg Printing psiALA9.xvg Printing psiALA10.xvg Printing omegaVAL2.xvg Printing omegaPHE3.xvg Printing omegaGLY4.xvg Printing omegaARG5.xvg Printing omegaCYS6.xvg Printing omegaGLU7.xvg Printing omegaLEU8.xvg Printing omegaALA9.xvg Printing omegaALA10.xvg Printing chi1LYS1.xvg Printing chi1VAL2.xvg Printing chi1PHE3.xvg Printing chi1ARG5.xvg Printing chi1CYS6.xvg Printing chi1GLU7.xvg Printing chi1LEU8.xvg Printing chi2LYS1.xvg Printing chi2PHE3.xvg Printing chi2ARG5.xvg Printing chi2GLU7.xvg Printing chi2LEU8.xvg Printing chi3LYS1.xvg Printing chi3ARG5.xvg Printing chi3GLU7.xvg Printing chi4LYS1.xvg Printing chi4ARG5.xvg 54: Now calculating transitions... 54: Total number of transitions: 0 54: Now printing out transitions and OPs... 54: Now printing out rotamer occupancies... 54: Now calculating Chi product trajectories... 54: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg 54: [ OK ] GmxChiTest.gmxchiWorksWithAll (439 ms) 54: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 54: Analyzing from residue 2 to residue 6 54: 5 residues with dihedrals found 54: 23 dihedrals found 54: Reading frames from gro file 'First 10 residues from 1AKI t= 0.00000 step= 0', 156 atoms. 54: Reading frame 0 time 0.000 Reading frame 1 time 0.020 Reading frame 2 time 0.040 Last frame 2 time 0.040 54: j after resetting (nr. active dihedrals) = 23 54: Printing phiVAL2.xvg Printing phiPHE3.xvg Printing phiGLY4.xvg Printing phiARG5.xvg Printing phiCYS6.xvg Printing psiVAL2.xvg Printing psiPHE3.xvg Printing psiGLY4.xvg Printing psiARG5.xvg Printing psiCYS6.xvg Printing omegaVAL2.xvg Printing omegaPHE3.xvg Printing omegaGLY4.xvg Printing omegaARG5.xvg Printing omegaCYS6.xvg Printing chi1VAL2.xvg Printing chi1PHE3.xvg Printing chi1ARG5.xvg Printing chi1CYS6.xvg Printing chi2PHE3.xvg Printing chi2ARG5.xvg Printing chi3ARG5.xvg Printing chi4ARG5.xvg 54: Now calculating transitions... 54: Total number of transitions: 0 54: Now printing out transitions and OPs... 54: Now printing out rotamer occupancies... 54: Now calculating Chi product trajectories... 54: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg 54: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (200 ms) 54: [----------] 2 tests from GmxChiTest (711 ms total) 54: 54: [----------] 10 tests from MindistTest 54: [ RUN ] MindistTest.mindistWorksWithSingleAtoms 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements 54: Group 2 ( atom3) has 1 elements 54: Group 3 ( atoms12) has 2 elements 54: Group 4 ( atoms23) has 2 elements 54: Group 5 ( atoms123) has 3 elements 54: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' 54: [ OK ] MindistTest.mindistWorksWithSingleAtoms (3 ms) 54: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements 54: Group 2 ( atom3) has 1 elements 54: Group 3 ( atoms12) has 2 elements 54: Group 4 ( atoms23) has 2 elements 54: Group 5 ( atoms123) has 3 elements 54: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 2: 'atom3' 54: Selected 3: 'atoms12' 54: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (0 ms) 54: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements 54: Group 2 ( atom3) has 1 elements 54: Group 3 ( atoms12) has 2 elements 54: Group 4 ( atoms23) has 2 elements 54: Group 5 ( atoms123) has 3 elements 54: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' 54: [ OK ] MindistTest.mindistDoesNotPickUpContacts (0 ms) 54: [ RUN ] MindistTest.mindistPicksUpContacts 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements 54: Group 2 ( atom3) has 1 elements 54: Group 3 ( atoms12) has 2 elements 54: Group 4 ( atoms23) has 2 elements 54: Group 5 ( atoms123) has 3 elements 54: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' 54: [ OK ] MindistTest.mindistPicksUpContacts (0 ms) 54: [ RUN ] MindistTest.ngWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements 54: Group 2 ( atom3) has 1 elements 54: Group 3 ( atoms12) has 2 elements 54: Group 4 ( atoms23) has 2 elements 54: Group 5 ( atoms123) has 3 elements 54: Select a group: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' 54: Selected 2: 'atom3' 54: [ OK ] MindistTest.ngWorks (0 ms) 54: [ RUN ] MindistTest.groupWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements 54: Group 2 ( atom3) has 1 elements 54: Group 3 ( atoms12) has 2 elements 54: Group 4 ( atoms23) has 2 elements 54: Group 5 ( atoms123) has 3 elements 54: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 3: 'atoms12' 54: Selected 2: 'atom3' 54: [ OK ] MindistTest.groupWorks (0 ms) 54: [ RUN ] MindistTest.maxDistWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements 54: Group 2 ( atom3) has 1 elements 54: Group 3 ( atoms12) has 2 elements 54: Group 4 ( atoms23) has 2 elements 54: Group 5 ( atoms123) has 3 elements 54: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 2: 'atom3' 54: Selected 3: 'atoms12' 54: [ OK ] MindistTest.maxDistWorks (0 ms) 54: [ RUN ] MindistTest.noPbcWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements 54: Group 2 ( atom3) has 1 elements 54: Group 3 ( atoms12) has 2 elements 54: Group 4 ( atoms23) has 2 elements 54: Group 5 ( atoms123) has 3 elements 54: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' 54: [ OK ] MindistTest.noPbcWorks (0 ms) 54: [ RUN ] MindistTest.resPerTimeWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements 54: Group 2 ( atom3) has 1 elements 54: Group 3 ( atoms12) has 2 elements 54: Group 4 ( atoms23) has 2 elements 54: Group 5 ( atoms123) has 3 elements 54: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 3: 'atoms12' 54: Selected 2: 'atom3' 54: [ OK ] MindistTest.resPerTimeWorks (0 ms) 54: [ RUN ] MindistTest.matrixWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements 54: Group 2 ( atom3) has 1 elements 54: Group 3 ( atoms12) has 2 elements 54: Group 4 ( atoms23) has 2 elements 54: Group 5 ( atoms123) has 3 elements 54: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 5: 'atoms123' 54: Special case: making distance matrix between all atoms in group atoms123 54: [ OK ] MindistTest.matrixWorks (0 ms) 54: [----------] 10 tests from MindistTest (10 ms total) 54: 54: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements 54: Group 2 ( SOL) has 6 elements 54: Select a group: trr version: GMX_trn_file (single precision) 54: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' 54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (1 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements 54: Group 2 ( SOL) has 6 elements 54: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' 54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (0 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements 54: Group 2 ( SOL) has 6 elements 54: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 54: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' 54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements 54: Group 2 ( SOL) has 6 elements 54: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 54: Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' 54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (0 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements 54: Group 2 ( SOL) has 6 elements 54: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' 54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (1 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements 54: Group 2 ( SOL) has 6 elements 54: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' 54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (1 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements 54: Group 2 ( SOL) has 6 elements 54: Select a group: Reading frame 0 time 0.000 54: WARNING: If there are molecules in the input trajectory file 54: that are broken across periodic boundaries, they 54: cannot be made whole (or treated as whole) without 54: you providing a run input file. 54: 54: Reading frame 1 time 1.000 Last frame 1 time 1.000 54: 54: WARNING: Masses and atomic (Van der Waals) radii will be guessed 54: based on residue and atom names, since they could not be 54: definitively assigned from the information in your input 54: files. These guessed numbers might deviate from the mass 54: and radius of the atom type. Please check the output 54: files if necessary. Note, that this functionality may 54: be removed in a future GROMACS version. Please, consider 54: using another file format for your input. 54: 54: Selected 0: 'System' 54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements 54: Group 2 ( SOL) has 6 elements 54: Select a group: Reading frame 0 time 0.000 54: WARNING: If there are molecules in the input trajectory file 54: that are broken across periodic boundaries, they 54: cannot be made whole (or treated as whole) without 54: you providing a run input file. 54: 54: Reading frame 1 time 1.000 Last frame 1 time 1.000 54: 54: WARNING: Masses and atomic (Van der Waals) radii will be guessed 54: based on residue and atom names, since they could not be 54: definitively assigned from the information in your input 54: files. These guessed numbers might deviate from the mass 54: and radius of the atom type. Please check the output 54: files if necessary. Note, that this functionality may 54: be removed in a future GROMACS version. Please, consider 54: using another file format for your input. 54: 54: Selected 0: 'System' 54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (1 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements 54: Group 2 ( SOL) has 6 elements 54: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 54: Reading frame 0 time 0.000 54: WARNING: If there are molecules in the input trajectory file 54: that are broken across periodic boundaries, they 54: cannot be made whole (or treated as whole) without 54: you providing a run input file. 54: 54: Reading frame 1 time 1.000 Last frame 1 time 1.000 54: 54: WARNING: Masses and atomic (Van der Waals) radii will be guessed 54: based on residue and atom names, since they could not be 54: definitively assigned from the information in your input 54: files. These guessed numbers might deviate from the mass 54: and radius of the atom type. Please check the output 54: files if necessary. Note, that this functionality may 54: be removed in a future GROMACS version. Please, consider 54: using another file format for your input. 54: 54: Selected 0: 'System' 54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (1 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements 54: Group 2 ( SOL) has 6 elements 54: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 54: WARNING: If there are molecules in the input trajectory file 54: that are broken across periodic boundaries, they 54: cannot be made whole (or treated as whole) without 54: you providing a run input file. 54: 54: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 54: Reading frame 1 time 1.000 Last frame 1 time 1.000 54: 54: WARNING: Masses and atomic (Van der Waals) radii will be guessed 54: based on residue and atom names, since they could not be 54: definitively assigned from the information in your input 54: files. These guessed numbers might deviate from the mass 54: and radius of the atom type. Please check the output 54: files if necessary. Note, that this functionality may 54: be removed in a future GROMACS version. Please, consider 54: using another file format for your input. 54: 54: Selected 0: 'System' 54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (1 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements 54: Group 2 ( SOL) has 6 elements 54: Select a group: Reading frame 0 time 0.000 54: WARNING: If there are molecules in the input trajectory file 54: that are broken across periodic boundaries, they 54: cannot be made whole (or treated as whole) without 54: you providing a run input file. 54: 54: Reading frame 1 time 1.000 Last frame 1 time 1.000 54: 54: WARNING: Masses and atomic (Van der Waals) radii will be guessed 54: based on residue and atom names, since they could not be 54: definitively assigned from the information in your input 54: files. These guessed numbers might deviate from the mass 54: and radius of the atom type. Please check the output 54: files if necessary. Note, that this functionality may 54: be removed in a future GROMACS version. Please, consider 54: using another file format for your input. 54: 54: Selected 0: 'System' 54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements 54: Group 2 ( SOL) has 6 elements 54: Select a group: Reading frame 0 time 0.000 54: WARNING: If there are molecules in the input trajectory file 54: that are broken across periodic boundaries, they 54: cannot be made whole (or treated as whole) without 54: you providing a run input file. 54: 54: Reading frame 1 time 1.000 Last frame 1 time 1.000 54: 54: WARNING: Masses and atomic (Van der Waals) radii will be guessed 54: based on residue and atom names, since they could not be 54: definitively assigned from the information in your input 54: files. These guessed numbers might deviate from the mass 54: and radius of the atom type. Please check the output 54: files if necessary. Note, that this functionality may 54: be removed in a future GROMACS version. Please, consider 54: using another file format for your input. 54: 54: Selected 0: 'System' 54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (2 ms) 54: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (16 ms total) 54: 54: [----------] Global test environment tear-down 54: [==========] 31 tests from 4 test suites ran. (739 ms total) 54: [ PASSED ] 31 tests. 54/96 Test #54: GmxAnaTest ................................... Passed 1.04 sec test 55 Start 55: GmxPreprocessTests 55: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/gmxpreprocess-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/GmxPreprocessTests.xml" 55: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests 55: Test timeout computed to be: 1920 55: [==========] Running 260 tests from 16 test suites. 55: [----------] Global test environment set-up. 55: [----------] 1 test from ConvertInteractionsTest 55: [ RUN ] ConvertInteractionsTest.DoingNothingWorks 55: [ OK ] ConvertInteractionsTest.DoingNothingWorks (0 ms) 55: [----------] 1 test from ConvertInteractionsTest (0 ms total) 55: 55: [----------] 4 tests from GenconfTest 55: [ RUN ] GenconfTest.nbox_Works 55: [ OK ] GenconfTest.nbox_Works (0 ms) 55: [ RUN ] GenconfTest.nbox_norenumber_Works 55: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 55: [ RUN ] GenconfTest.nbox_dist_Works 55: [ OK ] GenconfTest.nbox_dist_Works (0 ms) 55: [ RUN ] GenconfTest.nbox_rot_Works 55: center of geometry: 1.733667, 1.477000, 0.905167 55: center of geometry: 1.733667, 1.477000, 0.905167 55: center of geometry: 1.733667, 1.477000, 0.905167 55: center of geometry: 1.733667, 1.477000, 0.905167 55: center of geometry: 1.733667, 1.477000, 0.905167 55: center of geometry: 1.733667, 1.477000, 0.905167 55: center of geometry: 1.733667, 1.477000, 0.905167 55: center of geometry: 1.733667, 1.477000, 0.905167 55: center of geometry: 1.733667, 1.477000, 0.905167 55: center of geometry: 1.733667, 1.477000, 0.905167 55: center of geometry: 1.733667, 1.477000, 0.905167 55: center of geometry: 1.733667, 1.477000, 0.905167 55: [ OK ] GenconfTest.nbox_rot_Works (0 ms) 55: [----------] 4 tests from GenconfTest (2 ms total) 55: 55: [----------] 2 tests from GenionTest 55: [ RUN ] GenionTest.HighConcentrationIonPlacement 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_input.mdp]: 55: rlist is equal to rvdw and/or rcoulomb: there is no explicit Verlet 55: buffer. The cluster pair list does have a buffering effect, but choosing 55: a larger rlist might be necessary for good energy conservation. 55: 55: 55: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_input.mdp]: 55: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 55: < 0 55: 55: 55: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: 55: Generating 1-4 interactions: fudge = 0.5 55: Number of degrees of freedom in T-Coupling group rest is 1308.00 55: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 55: 55: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_input.mdp]: 55: You are using a plain Coulomb cut-off, which might produce artifacts. 55: You might want to consider using PME electrostatics. 55: 55: 55: 55: There were 4 NOTEs 55: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 55: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 55: Group 0 ( System) has 653 elements 55: Group 1 ( Water) has 648 elements 55: Group 2 ( SOL) has 648 elements 55: Group 3 ( non-Water) has 5 elements 55: Group 4 ( Other) has 5 elements 55: Group 5 ( METH) has 5 elements 55: Select a group: Number of (3-atomic) solvent molecules: 216 55: Using random seed 1997. 55: Replacing solvent molecule 56 (atom 168) with NA 55: Replacing solvent molecule 120 (atom 360) with NA 55: Replacing solvent molecule 182 (atom 546) with NA 55: Replacing solvent molecule 71 (atom 213) with NA 55: Replacing solvent molecule 189 (atom 567) with CL 55: Replacing solvent molecule 54 (atom 162) with CL 55: Replacing solvent molecule 155 (atom 465) with CL 55: Replacing solvent molecule 99 (atom 297) with CL 55: 55: Setting the LD random seed to -185543729 55: 55: Generated 331705 of the 331705 non-bonded parameter combinations 55: 55: Generated 331705 of the 331705 1-4 parameter combinations 55: 55: Excluding 2 bonded neighbours molecule type 'SOL' 55: 55: Excluding 3 bonded neighbours molecule type 'methane' 55: 55: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216_with_methane.gro' 55: Analysing residue names: 55: There are: 216 Water residues 55: There are: 1 Other residues 55: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 55: 55: This run will generate roughly 0 Mb of data 55: Will try to add 4 NA ions and 4 CL ions. 55: Select a continuous group of solvent molecules 55: Selected 1: 'Water' 55: [ OK ] GenionTest.HighConcentrationIonPlacement (232 ms) 55: [ RUN ] GenionTest.NoIonPlacement 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: 55: rlist is equal to rvdw and/or rcoulomb: there is no explicit Verlet 55: buffer. The cluster pair list does have a buffering effect, but choosing 55: a larger rlist might be necessary for good energy conservation. 55: 55: 55: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: 55: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 55: < 0 55: 55: 55: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: 55: Generating 1-4 interactions: fudge = 0.5 55: Number of degrees of freedom in T-Coupling group rest is 1308.00 55: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 55: 55: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: 55: You are using a plain Coulomb cut-off, which might produce artifacts. 55: You might want to consider using PME electrostatics. 55: 55: 55: 55: There were 4 NOTEs 55: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 55: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 55: No ions to add, will just copy input configuration. 55: Setting the LD random seed to -1453361345 55: 55: Generated 331705 of the 331705 non-bonded parameter combinations 55: 55: Generated 331705 of the 331705 1-4 parameter combinations 55: 55: Excluding 2 bonded neighbours molecule type 'SOL' 55: 55: Excluding 3 bonded neighbours molecule type 'methane' 55: 55: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216_with_methane.gro' 55: Analysing residue names: 55: There are: 216 Water residues 55: There are: 1 Other residues 55: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 55: 55: This run will generate roughly 0 Mb of data 55: [ OK ] GenionTest.NoIonPlacement (250 ms) 55: [----------] 2 tests from GenionTest (483 ms total) 55: 55: [----------] 1 test from GenRestrTest 55: [ RUN ] GenRestrTest.SimpleRestraintsGenerated 55: 55: Reading structure file 55: Group 0 ( System) has 156 elements 55: Group 1 ( Protein) has 156 elements 55: Group 2 ( Protein-H) has 75 elements 55: Group 3 ( C-alpha) has 10 elements 55: Group 4 ( Backbone) has 30 elements 55: Group 5 ( MainChain) has 40 elements 55: Group 6 ( MainChain+Cb) has 49 elements 55: Group 7 ( MainChain+H) has 52 elements 55: Group 8 ( SideChain) has 104 elements 55: Group 9 ( SideChain-H) has 35 elements 55: Select a group: Select group to position restrain 55: Selected 3: 'C-alpha' 55: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) 55: [----------] 1 test from GenRestrTest (1 ms total) 55: 55: [----------] 9 tests from PreprocessingAtomTypesTest 55: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate 55: [ OK ] PreprocessingAtomTypesTest.EmptyOnCreate (0 ms) 55: [ RUN ] PreprocessingAtomTypesTest.IndexOutOfRangeInvalid 55: [ OK ] PreprocessingAtomTypesTest.IndexOutOfRangeInvalid (0 ms) 55: [ RUN ] PreprocessingAtomTypesTest.AddTypeWorks 55: [ OK ] PreprocessingAtomTypesTest.AddTypeWorks (0 ms) 55: [ RUN ] PreprocessingAtomTypesTest.AddMultipleTypesWorks 55: [ OK ] PreprocessingAtomTypesTest.AddMultipleTypesWorks (0 ms) 55: [ RUN ] PreprocessingAtomTypesTest.CannotAddDuplicateEntry 55: [ OK ] PreprocessingAtomTypesTest.CannotAddDuplicateEntry (0 ms) 55: [ RUN ] PreprocessingAtomTypesTest.CorrectNameFound 55: [ OK ] PreprocessingAtomTypesTest.CorrectNameFound (0 ms) 55: [ RUN ] PreprocessingAtomTypesTest.WrongNameNotFound 55: [ OK ] PreprocessingAtomTypesTest.WrongNameNotFound (0 ms) 55: [ RUN ] PreprocessingAtomTypesTest.CorrectNameFromTypeNumber 55: [ OK ] PreprocessingAtomTypesTest.CorrectNameFromTypeNumber (0 ms) 55: [ RUN ] PreprocessingAtomTypesTest.NoNameFromIncorrectTypeNumber 55: [ OK ] PreprocessingAtomTypesTest.NoNameFromIncorrectTypeNumber (0 ms) 55: [----------] 9 tests from PreprocessingAtomTypesTest (0 ms total) 55: 55: [----------] 10 tests from PreprocessingBondAtomTypeTest 55: [ RUN ] PreprocessingBondAtomTypeTest.EmptyOnCreate 55: [ OK ] PreprocessingBondAtomTypeTest.EmptyOnCreate (0 ms) 55: [ RUN ] PreprocessingBondAtomTypeTest.IndexOutOfRangeInvalid 55: [ OK ] PreprocessingBondAtomTypeTest.IndexOutOfRangeInvalid (0 ms) 55: [ RUN ] PreprocessingBondAtomTypeTest.AddTypeWorks 55: [ OK ] PreprocessingBondAtomTypeTest.AddTypeWorks (0 ms) 55: [ RUN ] PreprocessingBondAtomTypeTest.AddMultipleTypesWorks 55: [ OK ] PreprocessingBondAtomTypeTest.AddMultipleTypesWorks (0 ms) 55: [ RUN ] PreprocessingBondAtomTypeTest.CannotAddDuplicateEntry 55: [ OK ] PreprocessingBondAtomTypeTest.CannotAddDuplicateEntry (0 ms) 55: [ RUN ] PreprocessingBondAtomTypeTest.ReturnsCorrectIndexOnDuplicateType 55: [ OK ] PreprocessingBondAtomTypeTest.ReturnsCorrectIndexOnDuplicateType (0 ms) 55: [ RUN ] PreprocessingBondAtomTypeTest.CorrectNameFound 55: [ OK ] PreprocessingBondAtomTypeTest.CorrectNameFound (0 ms) 55: [ RUN ] PreprocessingBondAtomTypeTest.WrongNameNotFound 55: [ OK ] PreprocessingBondAtomTypeTest.WrongNameNotFound (0 ms) 55: [ RUN ] PreprocessingBondAtomTypeTest.CorrectNameFromTypeNumber 55: [ OK ] PreprocessingBondAtomTypeTest.CorrectNameFromTypeNumber (0 ms) 55: [ RUN ] PreprocessingBondAtomTypeTest.NoNameFromIncorrectTypeNumber 55: [ OK ] PreprocessingBondAtomTypeTest.NoNameFromIncorrectTypeNumber (0 ms) 55: [----------] 10 tests from PreprocessingBondAtomTypeTest (0 ms total) 55: 55: [----------] 3 tests from GromppDirectiveTest 55: [ RUN ] GromppDirectiveTest.edgeCaseAtomTypeNames 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 55: 55: NOTE 1 [file directives.top, line 59]: 55: In moleculetype 'A' 2 atoms are not bound by a potential or constraint to 55: any other atom in the same moleculetype. Although technically this might 55: not cause issues in a simulation, this often means that the user forgot 55: to add a bond/potential/constraint or put multiple molecules in the same 55: moleculetype definition by mistake. Run with -v to get information for 55: each atom. 55: 55: Number of degrees of freedom in T-Coupling group rest is 9.00 55: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 55: 55: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.mdp]: 55: NVE simulation: will use the initial temperature of 300.000 K for 55: determining the Verlet buffer size 55: 55: 55: There were 2 NOTEs 55: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 55: Setting the LD random seed to -114102531 55: 55: Generated 10 of the 10 non-bonded parameter combinations 55: 55: Generated 10 of the 10 1-4 parameter combinations 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: 55: Setting gen_seed to -137388851 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: 55: There are: 1 Other residues 55: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 55: 55: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 55: 55: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 55: 55: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 55: 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data 55: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (196 ms) 55: [ RUN ] GromppDirectiveTest.NoteOnDihedralNotSumToZero 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 55: 55: NOTE 1 [file directives.top, line 59]: 55: 1 dihedrals with function type 3 (Ryckaert-Bellemans or Fourier) have 55: coefficients that do not sum to zero. This does not affect the simulation 55: and can be ignored, unless you are comparing potential energy values with 55: other force field ports and/or MD software. 55: First such dihedral in molecule A, involving atoms 0 2 1 3 55: 55: 55: NOTE 2 [file directives.top, line 59]: 55: In moleculetype 'A' 2 atoms are not bound by a potential or constraint to 55: any other atom in the same moleculetype. Although technically this might 55: not cause issues in a simulation, this often means that the user forgot 55: to add a bond/potential/constraint or put multiple molecules in the same 55: moleculetype definition by mistake. Run with -v to get information for 55: each atom. 55: 55: Number of degrees of freedom in T-Coupling group rest is 9.00 55: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 55: 55: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_NoteOnDihedralNotSumToZero_directives.mdp]: 55: NVE simulation: will use the initial temperature of 300.000 K for 55: determining the Verlet buffer size 55: 55: 55: There were 3 NOTEs 55: Setting the LD random seed to 1205303223 55: 55: Generated 10 of the 10 non-bonded parameter combinations 55: 55: Generated 10 of the 10 1-4 parameter combinations 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: 55: Setting gen_seed to -539140155 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: 55: There are: 1 Other residues 55: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 55: 55: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 55: 55: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 55: 55: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 55: 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data 55: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (219 ms) 55: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy 55: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (0 ms) 55: [----------] 3 tests from GromppDirectiveTest (416 ms total) 55: 55: [----------] 6 tests from InsertMoleculesTest 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration 55: Reading solute configuration 55: Initialising inter-atomic distances... 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed 55: based on residue and atom names, since they could not be 55: definitively assigned from the information in your input 55: files. These guessed numbers might deviate from the mass 55: and radius of the atom type. Please check the output 55: files if necessary. Note, that this functionality may 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: 55: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 55: from the source below. This means the results may be different 55: compared to previous GROMACS versions. 55: 55: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 55: A. Bondi 55: van der Waals Volumes and Radii 55: J. Phys. Chem. (1964) 55: DOI: 10.1021/j100785a001 55: -------- -------- --- Thank You --- -------- -------- 55: 55: Using random seed 1997 55: Try 1 success (now 8 atoms)! 55: 55: Added 1 molecules (out of 1 requested) 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 55: 55: Output configuration contains 8 atoms in 4 residues 55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (2 ms) 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 55: Initialising inter-atomic distances... 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed 55: based on residue and atom names, since they could not be 55: definitively assigned from the information in your input 55: files. These guessed numbers might deviate from the mass 55: and radius of the atom type. Please check the output 55: files if necessary. Note, that this functionality may 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: 55: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 55: from the source below. This means the results may be different 55: compared to previous GROMACS versions. 55: 55: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 55: A. Bondi 55: van der Waals Volumes and Radii 55: J. Phys. Chem. (1964) 55: DOI: 10.1021/j100785a001 55: -------- -------- --- Thank You --- -------- -------- 55: 55: Using random seed 1997 55: Try 1 success (now 2 atoms)! 55: Try 2 success (now 4 atoms)! 55: Try 3 success (now 6 atoms)! 55: Try 4 success (now 8 atoms)! 55: Try 5 success (now 10 atoms)! 55: 55: Added 5 molecules (out of 5 requested) 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 55: 55: Output configuration contains 10 atoms in 10 residues 55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (0 ms) 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration 55: Initialising inter-atomic distances... 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed 55: based on residue and atom names, since they could not be 55: definitively assigned from the information in your input 55: files. These guessed numbers might deviate from the mass 55: and radius of the atom type. Please check the output 55: files if necessary. Note, that this functionality may 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: 55: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 55: from the source below. This means the results may be different 55: compared to previous GROMACS versions. 55: 55: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 55: A. Bondi 55: van der Waals Volumes and Radii 55: J. Phys. Chem. (1964) 55: DOI: 10.1021/j100785a001 55: -------- -------- --- Thank You --- -------- -------- 55: 55: Using random seed 1997 55: Try 1 success (now 2 atoms)! 55: Try 2 success (now 4 atoms)! 55: Try 3 success (now 6 atoms)! 55: Try 4 success (now 8 atoms)! 55: Try 5 success (now 10 atoms)! 55: 55: Added 5 molecules (out of 5 requested) 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBoxConcentration_out.gro 55: 55: Output configuration contains 10 atoms in 10 residues 55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration (1 ms) 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 55: Reading solute configuration 55: Initialising inter-atomic distances... 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed 55: based on residue and atom names, since they could not be 55: definitively assigned from the information in your input 55: files. These guessed numbers might deviate from the mass 55: and radius of the atom type. Please check the output 55: files if necessary. Note, that this functionality may 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: 55: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 55: from the source below. This means the results may be different 55: compared to previous GROMACS versions. 55: 55: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 55: A. Bondi 55: van der Waals Volumes and Radii 55: J. Phys. Chem. (1964) 55: DOI: 10.1021/j100785a001 55: -------- -------- --- Thank You --- -------- -------- 55: 55: Using random seed 1997 55: Try 1 success (now 8 atoms)! 55: Try 2 success (now 10 atoms)! 55: 55: Added 2 molecules (out of 2 requested) 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 55: 55: Output configuration contains 10 atoms in 4 residues 55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (1 ms) 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 55: Reading solute configuration 55: Initialising inter-atomic distances... 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed 55: based on residue and atom names, since they could not be 55: definitively assigned from the information in your input 55: files. These guessed numbers might deviate from the mass 55: and radius of the atom type. Please check the output 55: files if necessary. Note, that this functionality may 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: 55: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 55: from the source below. This means the results may be different 55: compared to previous GROMACS versions. 55: 55: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 55: A. Bondi 55: van der Waals Volumes and Radii 55: J. Phys. Chem. (1964) 55: DOI: 10.1021/j100785a001 55: -------- -------- --- Thank You --- -------- -------- 55: 55: Using random seed 1997 55: Try 1 success (now 650 atoms)! 55: Try 2 success (now 652 atoms)! 55: Try 3 success (now 654 atoms)! 55: Try 4 success (now 656 atoms)! 55: 55: Added 4 molecules (out of 4 requested) 55: Replaced 8 residues (24 atoms) 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 55: 55: Output configuration contains 632 atoms in 212 residues 55: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (3 ms) 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 55: Initialising inter-atomic distances... 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed 55: based on residue and atom names, since they could not be 55: definitively assigned from the information in your input 55: files. These guessed numbers might deviate from the mass 55: and radius of the atom type. Please check the output 55: files if necessary. Note, that this functionality may 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: 55: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 55: from the source below. This means the results may be different 55: compared to previous GROMACS versions. 55: 55: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 55: A. Bondi 55: van der Waals Volumes and Radii 55: J. Phys. Chem. (1964) 55: DOI: 10.1021/j100785a001 55: -------- -------- --- Thank You --- -------- -------- 55: 55: Using random seed 1997 55: Read 4 positions from file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_5.dat 55: 55: Try 1 success (now 2 atoms)! 55: Try 2 success (now 4 atoms)! 55: Try 3 Try 4 Try 5 Try 6 Try 7 Try 8 Try 9 Try 10 Try 11 Try 12 skipped position (0.990, 2.010, 3.000) 55: Try 13 success (now 6 atoms)! 55: 55: Added 3 molecules (out of 4 requested) 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 55: 55: Output configuration contains 6 atoms in 3 residues 55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) 55: [----------] 6 tests from InsertMoleculesTest (10 ms total) 55: 55: [----------] 3 tests from MassRepartitioning 55: [ RUN ] MassRepartitioning.ValidCaseWorks 55: The smallest mass in the system is 2, setting the minimum mass to 6 55: [ OK ] MassRepartitioning.ValidCaseWorks (0 ms) 55: [ RUN ] MassRepartitioning.UnboundGivesWarning 55: 55: WARNING 1 [file unknown]: 55: The are 1 atoms that have a mass below the mass repartitioning limit but 55: are not bound. These masses cannot be repartitioned. 55: 55: The smallest mass in the system is 2, setting the minimum mass to 6 55: [ OK ] MassRepartitioning.UnboundGivesWarning (0 ms) 55: [ RUN ] MassRepartitioning.LightPartnerGivesError 55: 55: ERROR 1 [file unknown]: 55: Light atoms are bound to at least one atom that has a too low mass for 55: repartitioning 55: 55: The smallest mass in the system is 2, setting the minimum mass to 6 55: [ OK ] MassRepartitioning.LightPartnerGivesError (0 ms) 55: [----------] 3 tests from MassRepartitioning (0 ms total) 55: 55: [----------] 35 tests from GetIrTest 55: [ RUN ] GetIrTest.HandlesDifferentKindsOfMdpLines 55: Ignoring obsolete mdp entry 'title' 55: Replacing old mdp entry 'xtc_grps' by 'compressed-x-grps' 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_HandlesDifferentKindsOfMdpLines_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: 55: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (2 ms) 55: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals 55: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (0 ms) 55: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: 55: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) 55: [ RUN ] GetIrTest.RejectsValueWithoutKey 55: [ OK ] GetIrTest.RejectsValueWithoutKey (0 ms) 55: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue 55: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (0 ms) 55: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: 55: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (1 ms) 55: [ RUN ] GetIrTest.AcceptsEmptyLines 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: 55: [ OK ] GetIrTest.AcceptsEmptyLines (1 ms) 55: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: 55: With MTS, nstcalcenergy = 5 should be a multiple of mts-factor = 2 55: 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: 55: [ OK ] GetIrTest.MtsCheckNstcalcenergy (1 ms) 55: [ RUN ] GetIrTest.MtsCheckNstenergy 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: 55: With MTS, nstenergy = 5 should be a multiple of mts-factor = 2 55: 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: 55: Setting nstcalcenergy (100) equal to nstenergy (5) 55: 55: 55: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: 55: [ OK ] GetIrTest.MtsCheckNstenergy (1 ms) 55: [ RUN ] GetIrTest.MtsCheckNstpcouple 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: 55: Pressure coupling incorrect number of values (I need exactly 1) 55: 55: 55: ERROR 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: 55: Pressure coupling incorrect number of values (I need exactly 1) 55: 55: 55: ERROR 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp]: 55: With multiple time stepping, nstpcouple should be a multiple of 55: mts-factor 55: 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: 55: 55: ERROR 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp]: 55: The Berendsen barostat does not generate any strictly correct ensemble, 55: and should not be used for new production simulations (in our opinion). 55: We recommend using the C-rescale barostat instead. 55: 55: 55: ERROR 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp]: 55: compressibility must be > 0 when using pressure coupling Berendsen 55: 55: 55: [ OK ] GetIrTest.MtsCheckNstpcouple (1 ms) 55: [ RUN ] GetIrTest.MtsCheckNstdhdl 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: 55: With MTS, nstdhdl = 5 should be a multiple of mts-factor = 2 55: 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: 55: Setting nstcalcenergy (100) equal to nstdhdl (5) 55: 55: 55: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: 55: 55: ERROR 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: 55: Lambda state must be set, either with init-lambda-state or with 55: init-lambda 55: 55: [ OK ] GetIrTest.MtsCheckNstdhdl (1 ms) 55: [ RUN ] GetIrTest.MtsCheckSDNotSupported 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckSDNotSupported_input.mdp]: 55: Multiple time stepping is only supported with integrator md 55: 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckSDNotSupported_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: 55: [ OK ] GetIrTest.MtsCheckSDNotSupported (1 ms) 55: [ RUN ] GetIrTest.AcceptsElectricField 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricField_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: 55: [ OK ] GetIrTest.AcceptsElectricField (1 ms) 55: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: 55: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) 55: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: 55: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) 55: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys 55: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (0 ms) 55: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: 55: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) 55: [ RUN ] GetIrTest.RejectsImplicitSolventYes 55: [ OK ] GetIrTest.RejectsImplicitSolventYes (0 ms) 55: [ RUN ] GetIrTest.AcceptsMimic 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: 55: [ OK ] GetIrTest.AcceptsMimic (1 ms) 55: [ RUN ] GetIrTest.AcceptsTransformationCoord 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: 55: pull-coord2 has a non-zero force constant and is also referenced in 55: pull-coord1-expression. Make sure that this is intended. In most use 55: cases, the pull coordinates referenced by a transformation coordinate 55: should have their force constant set to zero. 55: 55: 55: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: 55: [ OK ] GetIrTest.AcceptsTransformationCoord (1 ms) 55: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: 55: pull-coord1 cannot have type 'constraint' and geometry 'transformation' 55: 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: 55: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (1 ms) 55: [ RUN ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp, line 10]: 55: pull-coord2 can not use pull-coord1 in the transformation since this is a 55: constraint 55: 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: 55: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (1 ms) 55: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: 55: pull-coord1-dx cannot be set to zero for pull coordinate of geometry 55: 'transformation' 55: 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: 55: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (1 ms) 55: [ RUN ] GetIrTest.MissingTransformationCoordExpression 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]: 55: pull-coord1-expression not set for pull coordinate of geometry 55: 'transformation' 55: 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: 55: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep 55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta 55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep 55: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta 55: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: 55: With init-lambda = 0 and delta_lambda = 1e-05 and no explicit input, 55: coul-lambdas and vdw-lambdas will be greater than 1 after step 100000 of 55: in total 100001 steps. This is not compatible with using soft-core 55: potentials. 55: 55: 55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: 55: With init-lambda = 1 and delta_lambda = -1e-05, the lambda components 55: won't change anymore after step 100000 until the end of the simulation 55: after 100001 steps. 55: 55: 55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta_input.mdp]: 55: With init-lambda = 1 and delta_lambda = -1e-05, the lambda components 55: won't change anymore after step 100000 until the end of the simulation 55: after 100001 steps. 55: 55: 55: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]: 55: With init-lambda-state = 0 and delta_lambda = 1e-05, the lambda 55: components won't change anymore after step 100000 until the end of the 55: simulation after 100001 steps. 55: 55: 55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: 55: With init-lambda-state = 2 and delta_lambda = -1e-05, the lambda 55: components won't change anymore after step 100000 until the end of the 55: simulation after 100001 steps. 55: 55: 55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep 55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) 55: [----------] 35 tests from GetIrTest (48 ms total) 55: 55: [----------] 6 tests from SolvateTest 55: [ RUN ] SolvateTest.cs_box_Works 55: Reading solvent configuration 55: 55: Initialising inter-atomic distances... 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed 55: based on residue and atom names, since they could not be 55: definitively assigned from the information in your input 55: files. These guessed numbers might deviate from the mass 55: and radius of the atom type. Please check the output 55: files if necessary. Note, that this functionality may 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: 55: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 55: from the source below. This means the results may be different 55: compared to previous GROMACS versions. 55: 55: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 55: A. Bondi 55: van der Waals Volumes and Radii 55: J. Phys. Chem. (1964) 55: DOI: 10.1021/j100785a001 55: -------- -------- --- Thank You --- -------- -------- 55: 55: Generating solvent configuration 55: Will generate new solvent configuration of 1x1x1 boxes 55: Solvent box contains 270 atoms in 90 residues 55: Removed 129 solvent atoms due to solvent-solvent overlap 55: Sorting configuration 55: Found 1 molecule type: 55: SOL ( 3 atoms): 47 residues 55: Generated solvent containing 141 atoms in 47 residues 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_box_Works_out.gro 55: 55: Output configuration contains 141 atoms in 47 residues 55: Volume : 1.331 (nm^3) 55: Density : 1056.36 (g/l) 55: Number of solvent molecules: 47 55: 55: [ OK ] SolvateTest.cs_box_Works (3 ms) 55: [ RUN ] SolvateTest.cs_cp_Works 55: Reading solute configuration 55: Reading solvent configuration 55: 55: Initialising inter-atomic distances... 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed 55: based on residue and atom names, since they could not be 55: definitively assigned from the information in your input 55: files. These guessed numbers might deviate from the mass 55: and radius of the atom type. Please check the output 55: files if necessary. Note, that this functionality may 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: 55: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 55: from the source below. This means the results may be different 55: compared to previous GROMACS versions. 55: 55: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 55: A. Bondi 55: van der Waals Volumes and Radii 55: J. Phys. Chem. (1964) 55: DOI: 10.1021/j100785a001 55: -------- -------- --- Thank You --- -------- -------- 55: 55: Generating solvent configuration 55: Will generate new solvent configuration of 2x2x2 boxes 55: Solvent box contains 3660 atoms in 1220 residues 55: Removed 987 solvent atoms due to solvent-solvent overlap 55: Removed 15 solvent atoms due to solute-solvent overlap 55: Sorting configuration 55: Found 1 molecule type: 55: SOL ( 3 atoms): 886 residues 55: Generated solvent containing 2658 atoms in 886 residues 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_Works_out.gro 55: 55: Output configuration contains 2664 atoms in 888 residues 55: Volume : 27.2709 (nm^3) 55: Density : 974.777 (g/l) 55: Number of solvent molecules: 886 55: 55: [ OK ] SolvateTest.cs_cp_Works (13 ms) 55: [ RUN ] SolvateTest.cs_cp_p_Works 55: Reading solute configuration 55: Reading solvent configuration 55: 55: Initialising inter-atomic distances... 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed 55: based on residue and atom names, since they could not be 55: definitively assigned from the information in your input 55: files. These guessed numbers might deviate from the mass 55: and radius of the atom type. Please check the output 55: files if necessary. Note, that this functionality may 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: 55: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 55: from the source below. This means the results may be different 55: compared to previous GROMACS versions. 55: 55: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 55: A. Bondi 55: van der Waals Volumes and Radii 55: J. Phys. Chem. (1964) 55: DOI: 10.1021/j100785a001 55: -------- -------- --- Thank You --- -------- -------- 55: 55: Generating solvent configuration 55: Will generate new solvent configuration of 2x2x2 boxes 55: Solvent box contains 3660 atoms in 1220 residues 55: Removed 987 solvent atoms due to solvent-solvent overlap 55: Removed 15 solvent atoms due to solute-solvent overlap 55: Sorting configuration 55: Found 1 molecule type: 55: SOL ( 3 atoms): 886 residues 55: Generated solvent containing 2658 atoms in 886 residues 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_out.gro 55: 55: Output configuration contains 2664 atoms in 888 residues 55: Volume : 27.2709 (nm^3) 55: Density : 974.777 (g/l) 55: Number of solvent molecules: 886 55: 55: Processing topology 55: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) 55: [ OK ] SolvateTest.cs_cp_p_Works (117 ms) 55: [ RUN ] SolvateTest.shell_Works 55: Reading solute configuration 55: Reading solvent configuration 55: 55: Initialising inter-atomic distances... 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed 55: based on residue and atom names, since they could not be 55: definitively assigned from the information in your input 55: files. These guessed numbers might deviate from the mass 55: and radius of the atom type. Please check the output 55: files if necessary. Note, that this functionality may 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: 55: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 55: from the source below. This means the results may be different 55: compared to previous GROMACS versions. 55: 55: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 55: A. Bondi 55: van der Waals Volumes and Radii 55: J. Phys. Chem. (1964) 55: DOI: 10.1021/j100785a001 55: -------- -------- --- Thank You --- -------- -------- 55: 55: Generating solvent configuration 55: Will generate new solvent configuration of 2x2x2 boxes 55: Solvent box contains 3660 atoms in 1220 residues 55: Removed 987 solvent atoms due to solvent-solvent overlap 55: Removed 1902 solvent atoms more than 1.000000 nm from solute. 55: Removed 15 solvent atoms due to solute-solvent overlap 55: Sorting configuration 55: Found 1 molecule type: 55: SOL ( 3 atoms): 252 residues 55: Generated solvent containing 756 atoms in 252 residues 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_shell_Works_out.gro 55: 55: Output configuration contains 762 atoms in 254 residues 55: Volume : 27.2709 (nm^3) 55: Density : 279.3 (g/l) 55: Number of solvent molecules: 252 55: 55: [ OK ] SolvateTest.shell_Works (8 ms) 55: [ RUN ] SolvateTest.update_Topology_Works 55: Reading solute configuration 55: Reading solvent configuration 55: 55: Initialising inter-atomic distances... 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed 55: based on residue and atom names, since they could not be 55: definitively assigned from the information in your input 55: files. These guessed numbers might deviate from the mass 55: and radius of the atom type. Please check the output 55: files if necessary. Note, that this functionality may 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: 55: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 55: from the source below. This means the results may be different 55: compared to previous GROMACS versions. 55: 55: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 55: A. Bondi 55: van der Waals Volumes and Radii 55: J. Phys. Chem. (1964) 55: DOI: 10.1021/j100785a001 55: -------- -------- --- Thank You --- -------- -------- 55: 55: Generating solvent configuration 55: Will generate new solvent configuration of 3x3x3 boxes 55: Solvent box contains 14952 atoms in 4984 residues 55: Removed 2787 solvent atoms due to solvent-solvent overlap 55: Removed 30 solvent atoms due to solute-solvent overlap 55: Sorting configuration 55: Found 2 different molecule types: 55: HOH ( 3 atoms): 1876 residues 55: SOL ( 3 atoms): 2169 residues 55: Generated solvent containing 0 atoms in 0 residues 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_out.gro 55: 55: Output configuration contains 12141 atoms in 4047 residues 55: Volume : 125 (nm^3) 55: Density : 968.963 (g/l) 55: Number of solvent molecules: 4045 55: 55: Processing topology 55: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 55: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 55: [ OK ] SolvateTest.update_Topology_Works (92 ms) 55: [ RUN ] SolvateTest.cs_pdb_big_box_Works 55: Reading solvent configuration 55: 55: Initialising inter-atomic distances... 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed 55: based on residue and atom names, since they could not be 55: definitively assigned from the information in your input 55: files. These guessed numbers might deviate from the mass 55: and radius of the atom type. Please check the output 55: files if necessary. Note, that this functionality may 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: 55: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 55: from the source below. This means the results may be different 55: compared to previous GROMACS versions. 55: 55: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 55: A. Bondi 55: van der Waals Volumes and Radii 55: J. Phys. Chem. (1964) 55: DOI: 10.1021/j100785a001 55: -------- -------- --- Thank You --- -------- -------- 55: 55: Generating solvent configuration 55: Will generate new solvent configuration of 2x2x2 boxes 55: Solvent box contains 1218 atoms in 406 residues 55: Removed 555 solvent atoms due to solvent-solvent overlap 55: Sorting configuration 55: Found 1 molecule type: 55: SOL ( 3 atoms): 221 residues 55: Generated solvent containing 663 atoms in 221 residues 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_pdb_big_box_Works_out.gro 55: 55: Output configuration contains 663 atoms in 221 residues 55: Volume : 8 (nm^3) 55: Density : 826.409 (g/l) 55: Number of solvent molecules: 221 55: 55: [ OK ] SolvateTest.cs_pdb_big_box_Works (5 ms) 55: [----------] 6 tests from SolvateTest (239 ms total) 55: 55: [----------] 1 test from TopDirTests 55: [ RUN ] TopDirTests.NamesArrayHasCorrectSize 55: [ OK ] TopDirTests.NamesArrayHasCorrectSize (0 ms) 55: [----------] 1 test from TopDirTests (0 ms total) 55: 55: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Bond 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Bond (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/G96Bond 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/G96Bond (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Morse 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Morse (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Cubic_Bonds 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Cubic_Bonds (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Connect_Bonds 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Connect_Bonds (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Harmonic_Pot_ 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Harmonic_Pot_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/FENE_Bonds 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/FENE_Bonds (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Bonds 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Bonds (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Bonds_NC 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Bonds_NC (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Restraint_Pot_ 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Restraint_Pot_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Angle 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Angle (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/G96Angle 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/G96Angle (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Restr__Angles 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Restr__Angles (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Lin__Angle 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Lin__Angle (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Bond_Cross 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Bond_Cross (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/BA_Cross 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/BA_Cross (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/U_B 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/U_B (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Quartic_Angles 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Quartic_Angles (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Angles 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Angles (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Proper_Dih_ 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Proper_Dih_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Ryckaert_Bell_ 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Ryckaert_Bell_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Restr__Dih_ 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Restr__Dih_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/CBT_Dih_ 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/CBT_Dih_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Fourier_Dih_ 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Fourier_Dih_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Improper_Dih_ 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Improper_Dih_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Per__Imp__Dih_ 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Per__Imp__Dih_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Dih_ 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Dih_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/CMAP_Dih_ 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/CMAP_Dih_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_3_Pol_ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_3_Pol_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_4_Pol_ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_4_Pol_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_Polariz_ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_Polariz_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Nonpolar_Sol_ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Nonpolar_Sol_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ_14 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ_14 (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coulomb_14 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coulomb_14 (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJC_14_q 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJC_14_q (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJC_Pairs_NB 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJC_Pairs_NB (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ__SR_ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ__SR_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Buck_ham__SR_ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Buck_ham__SR_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/B_ham 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/B_ham (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Disper__corr_ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Disper__corr_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coulomb__SR_ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coulomb__SR_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coul 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coul (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/RF_excl_ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/RF_excl_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coul__recip_ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coul__recip_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ_recip_ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ_recip_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/DPD 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/DPD (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Polarization 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Polarization (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Water_Pol_ 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Water_Pol_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Thole_Pol_ 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Thole_Pol_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Anharm__Pol_ 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Anharm__Pol_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Position_Rest_ 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Position_Rest_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Flat_b__P_R_ 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Flat_b__P_R_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dis__Rest_ 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dis__Rest_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/D_R_Viol___nm_ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/D_R_Viol___nm_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Orient__Rest_ 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Orient__Rest_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Ori__R__RMSD 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Ori__R__RMSD (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Angle_Rest_ 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Angle_Rest_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Angle_Rest__Z 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Angle_Rest__Z (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dih__Rest_ 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dih__Rest_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dih__Rest__Vi_ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dih__Rest__Vi_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Constraint 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Constraint (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Constr__No_Co_ 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Constr__No_Co_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Settle 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Settle (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_1 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_1 (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_2 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_2 (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virt__site_2fd 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virt__site_2fd (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_3 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_3 (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virt__site_3fd 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virt__site_3fd (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__site_3fad 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__site_3fad (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__site_3out 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__site_3out (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virt__site_4fd 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virt__site_4fd (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__site_4fdn 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__site_4fdn (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_N 55: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Virtual_site_N (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/COM_Pull_En_ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/COM_Pull_En_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dens__fitting 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dens__fitting (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Quantum_En_ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Quantum_En_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/NN_Potential 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/NN_Potential (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Potential 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Potential (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Kinetic_En_ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Kinetic_En_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Total_Energy 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Total_Energy (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Conserved_En_ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Conserved_En_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Temperature 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Temperature (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__Temp_ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__Temp_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Pres__DC 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Pres__DC (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Pressure 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Pressure (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dH_dl_constr_ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dH_dl_constr_ (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVremain_dl 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVremain_dl (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dEkin_dl 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dEkin_dl (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVcoul_dl 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVcoul_dl (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVvdw_dl 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVvdw_dl (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl (0 ms) 55: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl (0 ms) 55: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (2 ms total) 55: 55: [----------] 45 tests from SinglePeptideFragments/EditconfTest 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 55: 55: Select a group for output: 55: Group 0 ( two_residues) has 23 elements 55: There is one group in the index 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 55: 55: Select a group for output: 55: Group 0 ( two_residues) has 23 elements 55: There is one group in the index 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 55: 55: Select a group for output: 55: Group 0 ( two_residues) has 23 elements 55: There is one group in the index 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 55: 55: Select a group for output: 55: Group 0 ( two_residues) has 23 elements 55: There is one group in the index 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 55: 55: Select a group for output: 55: Group 0 ( two_residues) has 23 elements 55: There is one group in the index 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (0 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 55: 55: Select a group for output: 55: Group 0 ( two_residues) has 23 elements 55: There is one group in the index 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (0 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 55: 55: Select a group for output: 55: Group 0 ( two_residues) has 23 elements 55: There is one group in the index 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 55: 55: Select a group for output: 55: Group 0 ( two_residues) has 23 elements 55: There is one group in the index 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 55: 55: Select a group for output: 55: Group 0 ( two_residues) has 23 elements 55: There is one group in the index 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: shift : -0.814 1.104 2.657 (nm) 55: new center : 3.002 2.736 2.852 (nm) 55: new box vectors : 6.004 5.472 5.704 (nm) 55: new box angles : 90.00 90.00 90.00 (degrees) 55: new box volume : 187.42 (nm^3) 55: 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: shift : -0.814 1.104 2.657 (nm) 55: new center : 3.002 2.736 2.852 (nm) 55: new box vectors : 6.004 5.472 5.704 (nm) 55: new box angles : 90.00 90.00 90.00 (degrees) 55: new box volume : 187.42 (nm^3) 55: 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: shift : -0.814 1.104 2.657 (nm) 55: new center : 3.002 2.736 2.852 (nm) 55: new box vectors : 6.004 5.472 5.704 (nm) 55: new box angles : 90.00 90.00 90.00 (degrees) 55: new box volume : 187.42 (nm^3) 55: 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: shift : -0.814 1.104 2.657 (nm) 55: new center : 3.002 2.736 2.852 (nm) 55: new box vectors : 6.004 5.472 5.704 (nm) 55: new box angles : 90.00 90.00 90.00 (degrees) 55: new box volume : 187.40 (nm^3) 55: 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: shift : -0.814 1.104 2.657 (nm) 55: new center : 3.002 2.736 2.852 (nm) 55: new box vectors : 6.004 5.472 5.704 (nm) 55: new box angles : 90.00 90.00 90.00 (degrees) 55: new box volume : 187.40 (nm^3) 55: 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: shift : -0.814 1.104 2.657 (nm) 55: new center : 3.002 2.736 2.852 (nm) 55: new box vectors : 6.004 5.472 5.704 (nm) 55: new box angles : 90.00 90.00 90.00 (degrees) 55: new box volume : 187.40 (nm^3) 55: 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: shift : -0.814 1.104 2.657 (nm) 55: new center : 3.002 2.736 2.852 (nm) 55: new box vectors : 6.004 5.472 5.704 (nm) 55: new box angles : 90.00 90.00 90.00 (degrees) 55: new box volume : 187.40 (nm^3) 55: 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: shift : -0.814 1.104 2.657 (nm) 55: new center : 3.002 2.736 2.852 (nm) 55: new box vectors : 6.004 5.472 5.704 (nm) 55: new box angles : 90.00 90.00 90.00 (degrees) 55: new box volume : 187.40 (nm^3) 55: 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: shift : -0.814 1.104 2.657 (nm) 55: new center : 3.002 2.736 2.852 (nm) 55: new box vectors : 6.004 5.472 5.704 (nm) 55: new box angles : 90.00 90.00 90.00 (degrees) 55: new box volume : 187.40 (nm^3) 55: 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: new center : 3.816 1.632 0.195 (nm) 55: new box vectors : 5.004 4.472 4.704 (nm) 55: new box angles : 90.00 90.00 90.00 (degrees) 55: new box volume : 105.28 (nm^3) 55: 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: new center : 3.816 1.632 0.195 (nm) 55: new box vectors : 5.004 4.472 4.704 (nm) 55: new box angles : 90.00 90.00 90.00 (degrees) 55: new box volume : 105.28 (nm^3) 55: 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: new center : 3.816 1.632 0.195 (nm) 55: new box vectors : 5.004 4.472 4.704 (nm) 55: new box angles : 90.00 90.00 90.00 (degrees) 55: new box volume : 105.28 (nm^3) 55: 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: new center : 3.816 1.632 0.195 (nm) 55: new box vectors : 5.004 4.472 4.704 (nm) 55: new box angles : 90.00 90.00 90.00 (degrees) 55: new box volume : 105.27 (nm^3) 55: 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: new center : 3.816 1.632 0.195 (nm) 55: new box vectors : 5.004 4.472 4.704 (nm) 55: new box angles : 90.00 90.00 90.00 (degrees) 55: new box volume : 105.27 (nm^3) 55: 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: new center : 3.816 1.632 0.195 (nm) 55: new box vectors : 5.004 4.472 4.704 (nm) 55: new box angles : 90.00 90.00 90.00 (degrees) 55: new box volume : 105.27 (nm^3) 55: 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: new center : 3.816 1.632 0.195 (nm) 55: new box vectors : 5.004 4.472 4.704 (nm) 55: new box angles : 90.00 90.00 90.00 (degrees) 55: new box volume : 105.27 (nm^3) 55: 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: new center : 3.816 1.632 0.195 (nm) 55: new box vectors : 5.004 4.472 4.704 (nm) 55: new box angles : 90.00 90.00 90.00 (degrees) 55: new box volume : 105.27 (nm^3) 55: 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found 55: system size : 2.004 1.472 1.704 (nm) 55: center : 3.816 1.632 0.195 (nm) 55: box vectors : 8.056 5.637 7.445 (nm) 55: box angles : 90.00 90.00 90.00 (degrees) 55: box volume : 338.10 (nm^3) 55: new center : 3.816 1.632 0.195 (nm) 55: new box vectors : 5.004 4.472 4.704 (nm) 55: new box angles : 90.00 90.00 90.00 (degrees) 55: new box volume : 105.27 (nm^3) 55: 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (1 ms) 55: [----------] 45 tests from SinglePeptideFragments/EditconfTest (76 ms total) 55: 55: [----------] 16 tests from CorrectVelocity/MaxwellTest 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/1 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/2 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/3 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/4 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/5 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/6 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/7 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/8 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/9 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/10 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/10 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/11 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/12 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/13 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/14 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) 55: [----------] 16 tests from CorrectVelocity/MaxwellTest (10 ms total) 55: 55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 55: 55: NOTE 1 [file directives-cmap.top, line 114]: 55: In moleculetype 'A' 5 atoms are not bound by a potential or constraint to 55: any other atom in the same moleculetype. Although technically this might 55: not cause issues in a simulation, this often means that the user forgot 55: to add a bond/potential/constraint or put multiple molecules in the same 55: moleculetype definition by mistake. Run with -v to get information for 55: each atom. 55: 55: Number of degrees of freedom in T-Coupling group rest is 12.00 55: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 55: 55: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/CMAPDefinesAndErrors_GromppDirectiveTest_AcceptValidAndErrorOnInvalidCMAP_2_directives-cmap.mdp]: 55: NVE simulation: will use the initial temperature of 300.000 K for 55: determining the Verlet buffer size 55: 55: 55: There were 2 NOTEs 55: Setting the LD random seed to -235420724 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: 55: Generated 3 of the 3 1-4 parameter combinations 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: 55: Setting gen_seed to 1711274455 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: 55: There are: 1 Other residues 55: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 55: 55: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 55: 55: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 55: 55: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 55: 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (3 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 55: 55: NOTE 1 [file directives-cmap.top, line 114]: 55: In moleculetype 'A' 5 atoms are not bound by a potential or constraint to 55: any other atom in the same moleculetype. Although technically this might 55: not cause issues in a simulation, this often means that the user forgot 55: to add a bond/potential/constraint or put multiple molecules in the same 55: moleculetype definition by mistake. Run with -v to get information for 55: each atom. 55: 55: Number of degrees of freedom in T-Coupling group rest is 12.00 55: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 55: 55: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/CMAPDefinesAndErrors_GromppDirectiveTest_AcceptValidAndErrorOnInvalidCMAP_3_directives-cmap.mdp]: 55: NVE simulation: will use the initial temperature of 300.000 K for 55: determining the Verlet buffer size 55: 55: 55: There were 2 NOTEs 55: Setting the LD random seed to -716310177 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: 55: Generated 3 of the 3 1-4 parameter combinations 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: 55: Setting gen_seed to -524291 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: 55: There are: 1 Other residues 55: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 55: 55: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 55: 55: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 55: 55: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 55: 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (119 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 55: 55: NOTE 1 [file directives-cmap.top, line 114]: 55: In moleculetype 'A' 5 atoms are not bound by a potential or constraint to 55: any other atom in the same moleculetype. Although technically this might 55: not cause issues in a simulation, this often means that the user forgot 55: to add a bond/potential/constraint or put multiple molecules in the same 55: moleculetype definition by mistake. Run with -v to get information for 55: each atom. 55: 55: Number of degrees of freedom in T-Coupling group rest is 12.00 55: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 55: 55: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/CMAPDefinesAndErrors_GromppDirectiveTest_AcceptValidAndErrorOnInvalidCMAP_4_directives-cmap.mdp]: 55: NVE simulation: will use the initial temperature of 300.000 K for 55: determining the Verlet buffer size 55: 55: 55: There were 2 NOTEs 55: Setting the LD random seed to -43012097 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: 55: Generated 3 of the 3 1-4 parameter combinations 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: 55: Setting gen_seed to -409997 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: 55: There are: 1 Other residues 55: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 55: 55: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 55: 55: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 55: 55: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 55: 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (3 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 55: 55: NOTE 1 [file directives-cmap.top, line 114]: 55: In moleculetype 'A' 5 atoms are not bound by a potential or constraint to 55: any other atom in the same moleculetype. Although technically this might 55: not cause issues in a simulation, this often means that the user forgot 55: to add a bond/potential/constraint or put multiple molecules in the same 55: moleculetype definition by mistake. Run with -v to get information for 55: each atom. 55: 55: Number of degrees of freedom in T-Coupling group rest is 12.00 55: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 55: 55: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/CMAPDefinesAndErrors_GromppDirectiveTest_AcceptValidAndErrorOnInvalidCMAP_5_directives-cmap.mdp]: 55: NVE simulation: will use the initial temperature of 300.000 K for 55: determining the Verlet buffer size 55: 55: 55: There were 2 NOTEs 55: Setting the LD random seed to 1073577471 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: 55: Generated 3 of the 3 1-4 parameter combinations 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: 55: Setting gen_seed to -134746113 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: 55: There are: 1 Other residues 55: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 55: 55: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 55: 55: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 55: 55: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 55: 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (2 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 55: 55: NOTE 1 [file directives-cmap.top, line 114]: 55: In moleculetype 'A' 5 atoms are not bound by a potential or constraint to 55: any other atom in the same moleculetype. Although technically this might 55: not cause issues in a simulation, this often means that the user forgot 55: to add a bond/potential/constraint or put multiple molecules in the same 55: moleculetype definition by mistake. Run with -v to get information for 55: each atom. 55: 55: Number of degrees of freedom in T-Coupling group rest is 12.00 55: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 55: 55: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/CMAPDefinesAndErrors_GromppDirectiveTest_AcceptValidAndErrorOnInvalidCMAP_16_directives-cmap.mdp]: 55: NVE simulation: will use the initial temperature of 300.000 K for 55: determining the Verlet buffer size 55: 55: 55: There were 2 NOTEs 55: Setting the LD random seed to 1995805687 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: 55: Generated 3 of the 3 1-4 parameter combinations 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: 55: Setting gen_seed to -1112942192 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: 55: There are: 1 Other residues 55: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 55: 55: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 55: 55: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 55: 55: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 55: 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (2 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 55: 55: NOTE 1 [file directives-cmap.top, line 114]: 55: In moleculetype 'A' 5 atoms are not bound by a potential or constraint to 55: any other atom in the same moleculetype. Although technically this might 55: not cause issues in a simulation, this often means that the user forgot 55: to add a bond/potential/constraint or put multiple molecules in the same 55: moleculetype definition by mistake. Run with -v to get information for 55: each atom. 55: 55: Number of degrees of freedom in T-Coupling group rest is 12.00 55: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 55: 55: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/CMAPDefinesAndErrors_GromppDirectiveTest_AcceptValidAndErrorOnInvalidCMAP_17_directives-cmap.mdp]: 55: NVE simulation: will use the initial temperature of 300.000 K for 55: determining the Verlet buffer size 55: 55: 55: There were 2 NOTEs 55: Setting the LD random seed to -1075658766 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: 55: Generated 3 of the 3 1-4 parameter combinations 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: 55: Setting gen_seed to -1082459489 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: 55: There are: 1 Other residues 55: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 55: 55: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 55: 55: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 55: 55: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 55: 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (2 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 55: 55: NOTE 1 [file directives-cmap.top, line 114]: 55: In moleculetype 'A' 5 atoms are not bound by a potential or constraint to 55: any other atom in the same moleculetype. Although technically this might 55: not cause issues in a simulation, this often means that the user forgot 55: to add a bond/potential/constraint or put multiple molecules in the same 55: moleculetype definition by mistake. Run with -v to get information for 55: each atom. 55: 55: Number of degrees of freedom in T-Coupling group rest is 12.00 55: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 55: 55: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/CMAPDefinesAndErrors_GromppDirectiveTest_AcceptValidAndErrorOnInvalidCMAP_21_directives-cmap.mdp]: 55: NVE simulation: will use the initial temperature of 300.000 K for 55: determining the Verlet buffer size 55: 55: 55: There were 2 NOTEs 55: Setting the LD random seed to 1861744627 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: 55: Generated 3 of the 3 1-4 parameter combinations 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: 55: Setting gen_seed to 1421605737 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: 55: There are: 1 Other residues 55: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 55: 55: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 55: 55: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 55: 55: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 55: 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (2 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (0 ms) 55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (139 ms total) 55: 55: [----------] Global test environment tear-down 55: [==========] 260 tests from 16 test suites ran. (1430 ms total) 55: [ PASSED ] 220 tests. 55: [ SKIPPED ] 40 tests, listed below: 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_3_Pol_ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_4_Pol_ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_Polariz_ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Nonpolar_Sol_ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coulomb_14 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ__SR_ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Buck_ham__SR_ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/B_ham 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Disper__corr_ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coulomb__SR_ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coul 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/RF_excl_ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Coul__recip_ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/LJ_recip_ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/DPD 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/D_R_Viol___nm_ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Ori__R__RMSD 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dih__Rest__Vi_ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/COM_Pull_En_ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Dens__fitting 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Quantum_En_ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/NN_Potential 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Potential 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Kinetic_En_ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Total_Energy 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Conserved_En_ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Temperature 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Vir__Temp_ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Pres__DC 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/Pressure 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dH_dl_constr_ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVremain_dl 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dEkin_dl 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVcoul_dl 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVvdw_dl 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl 55/96 Test #55: GmxPreprocessTests ........................... Passed 1.72 sec test 56 Start 56: Pdb2gmx1Test 56: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/pdb2gmx1-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/Pdb2gmx1Test.xml" 56: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests 56: Test timeout computed to be: 1920 56: [==========] Running 30 tests from 1 test suite. 56: [----------] Global test environment set-up. 56: [----------] 30 tests from Oplsaa/Pdb2gmxTest 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 25 donors and 23 acceptors were found. 56: There are 41 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Before cleaning: 653 pairs 56: Before cleaning: 663 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 128 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (128 atoms, 16 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 252 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 254, now 254 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 663 dihedrals, 51 impropers, 457 angles 56: 650 pairs, 254 bonds and 0 virtual sites 56: 56: Total mass 1846.112 a.m.u. 56: 56: Total charge -0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 56: 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 30 donors and 22 acceptors were found. 56: There are 36 hydrogen bonds 56: Will use HISE for residue 29 56: Will use HISE for residue 32 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS27 HIS29 56: SG90 NE2111 56: HIS29 NE2111 0.987 56: HIS32 NE2135 1.590 1.155 56: Before cleaning: 748 pairs 56: Before cleaning: 778 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 56: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 149 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (149 atoms, 16 residues) 56: 56: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue THR18 as a starting terminus. 56: 56: Identified residue PHE33 as a ending terminus. 56: Start terminus THR-18: NH3+ 56: End terminus PHE-33: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 281 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 290, now 290 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 778 dihedrals, 72 impropers, 516 angles 56: 736 pairs, 290 bonds and 0 virtual sites 56: 56: Total mass 2088.357 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 56: 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 22 acceptors were found. 56: There are 26 hydrogen bonds 56: Will use HISE for residue 45 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS45 56: NE295 56: MET46 SD102 1.078 56: Before cleaning: 676 pairs 56: Before cleaning: 696 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 56: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 132 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (132 atoms, 16 residues) 56: 56: Identified residue ALA34 as a starting terminus. 56: 56: Identified residue ALA49 as a ending terminus. 56: Start terminus ALA-34: NH3+ 56: End terminus ALA-49: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 255 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 261, now 261 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 696 dihedrals, 56 impropers, 472 angles 56: 667 pairs, 261 bonds and 0 virtual sites 56: 56: Total mass 1861.128 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 56: 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 21 acceptors were found. 56: There are 30 hydrogen bonds 56: Will use HISE for residue 60 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS60 56: NE285 56: CYS62 SG98 0.803 56: Before cleaning: 603 pairs 56: Before cleaning: 618 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 56: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 117 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (117 atoms, 16 residues) 56: 56: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue LYS50 as a starting terminus. 56: 56: Identified residue PRO65 as a ending terminus. 56: Start terminus LYS-50: NH3+ 56: End terminus PRO-65: PRO-COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 228 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 232, now 232 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 618 dihedrals, 48 impropers, 419 angles 56: 597 pairs, 232 bonds and 0 virtual sites 56: 56: Total mass 1662.883 a.m.u. 56: 56: Total charge -0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 56: 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 89 donors and 98 acceptors were found. 56: There are 129 hydrogen bonds 56: Will use HISE for residue 31 56: Will use HISE for residue 51 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS25 HIS31 HIS51 56: SG14 NE264 NE2226 56: HIS31 NE264 1.921 56: HIS51 NE2226 1.498 2.650 56: CYS80 SG477 0.207 1.984 1.570 56: Linking CYS-25 SG-14 and CYS-80 SG-477... 56: Before cleaning: 2499 pairs 56: Before cleaning: 2524 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 56: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 58 488 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 'A' (488 atoms, 58 residues) 56: 56: Identified residue ASN24 as a starting terminus. 56: 56: Identified residue ARG81 as a ending terminus. 56: Start terminus ASN-24: NH3+ 56: End terminus ARG-81: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 58 residues with 936 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 951, now 951 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 2524 dihedrals, 208 impropers, 1704 angles 56: 2469 pairs, 951 bonds and 0 virtual sites 56: 56: Total mass 6908.578 a.m.u. 56: 56: Total charge -6.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 56: 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 25 donors and 23 acceptors were found. 56: There are 41 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Marked 124 virtual sites 56: Added 16 dummy masses 56: Added 26 new constraints 56: Before cleaning: 653 pairs 56: Before cleaning: 663 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 128 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (128 atoms, 16 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 252 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 254, now 254 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 663 dihedrals, 51 impropers, 457 angles 56: 650 pairs, 254 bonds and 130 virtual sites 56: 56: Total mass 1846.112 a.m.u. 56: 56: Total charge -0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 56: 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 30 donors and 22 acceptors were found. 56: There are 36 hydrogen bonds 56: Will use HISE for residue 29 56: Will use HISE for residue 32 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS27 HIS29 56: SG90 NE2111 56: HIS29 NE2111 0.987 56: HIS32 NE2135 1.590 1.155 56: Marked 132 virtual sites 56: Added 10 dummy masses 56: Added 19 new constraints 56: Before cleaning: 748 pairs 56: Before cleaning: 778 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 56: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 149 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (149 atoms, 16 residues) 56: 56: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue THR18 as a starting terminus. 56: 56: Identified residue PHE33 as a ending terminus. 56: Start terminus THR-18: NH3+ 56: End terminus PHE-33: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 281 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 290, now 290 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 778 dihedrals, 72 impropers, 516 angles 56: 736 pairs, 290 bonds and 133 virtual sites 56: 56: Total mass 2088.357 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 56: 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 22 acceptors were found. 56: There are 26 hydrogen bonds 56: Will use HISE for residue 45 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS45 56: NE295 56: MET46 SD102 1.078 56: Marked 123 virtual sites 56: Added 22 dummy masses 56: Added 35 new constraints 56: Before cleaning: 676 pairs 56: Before cleaning: 696 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 56: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 132 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (132 atoms, 16 residues) 56: 56: Identified residue ALA34 as a starting terminus. 56: 56: Identified residue ALA49 as a ending terminus. 56: Start terminus ALA-34: NH3+ 56: End terminus ALA-49: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 255 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 261, now 261 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 696 dihedrals, 56 impropers, 472 angles 56: 667 pairs, 261 bonds and 132 virtual sites 56: 56: Total mass 1861.128 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 56: 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 21 acceptors were found. 56: There are 30 hydrogen bonds 56: Will use HISE for residue 60 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS60 56: NE285 56: CYS62 SG98 0.803 56: Marked 111 virtual sites 56: Added 18 dummy masses 56: Added 31 new constraints 56: Before cleaning: 603 pairs 56: Before cleaning: 618 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 56: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 117 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (117 atoms, 16 residues) 56: 56: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue LYS50 as a starting terminus. 56: 56: Identified residue PRO65 as a ending terminus. 56: Start terminus LYS-50: NH3+ 56: End terminus PRO-65: PRO-COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 228 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 232, now 232 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 618 dihedrals, 48 impropers, 419 angles 56: 597 pairs, 232 bonds and 116 virtual sites 56: 56: Total mass 1662.883 a.m.u. 56: 56: Total charge -0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 56: 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 89 donors and 98 acceptors were found. 56: There are 129 hydrogen bonds 56: Will use HISE for residue 31 56: Will use HISE for residue 51 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS25 HIS31 HIS51 56: SG14 NE264 NE2226 56: HIS31 NE264 1.921 56: HIS51 NE2226 1.498 2.650 56: CYS80 SG477 0.207 1.984 1.570 56: Linking CYS-25 SG-14 and CYS-80 SG-477... 56: Marked 447 virtual sites 56: Added 58 dummy masses 56: Added 101 new constraints 56: Before cleaning: 2499 pairs 56: Before cleaning: 2524 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 56: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 58 488 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 'A' (488 atoms, 58 residues) 56: 56: Identified residue ASN24 as a starting terminus. 56: 56: Identified residue ARG81 as a ending terminus. 56: Start terminus ASN-24: NH3+ 56: End terminus ARG-81: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 58 residues with 936 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 951, now 951 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 2524 dihedrals, 208 impropers, 1704 angles 56: 2469 pairs, 951 bonds and 462 virtual sites 56: 56: Total mass 6908.578 a.m.u. 56: 56: Total charge -6.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 56: 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 25 donors and 23 acceptors were found. 56: There are 41 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Before cleaning: 653 pairs 56: Before cleaning: 663 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 128 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (128 atoms, 16 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 252 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 254, now 254 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 663 dihedrals, 51 impropers, 457 angles 56: 650 pairs, 254 bonds and 0 virtual sites 56: 56: Total mass 1846.112 a.m.u. 56: 56: Total charge -0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 56: 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 30 donors and 22 acceptors were found. 56: There are 36 hydrogen bonds 56: Will use HISE for residue 29 56: Will use HISE for residue 32 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS27 HIS29 56: SG90 NE2111 56: HIS29 NE2111 0.987 56: HIS32 NE2135 1.590 1.155 56: Before cleaning: 748 pairs 56: Before cleaning: 778 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 56: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 149 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (149 atoms, 16 residues) 56: 56: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue THR18 as a starting terminus. 56: 56: Identified residue PHE33 as a ending terminus. 56: Start terminus THR-18: NH3+ 56: End terminus PHE-33: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 281 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 290, now 290 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 778 dihedrals, 72 impropers, 516 angles 56: 736 pairs, 290 bonds and 0 virtual sites 56: 56: Total mass 2088.357 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 56: 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 22 acceptors were found. 56: There are 26 hydrogen bonds 56: Will use HISE for residue 45 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS45 56: NE295 56: MET46 SD102 1.078 56: Before cleaning: 676 pairs 56: Before cleaning: 696 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 56: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 132 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (132 atoms, 16 residues) 56: 56: Identified residue ALA34 as a starting terminus. 56: 56: Identified residue ALA49 as a ending terminus. 56: Start terminus ALA-34: NH3+ 56: End terminus ALA-49: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 255 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 261, now 261 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 696 dihedrals, 56 impropers, 472 angles 56: 667 pairs, 261 bonds and 0 virtual sites 56: 56: Total mass 1861.128 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 56: 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 21 acceptors were found. 56: There are 30 hydrogen bonds 56: Will use HISE for residue 60 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS60 56: NE285 56: CYS62 SG98 0.803 56: Before cleaning: 603 pairs 56: Before cleaning: 618 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 56: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 117 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (117 atoms, 16 residues) 56: 56: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue LYS50 as a starting terminus. 56: 56: Identified residue PRO65 as a ending terminus. 56: Start terminus LYS-50: NH3+ 56: End terminus PRO-65: PRO-COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 228 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 232, now 232 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 618 dihedrals, 48 impropers, 419 angles 56: 597 pairs, 232 bonds and 0 virtual sites 56: 56: Total mass 1662.883 a.m.u. 56: 56: Total charge -0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 56: 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 89 donors and 98 acceptors were found. 56: There are 129 hydrogen bonds 56: Will use HISE for residue 31 56: Will use HISE for residue 51 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS25 HIS31 HIS51 56: SG14 NE264 NE2226 56: HIS31 NE264 1.921 56: HIS51 NE2226 1.498 2.650 56: CYS80 SG477 0.207 1.984 1.570 56: Linking CYS-25 SG-14 and CYS-80 SG-477... 56: Before cleaning: 2499 pairs 56: Before cleaning: 2524 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 56: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 58 488 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 'A' (488 atoms, 58 residues) 56: 56: Identified residue ASN24 as a starting terminus. 56: 56: Identified residue ARG81 as a ending terminus. 56: Start terminus ASN-24: NH3+ 56: End terminus ARG-81: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 58 residues with 936 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 951, now 951 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 2524 dihedrals, 208 impropers, 1704 angles 56: 2469 pairs, 951 bonds and 0 virtual sites 56: 56: Total mass 6908.578 a.m.u. 56: 56: Total charge -6.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 56: 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 25 donors and 23 acceptors were found. 56: There are 41 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Marked 124 virtual sites 56: Added 16 dummy masses 56: Added 26 new constraints 56: Before cleaning: 653 pairs 56: Before cleaning: 663 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 128 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (128 atoms, 16 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 252 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 254, now 254 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 663 dihedrals, 51 impropers, 457 angles 56: 650 pairs, 254 bonds and 130 virtual sites 56: 56: Total mass 1846.112 a.m.u. 56: 56: Total charge -0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 56: 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 30 donors and 22 acceptors were found. 56: There are 36 hydrogen bonds 56: Will use HISE for residue 29 56: Will use HISE for residue 32 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS27 HIS29 56: SG90 NE2111 56: HIS29 NE2111 0.987 56: HIS32 NE2135 1.590 1.155 56: Marked 132 virtual sites 56: Added 10 dummy masses 56: Added 19 new constraints 56: Before cleaning: 748 pairs 56: Before cleaning: 778 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 56: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 149 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (149 atoms, 16 residues) 56: 56: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue THR18 as a starting terminus. 56: 56: Identified residue PHE33 as a ending terminus. 56: Start terminus THR-18: NH3+ 56: End terminus PHE-33: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 281 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 290, now 290 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 778 dihedrals, 72 impropers, 516 angles 56: 736 pairs, 290 bonds and 133 virtual sites 56: 56: Total mass 2088.357 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 56: 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 22 acceptors were found. 56: There are 26 hydrogen bonds 56: Will use HISE for residue 45 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS45 56: NE295 56: MET46 SD102 1.078 56: Marked 123 virtual sites 56: Added 22 dummy masses 56: Added 35 new constraints 56: Before cleaning: 676 pairs 56: Before cleaning: 696 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 56: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 132 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (132 atoms, 16 residues) 56: 56: Identified residue ALA34 as a starting terminus. 56: 56: Identified residue ALA49 as a ending terminus. 56: Start terminus ALA-34: NH3+ 56: End terminus ALA-49: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 255 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 261, now 261 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 696 dihedrals, 56 impropers, 472 angles 56: 667 pairs, 261 bonds and 132 virtual sites 56: 56: Total mass 1861.128 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 56: 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 21 acceptors were found. 56: There are 30 hydrogen bonds 56: Will use HISE for residue 60 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS60 56: NE285 56: CYS62 SG98 0.803 56: Marked 111 virtual sites 56: Added 18 dummy masses 56: Added 31 new constraints 56: Before cleaning: 603 pairs 56: Before cleaning: 618 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 56: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 117 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (117 atoms, 16 residues) 56: 56: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue LYS50 as a starting terminus. 56: 56: Identified residue PRO65 as a ending terminus. 56: Start terminus LYS-50: NH3+ 56: End terminus PRO-65: PRO-COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 228 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 232, now 232 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 618 dihedrals, 48 impropers, 419 angles 56: 597 pairs, 232 bonds and 116 virtual sites 56: 56: Total mass 1662.883 a.m.u. 56: 56: Total charge -0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 56: 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 89 donors and 98 acceptors were found. 56: There are 129 hydrogen bonds 56: Will use HISE for residue 31 56: Will use HISE for residue 51 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS25 HIS31 HIS51 56: SG14 NE264 NE2226 56: HIS31 NE264 1.921 56: HIS51 NE2226 1.498 2.650 56: CYS80 SG477 0.207 1.984 1.570 56: Linking CYS-25 SG-14 and CYS-80 SG-477... 56: Marked 447 virtual sites 56: Added 58 dummy masses 56: Added 101 new constraints 56: Before cleaning: 2499 pairs 56: Before cleaning: 2524 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 56: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 58 488 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 'A' (488 atoms, 58 residues) 56: 56: Identified residue ASN24 as a starting terminus. 56: 56: Identified residue ARG81 as a ending terminus. 56: Start terminus ASN-24: NH3+ 56: End terminus ARG-81: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 58 residues with 936 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 951, now 951 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 2524 dihedrals, 208 impropers, 1704 angles 56: 2469 pairs, 951 bonds and 462 virtual sites 56: 56: Total mass 6908.578 a.m.u. 56: 56: Total charge -6.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 56: 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 25 donors and 23 acceptors were found. 56: There are 41 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Before cleaning: 653 pairs 56: Before cleaning: 663 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 128 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (128 atoms, 16 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 252 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 254, now 254 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 663 dihedrals, 51 impropers, 457 angles 56: 650 pairs, 254 bonds and 0 virtual sites 56: 56: Total mass 1846.112 a.m.u. 56: 56: Total charge -0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 56: 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 30 donors and 22 acceptors were found. 56: There are 36 hydrogen bonds 56: Will use HISE for residue 29 56: Will use HISE for residue 32 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS27 HIS29 56: SG90 NE2111 56: HIS29 NE2111 0.987 56: HIS32 NE2135 1.590 1.155 56: Before cleaning: 748 pairs 56: Before cleaning: 778 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 56: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 149 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (149 atoms, 16 residues) 56: 56: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue THR18 as a starting terminus. 56: 56: Identified residue PHE33 as a ending terminus. 56: Start terminus THR-18: NH3+ 56: End terminus PHE-33: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 281 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 290, now 290 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 778 dihedrals, 72 impropers, 516 angles 56: 736 pairs, 290 bonds and 0 virtual sites 56: 56: Total mass 2088.357 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 56: 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 22 acceptors were found. 56: There are 26 hydrogen bonds 56: Will use HISE for residue 45 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS45 56: NE295 56: MET46 SD102 1.078 56: Before cleaning: 676 pairs 56: Before cleaning: 696 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 56: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 132 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (132 atoms, 16 residues) 56: 56: Identified residue ALA34 as a starting terminus. 56: 56: Identified residue ALA49 as a ending terminus. 56: Start terminus ALA-34: NH3+ 56: End terminus ALA-49: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 255 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 261, now 261 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 696 dihedrals, 56 impropers, 472 angles 56: 667 pairs, 261 bonds and 0 virtual sites 56: 56: Total mass 1861.128 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 56: 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 21 acceptors were found. 56: There are 30 hydrogen bonds 56: Will use HISE for residue 60 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS60 56: NE285 56: CYS62 SG98 0.803 56: Before cleaning: 603 pairs 56: Before cleaning: 618 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 56: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 117 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (117 atoms, 16 residues) 56: 56: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue LYS50 as a starting terminus. 56: 56: Identified residue PRO65 as a ending terminus. 56: Start terminus LYS-50: NH3+ 56: End terminus PRO-65: PRO-COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 228 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 232, now 232 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 618 dihedrals, 48 impropers, 419 angles 56: 597 pairs, 232 bonds and 0 virtual sites 56: 56: Total mass 1662.883 a.m.u. 56: 56: Total charge -0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 56: 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 89 donors and 98 acceptors were found. 56: There are 129 hydrogen bonds 56: Will use HISE for residue 31 56: Will use HISE for residue 51 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS25 HIS31 HIS51 56: SG14 NE264 NE2226 56: HIS31 NE264 1.921 56: HIS51 NE2226 1.498 2.650 56: CYS80 SG477 0.207 1.984 1.570 56: Linking CYS-25 SG-14 and CYS-80 SG-477... 56: Before cleaning: 2499 pairs 56: Before cleaning: 2524 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 56: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 58 488 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 'A' (488 atoms, 58 residues) 56: 56: Identified residue ASN24 as a starting terminus. 56: 56: Identified residue ARG81 as a ending terminus. 56: Start terminus ASN-24: NH3+ 56: End terminus ARG-81: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 58 residues with 936 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 951, now 951 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 2524 dihedrals, 208 impropers, 1704 angles 56: 2469 pairs, 951 bonds and 0 virtual sites 56: 56: Total mass 6908.578 a.m.u. 56: 56: Total charge -6.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 56: 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 25 donors and 23 acceptors were found. 56: There are 41 hydrogen bonds 56: Will use HISE for residue 8 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS3 HIS8 56: SG9 NE251 56: HIS8 NE251 1.055 56: MET12 SD83 0.763 0.990 56: Marked 124 virtual sites 56: Added 16 dummy masses 56: Added 26 new constraints 56: Before cleaning: 653 pairs 56: Before cleaning: 663 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 56: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 128 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (128 atoms, 16 residues) 56: 56: Identified residue ALA2 as a starting terminus. 56: 56: Identified residue SER17 as a ending terminus. 56: Start terminus ALA-2: NH3+ 56: End terminus SER-17: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 252 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 254, now 254 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 663 dihedrals, 51 impropers, 457 angles 56: 650 pairs, 254 bonds and 130 virtual sites 56: 56: Total mass 1846.112 a.m.u. 56: 56: Total charge -0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 56: 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 30 donors and 22 acceptors were found. 56: There are 36 hydrogen bonds 56: Will use HISE for residue 29 56: Will use HISE for residue 32 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS27 HIS29 56: SG90 NE2111 56: HIS29 NE2111 0.987 56: HIS32 NE2135 1.590 1.155 56: Marked 132 virtual sites 56: Added 10 dummy masses 56: Added 19 new constraints 56: Before cleaning: 748 pairs 56: Before cleaning: 778 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 56: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 149 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (149 atoms, 16 residues) 56: 56: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue THR18 as a starting terminus. 56: 56: Identified residue PHE33 as a ending terminus. 56: Start terminus THR-18: NH3+ 56: End terminus PHE-33: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 281 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 290, now 290 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 778 dihedrals, 72 impropers, 516 angles 56: 736 pairs, 290 bonds and 133 virtual sites 56: 56: Total mass 2088.357 a.m.u. 56: 56: Total charge 1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 56: 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 22 acceptors were found. 56: There are 26 hydrogen bonds 56: Will use HISE for residue 45 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS45 56: NE295 56: MET46 SD102 1.078 56: Marked 123 virtual sites 56: Added 22 dummy masses 56: Added 35 new constraints 56: Before cleaning: 676 pairs 56: Before cleaning: 696 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 56: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 132 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (132 atoms, 16 residues) 56: 56: Identified residue ALA34 as a starting terminus. 56: 56: Identified residue ALA49 as a ending terminus. 56: Start terminus ALA-34: NH3+ 56: End terminus ALA-49: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 255 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 261, now 261 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 696 dihedrals, 56 impropers, 472 angles 56: 667 pairs, 261 bonds and 132 virtual sites 56: 56: Total mass 1861.128 a.m.u. 56: 56: Total charge -1.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 56: 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 22 donors and 21 acceptors were found. 56: There are 30 hydrogen bonds 56: Will use HISE for residue 60 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: HIS60 56: NE285 56: CYS62 SG98 0.803 56: Marked 111 virtual sites 56: Added 18 dummy masses 56: Added 31 new constraints 56: Before cleaning: 603 pairs 56: Before cleaning: 618 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 56: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 56: 56: chain #res #atoms 56: 56: 1 ' ' 16 117 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 (117 atoms, 16 residues) 56: 56: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 56: 56: Identified residue LYS50 as a starting terminus. 56: 56: Identified residue PRO65 as a ending terminus. 56: Start terminus LYS-50: NH3+ 56: End terminus PRO-65: PRO-COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 16 residues with 228 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 232, now 232 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 618 dihedrals, 48 impropers, 419 angles 56: 597 pairs, 232 bonds and 116 virtual sites 56: 56: Total mass 1662.883 a.m.u. 56: 56: Total charge -0.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 56: 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/atomtypes.atp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.rtp 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.hdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.n.tdb 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.c.tdb 56: Analysing hydrogen-bonding network for automated assignment of histidine 56: protonation. 89 donors and 98 acceptors were found. 56: There are 129 hydrogen bonds 56: Will use HISE for residue 31 56: Will use HISE for residue 51 56: 9 out of 9 lines of specbond.dat converted successfully 56: Special Atom Distance matrix: 56: CYS25 HIS31 HIS51 56: SG14 NE264 NE2226 56: HIS31 NE264 1.921 56: HIS51 NE2226 1.498 2.650 56: CYS80 SG477 0.207 1.984 1.570 56: Linking CYS-25 SG-14 and CYS-80 SG-477... 56: Marked 447 virtual sites 56: Added 58 dummy masses 56: Added 101 new constraints 56: Before cleaning: 2499 pairs 56: Before cleaning: 2524 dihedrals 56: Using the Oplsaa force field in directory oplsaa.ff 56: 56: going to rename oplsaa.ff/aminoacids.r2b 56: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 56: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 56: 56: Analyzing pdb file 56: Splitting chemical chains based on TER records or chain id changing. 56: 56: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 56: 56: chain #res #atoms 56: 56: 1 'A' 58 488 56: 56: All occupancies are one 56: 56: Reading residue database... (Oplsaa) 56: 56: Processing chain 1 'A' (488 atoms, 58 residues) 56: 56: Identified residue ASN24 as a starting terminus. 56: 56: Identified residue ARG81 as a ending terminus. 56: Start terminus ASN-24: NH3+ 56: End terminus ARG-81: COO- 56: 56: Checking for duplicate atoms.... 56: 56: Generating any missing hydrogen atoms and/or adding termini. 56: 56: Now there are 58 residues with 936 atoms 56: 56: Making bonds... 56: 56: Number of bonds was 951, now 951 56: 56: Generating angles, dihedrals and pairs... 56: 56: Making cmap torsions... 56: 56: There are 2524 dihedrals, 208 impropers, 1704 angles 56: 2469 pairs, 951 bonds and 462 virtual sites 56: 56: Total mass 6908.578 a.m.u. 56: 56: Total charge -6.000 e 56: 56: Writing topology 56: 56: Writing coordinate file... 56: 56: --------- PLEASE NOTE ------------ 56: 56: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 56: 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) 56: [----------] 30 tests from Oplsaa/Pdb2gmxTest (730 ms total) 56: 56: [----------] Global test environment tear-down 56: [==========] 30 tests from 1 test suite ran. (730 ms total) 56: [ PASSED ] 30 tests. 56/96 Test #56: Pdb2gmx1Test ................................. Passed 1.02 sec test 57 Start 57: Pdb2gmx2Test 57: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/pdb2gmx2-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/Pdb2gmx2Test.xml" 57: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests 57: Test timeout computed to be: 1920 57: [==========] Running 40 tests from 2 test suites. 57: [----------] Global test environment set-up. 57: [----------] 20 tests from G43a1/Pdb2gmxTest 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 25 donors and 23 acceptors were found. 57: There are 41 hydrogen bonds 57: Will use HISE for residue 8 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS3 HIS8 57: SG9 NE251 57: HIS8 NE251 1.055 57: MET12 SD83 0.763 0.990 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 267 pairs 57: Before cleaning: 305 dihedrals 57: Using the Gromos43a1 force field in directory gromos43a1.ff 57: 57: going to rename gromos43a1.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 57: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 128 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos43a1) 57: 57: Processing chain 1 (128 atoms, 16 residues) 57: 57: Identified residue ALA2 as a starting terminus. 57: 57: Identified residue SER17 as a ending terminus. 57: Start terminus ALA-2: NH3+ 57: End terminus SER-17: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 165 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 172, now 167 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 90 dihedrals, 77 impropers, 241 angles 57: 267 pairs, 167 bonds and 0 virtual sites 57: 57: Total mass 1846.116 a.m.u. 57: 57: Total charge 0.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 57: 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 30 donors and 22 acceptors were found. 57: There are 36 hydrogen bonds 57: Will use HISE for residue 29 57: Will use HISE for residue 32 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS27 HIS29 57: SG90 NE2111 57: HIS29 NE2111 0.987 57: HIS32 NE2135 1.590 1.155 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 273 pairs 57: Before cleaning: 429 dihedrals 57: Using the Gromos43a1 force field in directory gromos43a1.ff 57: 57: going to rename gromos43a1.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 57: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 149 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos43a1) 57: 57: Processing chain 1 (149 atoms, 16 residues) 57: 57: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 57: 57: Identified residue THR18 as a starting terminus. 57: 57: Identified residue PHE33 as a ending terminus. 57: Start terminus THR-18: NH3+ 57: End terminus PHE-33: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 202 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 216, now 211 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 93 dihedrals, 134 impropers, 316 angles 57: 273 pairs, 211 bonds and 0 virtual sites 57: 57: Total mass 2088.361 a.m.u. 57: 57: Total charge 1.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 57: 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 22 donors and 22 acceptors were found. 57: There are 26 hydrogen bonds 57: Will use HISE for residue 45 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: HIS45 57: NE295 57: MET46 SD102 1.078 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 242 pairs 57: Before cleaning: 349 dihedrals 57: Using the Gromos43a1 force field in directory gromos43a1.ff 57: 57: going to rename gromos43a1.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 57: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 132 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos43a1) 57: 57: Processing chain 1 (132 atoms, 16 residues) 57: 57: Identified residue ALA34 as a starting terminus. 57: 57: Identified residue ALA49 as a ending terminus. 57: Start terminus ALA-34: NH3+ 57: End terminus ALA-49: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 168 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 179, now 174 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 81 dihedrals, 102 impropers, 260 angles 57: 242 pairs, 174 bonds and 0 virtual sites 57: 57: Total mass 1861.132 a.m.u. 57: 57: Total charge -1.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 57: 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 22 donors and 21 acceptors were found. 57: There are 30 hydrogen bonds 57: Will use HISE for residue 60 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: HIS60 57: NE285 57: CYS62 SG98 0.803 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 232 pairs 57: Before cleaning: 299 dihedrals 57: Using the Gromos43a1 force field in directory gromos43a1.ff 57: 57: going to rename gromos43a1.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 57: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 117 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos43a1) 57: 57: Processing chain 1 (117 atoms, 16 residues) 57: 57: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 57: 57: Identified residue LYS50 as a starting terminus. 57: 57: Identified residue PRO65 as a ending terminus. 57: Start terminus LYS-50: NH3+ 57: End terminus PRO-65: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 150 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 159, now 154 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 78 dihedrals, 80 impropers, 227 angles 57: 232 pairs, 154 bonds and 0 virtual sites 57: 57: Total mass 1662.887 a.m.u. 57: 57: Total charge 0.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 57: 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 89 donors and 98 acceptors were found. 57: There are 129 hydrogen bonds 57: Will use HISE for residue 31 57: Will use HISE for residue 51 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS25 HIS31 HIS51 57: SG14 NE264 NE2226 57: HIS31 NE264 1.921 57: HIS51 NE2226 1.498 2.650 57: CYS80 SG477 0.207 1.984 1.570 57: Linking CYS-25 SG-14 and CYS-80 SG-477... 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 972 pairs 57: Before cleaning: 1256 dihedrals 57: Using the Gromos43a1 force field in directory gromos43a1.ff 57: 57: going to rename gromos43a1.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 57: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 57: 57: chain #res #atoms 57: 57: 1 'A' 58 488 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos43a1) 57: 57: Processing chain 1 'A' (488 atoms, 58 residues) 57: 57: Identified residue ASN24 as a starting terminus. 57: 57: Identified residue ARG81 as a ending terminus. 57: Start terminus ASN-24: NH3+ 57: End terminus ARG-81: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 58 residues with 635 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 655, now 650 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 321 dihedrals, 350 impropers, 955 angles 57: 972 pairs, 650 bonds and 0 virtual sites 57: 57: Total mass 6908.582 a.m.u. 57: 57: Total charge -6.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 57: 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 25 donors and 23 acceptors were found. 57: There are 41 hydrogen bonds 57: Will use HISE for residue 8 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS3 HIS8 57: SG9 NE251 57: HIS8 NE251 1.055 57: MET12 SD83 0.763 0.990 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: Marked 37 virtual sites 57: Added 4 dummy masses 57: Added 8 new constraints 57: 57: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 267 pairs 57: Before cleaning: 305 dihedrals 57: Using the Gromos43a1 force field in directory gromos43a1.ff 57: 57: going to rename gromos43a1.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 57: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 128 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos43a1) 57: 57: Processing chain 1 (128 atoms, 16 residues) 57: 57: Identified residue ALA2 as a starting terminus. 57: 57: Identified residue SER17 as a ending terminus. 57: Start terminus ALA-2: NH3+ 57: End terminus SER-17: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 165 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 172, now 167 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 90 dihedrals, 77 impropers, 241 angles 57: 267 pairs, 167 bonds and 37 virtual sites 57: 57: Total mass 1846.116 a.m.u. 57: 57: Total charge 0.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 57: 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 30 donors and 22 acceptors were found. 57: There are 36 hydrogen bonds 57: Will use HISE for residue 29 57: Will use HISE for residue 32 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS27 HIS29 57: SG90 NE2111 57: HIS29 NE2111 0.987 57: HIS32 NE2135 1.590 1.155 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: Marked 53 virtual sites 57: Added 4 dummy masses 57: Added 10 new constraints 57: 57: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 273 pairs 57: Before cleaning: 429 dihedrals 57: Using the Gromos43a1 force field in directory gromos43a1.ff 57: 57: going to rename gromos43a1.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 57: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 149 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos43a1) 57: 57: Processing chain 1 (149 atoms, 16 residues) 57: 57: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 57: 57: Identified residue THR18 as a starting terminus. 57: 57: Identified residue PHE33 as a ending terminus. 57: Start terminus THR-18: NH3+ 57: End terminus PHE-33: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 202 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 216, now 211 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 93 dihedrals, 134 impropers, 316 angles 57: 273 pairs, 211 bonds and 51 virtual sites 57: 57: Total mass 2088.361 a.m.u. 57: 57: Total charge 1.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 57: 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 22 donors and 22 acceptors were found. 57: There are 26 hydrogen bonds 57: Will use HISE for residue 45 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: HIS45 57: NE295 57: MET46 SD102 1.078 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: Marked 36 virtual sites 57: Added 4 dummy masses 57: Added 8 new constraints 57: 57: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 242 pairs 57: Before cleaning: 349 dihedrals 57: Using the Gromos43a1 force field in directory gromos43a1.ff 57: 57: going to rename gromos43a1.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 57: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 132 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos43a1) 57: 57: Processing chain 1 (132 atoms, 16 residues) 57: 57: Identified residue ALA34 as a starting terminus. 57: 57: Identified residue ALA49 as a ending terminus. 57: Start terminus ALA-34: NH3+ 57: End terminus ALA-49: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 168 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 179, now 174 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 81 dihedrals, 102 impropers, 260 angles 57: 242 pairs, 174 bonds and 36 virtual sites 57: 57: Total mass 1861.132 a.m.u. 57: 57: Total charge -1.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 57: 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 22 donors and 21 acceptors were found. 57: There are 30 hydrogen bonds 57: Will use HISE for residue 60 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: HIS60 57: NE285 57: CYS62 SG98 0.803 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: Marked 33 virtual sites 57: Added 4 dummy masses 57: Added 10 new constraints 57: 57: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 232 pairs 57: Before cleaning: 299 dihedrals 57: Using the Gromos43a1 force field in directory gromos43a1.ff 57: 57: going to rename gromos43a1.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 57: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 117 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos43a1) 57: 57: Processing chain 1 (117 atoms, 16 residues) 57: 57: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 57: 57: Identified residue LYS50 as a starting terminus. 57: 57: Identified residue PRO65 as a ending terminus. 57: Start terminus LYS-50: NH3+ 57: End terminus PRO-65: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 150 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 159, now 154 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 78 dihedrals, 80 impropers, 227 angles 57: 232 pairs, 154 bonds and 31 virtual sites 57: 57: Total mass 1662.887 a.m.u. 57: 57: Total charge 0.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 57: 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 89 donors and 98 acceptors were found. 57: There are 129 hydrogen bonds 57: Will use HISE for residue 31 57: Will use HISE for residue 51 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS25 HIS31 HIS51 57: SG14 NE264 NE2226 57: HIS31 NE264 1.921 57: HIS51 NE2226 1.498 2.650 57: CYS80 SG477 0.207 1.984 1.570 57: Linking CYS-25 SG-14 and CYS-80 SG-477... 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: Marked 146 virtual sites 57: Added 10 dummy masses 57: Added 29 new constraints 57: 57: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 972 pairs 57: Before cleaning: 1256 dihedrals 57: Using the Gromos43a1 force field in directory gromos43a1.ff 57: 57: going to rename gromos43a1.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 57: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 57: 57: chain #res #atoms 57: 57: 1 'A' 58 488 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos43a1) 57: 57: Processing chain 1 'A' (488 atoms, 58 residues) 57: 57: Identified residue ASN24 as a starting terminus. 57: 57: Identified residue ARG81 as a ending terminus. 57: Start terminus ASN-24: NH3+ 57: End terminus ARG-81: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 58 residues with 635 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 655, now 650 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 321 dihedrals, 350 impropers, 955 angles 57: 972 pairs, 650 bonds and 137 virtual sites 57: 57: Total mass 6908.582 a.m.u. 57: 57: Total charge -6.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 57: 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 25 donors and 23 acceptors were found. 57: There are 41 hydrogen bonds 57: Will use HISE for residue 8 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS3 HIS8 57: SG9 NE251 57: HIS8 NE251 1.055 57: MET12 SD83 0.763 0.990 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 267 pairs 57: Before cleaning: 305 dihedrals 57: Using the Gromos43a1 force field in directory gromos43a1.ff 57: 57: going to rename gromos43a1.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 57: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 128 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos43a1) 57: 57: Processing chain 1 (128 atoms, 16 residues) 57: 57: Identified residue ALA2 as a starting terminus. 57: 57: Identified residue SER17 as a ending terminus. 57: Start terminus ALA-2: NH3+ 57: End terminus SER-17: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 165 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 172, now 167 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 90 dihedrals, 77 impropers, 241 angles 57: 267 pairs, 167 bonds and 0 virtual sites 57: 57: Total mass 1846.116 a.m.u. 57: 57: Total charge 0.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 57: 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 30 donors and 22 acceptors were found. 57: There are 36 hydrogen bonds 57: Will use HISE for residue 29 57: Will use HISE for residue 32 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS27 HIS29 57: SG90 NE2111 57: HIS29 NE2111 0.987 57: HIS32 NE2135 1.590 1.155 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 273 pairs 57: Before cleaning: 429 dihedrals 57: Using the Gromos43a1 force field in directory gromos43a1.ff 57: 57: going to rename gromos43a1.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 57: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 149 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos43a1) 57: 57: Processing chain 1 (149 atoms, 16 residues) 57: 57: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 57: 57: Identified residue THR18 as a starting terminus. 57: 57: Identified residue PHE33 as a ending terminus. 57: Start terminus THR-18: NH3+ 57: End terminus PHE-33: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 202 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 216, now 211 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 93 dihedrals, 134 impropers, 316 angles 57: 273 pairs, 211 bonds and 0 virtual sites 57: 57: Total mass 2088.361 a.m.u. 57: 57: Total charge 1.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 57: 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 22 donors and 22 acceptors were found. 57: There are 26 hydrogen bonds 57: Will use HISE for residue 45 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: HIS45 57: NE295 57: MET46 SD102 1.078 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 242 pairs 57: Before cleaning: 349 dihedrals 57: Using the Gromos43a1 force field in directory gromos43a1.ff 57: 57: going to rename gromos43a1.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 57: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 132 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos43a1) 57: 57: Processing chain 1 (132 atoms, 16 residues) 57: 57: Identified residue ALA34 as a starting terminus. 57: 57: Identified residue ALA49 as a ending terminus. 57: Start terminus ALA-34: NH3+ 57: End terminus ALA-49: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 168 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 179, now 174 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 81 dihedrals, 102 impropers, 260 angles 57: 242 pairs, 174 bonds and 0 virtual sites 57: 57: Total mass 1861.132 a.m.u. 57: 57: Total charge -1.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 57: 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 22 donors and 21 acceptors were found. 57: There are 30 hydrogen bonds 57: Will use HISE for residue 60 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: HIS60 57: NE285 57: CYS62 SG98 0.803 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 232 pairs 57: Before cleaning: 299 dihedrals 57: Using the Gromos43a1 force field in directory gromos43a1.ff 57: 57: going to rename gromos43a1.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 57: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 117 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos43a1) 57: 57: Processing chain 1 (117 atoms, 16 residues) 57: 57: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 57: 57: Identified residue LYS50 as a starting terminus. 57: 57: Identified residue PRO65 as a ending terminus. 57: Start terminus LYS-50: NH3+ 57: End terminus PRO-65: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 150 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 159, now 154 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 78 dihedrals, 80 impropers, 227 angles 57: 232 pairs, 154 bonds and 0 virtual sites 57: 57: Total mass 1662.887 a.m.u. 57: 57: Total charge 0.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 57: 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 89 donors and 98 acceptors were found. 57: There are 129 hydrogen bonds 57: Will use HISE for residue 31 57: Will use HISE for residue 51 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS25 HIS31 HIS51 57: SG14 NE264 NE2226 57: HIS31 NE264 1.921 57: HIS51 NE2226 1.498 2.650 57: CYS80 SG477 0.207 1.984 1.570 57: Linking CYS-25 SG-14 and CYS-80 SG-477... 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 972 pairs 57: Before cleaning: 1256 dihedrals 57: Using the Gromos43a1 force field in directory gromos43a1.ff 57: 57: going to rename gromos43a1.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 57: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 57: 57: chain #res #atoms 57: 57: 1 'A' 58 488 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos43a1) 57: 57: Processing chain 1 'A' (488 atoms, 58 residues) 57: 57: Identified residue ASN24 as a starting terminus. 57: 57: Identified residue ARG81 as a ending terminus. 57: Start terminus ASN-24: NH3+ 57: End terminus ARG-81: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 58 residues with 635 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 655, now 650 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 321 dihedrals, 350 impropers, 955 angles 57: 972 pairs, 650 bonds and 0 virtual sites 57: 57: Total mass 6908.582 a.m.u. 57: 57: Total charge -6.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 57: 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 25 donors and 23 acceptors were found. 57: There are 41 hydrogen bonds 57: Will use HISE for residue 8 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS3 HIS8 57: SG9 NE251 57: HIS8 NE251 1.055 57: MET12 SD83 0.763 0.990 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: Marked 37 virtual sites 57: Added 4 dummy masses 57: Added 8 new constraints 57: 57: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 267 pairs 57: Before cleaning: 305 dihedrals 57: Using the Gromos43a1 force field in directory gromos43a1.ff 57: 57: going to rename gromos43a1.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 57: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 128 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos43a1) 57: 57: Processing chain 1 (128 atoms, 16 residues) 57: 57: Identified residue ALA2 as a starting terminus. 57: 57: Identified residue SER17 as a ending terminus. 57: Start terminus ALA-2: NH3+ 57: End terminus SER-17: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 165 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 172, now 167 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 90 dihedrals, 77 impropers, 241 angles 57: 267 pairs, 167 bonds and 37 virtual sites 57: 57: Total mass 1846.116 a.m.u. 57: 57: Total charge 0.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 57: 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 30 donors and 22 acceptors were found. 57: There are 36 hydrogen bonds 57: Will use HISE for residue 29 57: Will use HISE for residue 32 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS27 HIS29 57: SG90 NE2111 57: HIS29 NE2111 0.987 57: HIS32 NE2135 1.590 1.155 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: Marked 53 virtual sites 57: Added 4 dummy masses 57: Added 10 new constraints 57: 57: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 273 pairs 57: Before cleaning: 429 dihedrals 57: Using the Gromos43a1 force field in directory gromos43a1.ff 57: 57: going to rename gromos43a1.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 57: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 149 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos43a1) 57: 57: Processing chain 1 (149 atoms, 16 residues) 57: 57: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 57: 57: Identified residue THR18 as a starting terminus. 57: 57: Identified residue PHE33 as a ending terminus. 57: Start terminus THR-18: NH3+ 57: End terminus PHE-33: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 202 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 216, now 211 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 93 dihedrals, 134 impropers, 316 angles 57: 273 pairs, 211 bonds and 51 virtual sites 57: 57: Total mass 2088.361 a.m.u. 57: 57: Total charge 1.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 57: 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 22 donors and 22 acceptors were found. 57: There are 26 hydrogen bonds 57: Will use HISE for residue 45 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: HIS45 57: NE295 57: MET46 SD102 1.078 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: Marked 36 virtual sites 57: Added 4 dummy masses 57: Added 8 new constraints 57: 57: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 242 pairs 57: Before cleaning: 349 dihedrals 57: Using the Gromos43a1 force field in directory gromos43a1.ff 57: 57: going to rename gromos43a1.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 57: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 132 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos43a1) 57: 57: Processing chain 1 (132 atoms, 16 residues) 57: 57: Identified residue ALA34 as a starting terminus. 57: 57: Identified residue ALA49 as a ending terminus. 57: Start terminus ALA-34: NH3+ 57: End terminus ALA-49: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 168 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 179, now 174 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 81 dihedrals, 102 impropers, 260 angles 57: 242 pairs, 174 bonds and 36 virtual sites 57: 57: Total mass 1861.132 a.m.u. 57: 57: Total charge -1.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 57: 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 22 donors and 21 acceptors were found. 57: There are 30 hydrogen bonds 57: Will use HISE for residue 60 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: HIS60 57: NE285 57: CYS62 SG98 0.803 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: Marked 33 virtual sites 57: Added 4 dummy masses 57: Added 10 new constraints 57: 57: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 232 pairs 57: Before cleaning: 299 dihedrals 57: Using the Gromos43a1 force field in directory gromos43a1.ff 57: 57: going to rename gromos43a1.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 57: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 117 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos43a1) 57: 57: Processing chain 1 (117 atoms, 16 residues) 57: 57: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 57: 57: Identified residue LYS50 as a starting terminus. 57: 57: Identified residue PRO65 as a ending terminus. 57: Start terminus LYS-50: NH3+ 57: End terminus PRO-65: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 150 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 159, now 154 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 78 dihedrals, 80 impropers, 227 angles 57: 232 pairs, 154 bonds and 31 virtual sites 57: 57: Total mass 1662.887 a.m.u. 57: 57: Total charge 0.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 57: 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.rtp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 89 donors and 98 acceptors were found. 57: There are 129 hydrogen bonds 57: Will use HISE for residue 31 57: Will use HISE for residue 51 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS25 HIS31 HIS51 57: SG14 NE264 NE2226 57: HIS31 NE264 1.921 57: HIS51 NE2226 1.498 2.650 57: CYS80 SG477 0.207 1.984 1.570 57: Linking CYS-25 SG-14 and CYS-80 SG-477... 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: Marked 146 virtual sites 57: Added 10 dummy masses 57: Added 29 new constraints 57: 57: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 972 pairs 57: Before cleaning: 1256 dihedrals 57: Using the Gromos43a1 force field in directory gromos43a1.ff 57: 57: going to rename gromos43a1.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 57: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 57: 57: chain #res #atoms 57: 57: 1 'A' 58 488 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos43a1) 57: 57: Processing chain 1 'A' (488 atoms, 58 residues) 57: 57: Identified residue ASN24 as a starting terminus. 57: 57: Identified residue ARG81 as a ending terminus. 57: Start terminus ASN-24: NH3+ 57: End terminus ARG-81: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 58 residues with 635 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 655, now 650 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 321 dihedrals, 350 impropers, 955 angles 57: 972 pairs, 650 bonds and 137 virtual sites 57: 57: Total mass 6908.582 a.m.u. 57: 57: Total charge -6.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 57: 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) 57: [----------] 20 tests from G43a1/Pdb2gmxTest (510 ms total) 57: 57: [----------] 20 tests from G53a6/Pdb2gmxTest 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 25 donors and 23 acceptors were found. 57: There are 41 hydrogen bonds 57: Will use HISE for residue 8 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS3 HIS8 57: SG9 NE251 57: HIS8 NE251 1.055 57: MET12 SD83 0.763 0.990 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 267 pairs 57: Before cleaning: 312 dihedrals 57: Using the Gromos53a6 force field in directory gromos53a6.ff 57: 57: going to rename gromos53a6.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 57: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 128 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos53a6) 57: 57: Using default: not generating all possible dihedrals 57: 57: Using default: excluding 3 bonded neighbors 57: 57: Using default: generating 1,4 H--H interactions 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: 57: Processing chain 1 (128 atoms, 16 residues) 57: 57: Identified residue ALA2 as a starting terminus. 57: 57: Identified residue SER17 as a ending terminus. 57: Start terminus ALA-2: NH3+ 57: End terminus SER-17: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 167 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 174, now 169 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 90 dihedrals, 79 impropers, 245 angles 57: 267 pairs, 169 bonds and 0 virtual sites 57: 57: Total mass 1846.116 a.m.u. 57: 57: Total charge -0.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 57: 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 30 donors and 22 acceptors were found. 57: There are 36 hydrogen bonds 57: Will use HISE for residue 29 57: Will use HISE for residue 32 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS27 HIS29 57: SG90 NE2111 57: HIS29 NE2111 0.987 57: HIS32 NE2135 1.590 1.155 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 273 pairs 57: Before cleaning: 443 dihedrals 57: Using the Gromos53a6 force field in directory gromos53a6.ff 57: 57: going to rename gromos53a6.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 57: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 149 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos53a6) 57: 57: Using default: not generating all possible dihedrals 57: 57: Using default: excluding 3 bonded neighbors 57: 57: Using default: generating 1,4 H--H interactions 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: 57: Processing chain 1 (149 atoms, 16 residues) 57: 57: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 57: 57: Identified residue THR18 as a starting terminus. 57: 57: Identified residue PHE33 as a ending terminus. 57: Start terminus THR-18: NH3+ 57: End terminus PHE-33: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 206 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 220, now 215 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 93 dihedrals, 138 impropers, 324 angles 57: 273 pairs, 215 bonds and 0 virtual sites 57: 57: Total mass 2088.361 a.m.u. 57: 57: Total charge 1.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 57: 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 22 donors and 22 acceptors were found. 57: There are 26 hydrogen bonds 57: Will use HISE for residue 45 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: HIS45 57: NE295 57: MET46 SD102 1.078 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 242 pairs 57: Before cleaning: 356 dihedrals 57: Using the Gromos53a6 force field in directory gromos53a6.ff 57: 57: going to rename gromos53a6.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 57: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 132 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos53a6) 57: 57: Using default: not generating all possible dihedrals 57: 57: Using default: excluding 3 bonded neighbors 57: 57: Using default: generating 1,4 H--H interactions 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: 57: Processing chain 1 (132 atoms, 16 residues) 57: 57: Identified residue ALA34 as a starting terminus. 57: 57: Identified residue ALA49 as a ending terminus. 57: Start terminus ALA-34: NH3+ 57: End terminus ALA-49: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 170 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 181, now 176 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 81 dihedrals, 104 impropers, 264 angles 57: 242 pairs, 176 bonds and 0 virtual sites 57: 57: Total mass 1861.132 a.m.u. 57: 57: Total charge -1.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 57: 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 22 donors and 21 acceptors were found. 57: There are 30 hydrogen bonds 57: Will use HISE for residue 60 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: HIS60 57: NE285 57: CYS62 SG98 0.803 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 232 pairs 57: Before cleaning: 306 dihedrals 57: Using the Gromos53a6 force field in directory gromos53a6.ff 57: 57: going to rename gromos53a6.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 57: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 117 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos53a6) 57: 57: Using default: not generating all possible dihedrals 57: 57: Using default: excluding 3 bonded neighbors 57: 57: Using default: generating 1,4 H--H interactions 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: 57: Processing chain 1 (117 atoms, 16 residues) 57: 57: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 57: 57: Identified residue LYS50 as a starting terminus. 57: 57: Identified residue PRO65 as a ending terminus. 57: Start terminus LYS-50: NH3+ 57: End terminus PRO-65: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 152 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 161, now 156 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 78 dihedrals, 82 impropers, 231 angles 57: 232 pairs, 156 bonds and 0 virtual sites 57: 57: Total mass 1662.887 a.m.u. 57: 57: Total charge -0.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 57: 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 89 donors and 98 acceptors were found. 57: There are 129 hydrogen bonds 57: Will use HISE for residue 31 57: Will use HISE for residue 51 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS25 HIS31 HIS51 57: SG14 NE264 NE2226 57: HIS31 NE264 1.921 57: HIS51 NE2226 1.498 2.650 57: CYS80 SG477 0.207 1.984 1.570 57: Linking CYS-25 SG-14 and CYS-80 SG-477... 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 972 pairs 57: Before cleaning: 1270 dihedrals 57: Using the Gromos53a6 force field in directory gromos53a6.ff 57: 57: going to rename gromos53a6.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 57: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 57: 57: chain #res #atoms 57: 57: 1 'A' 58 488 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos53a6) 57: 57: Using default: not generating all possible dihedrals 57: 57: Using default: excluding 3 bonded neighbors 57: 57: Using default: generating 1,4 H--H interactions 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: 57: Processing chain 1 'A' (488 atoms, 58 residues) 57: 57: Identified residue ASN24 as a starting terminus. 57: 57: Identified residue ARG81 as a ending terminus. 57: Start terminus ASN-24: NH3+ 57: End terminus ARG-81: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 58 residues with 639 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 659, now 654 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 321 dihedrals, 354 impropers, 963 angles 57: 972 pairs, 654 bonds and 0 virtual sites 57: 57: Total mass 6908.582 a.m.u. 57: 57: Total charge -6.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 57: 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 25 donors and 23 acceptors were found. 57: There are 41 hydrogen bonds 57: Will use HISE for residue 8 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS3 HIS8 57: SG9 NE251 57: HIS8 NE251 1.055 57: MET12 SD83 0.763 0.990 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: Marked 39 virtual sites 57: Added 4 dummy masses 57: Added 8 new constraints 57: 57: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 267 pairs 57: Before cleaning: 312 dihedrals 57: Using the Gromos53a6 force field in directory gromos53a6.ff 57: 57: going to rename gromos53a6.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 57: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 128 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos53a6) 57: 57: Using default: not generating all possible dihedrals 57: 57: Using default: excluding 3 bonded neighbors 57: 57: Using default: generating 1,4 H--H interactions 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: 57: Processing chain 1 (128 atoms, 16 residues) 57: 57: Identified residue ALA2 as a starting terminus. 57: 57: Identified residue SER17 as a ending terminus. 57: Start terminus ALA-2: NH3+ 57: End terminus SER-17: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 167 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 174, now 169 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 90 dihedrals, 79 impropers, 245 angles 57: 267 pairs, 169 bonds and 39 virtual sites 57: 57: Total mass 1846.116 a.m.u. 57: 57: Total charge -0.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 57: 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 30 donors and 22 acceptors were found. 57: There are 36 hydrogen bonds 57: Will use HISE for residue 29 57: Will use HISE for residue 32 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS27 HIS29 57: SG90 NE2111 57: HIS29 NE2111 0.987 57: HIS32 NE2135 1.590 1.155 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: Marked 57 virtual sites 57: Added 4 dummy masses 57: Added 10 new constraints 57: 57: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 273 pairs 57: Before cleaning: 443 dihedrals 57: Using the Gromos53a6 force field in directory gromos53a6.ff 57: 57: going to rename gromos53a6.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 57: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 149 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos53a6) 57: 57: Using default: not generating all possible dihedrals 57: 57: Using default: excluding 3 bonded neighbors 57: 57: Using default: generating 1,4 H--H interactions 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: 57: Processing chain 1 (149 atoms, 16 residues) 57: 57: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 57: 57: Identified residue THR18 as a starting terminus. 57: 57: Identified residue PHE33 as a ending terminus. 57: Start terminus THR-18: NH3+ 57: End terminus PHE-33: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 206 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 220, now 215 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 93 dihedrals, 138 impropers, 324 angles 57: 273 pairs, 215 bonds and 55 virtual sites 57: 57: Total mass 2088.361 a.m.u. 57: 57: Total charge 1.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 57: 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 22 donors and 22 acceptors were found. 57: There are 26 hydrogen bonds 57: Will use HISE for residue 45 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: HIS45 57: NE295 57: MET46 SD102 1.078 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: Marked 38 virtual sites 57: Added 4 dummy masses 57: Added 8 new constraints 57: 57: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 242 pairs 57: Before cleaning: 356 dihedrals 57: Using the Gromos53a6 force field in directory gromos53a6.ff 57: 57: going to rename gromos53a6.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 57: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 132 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos53a6) 57: 57: Using default: not generating all possible dihedrals 57: 57: Using default: excluding 3 bonded neighbors 57: 57: Using default: generating 1,4 H--H interactions 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: 57: Processing chain 1 (132 atoms, 16 residues) 57: 57: Identified residue ALA34 as a starting terminus. 57: 57: Identified residue ALA49 as a ending terminus. 57: Start terminus ALA-34: NH3+ 57: End terminus ALA-49: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 170 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 181, now 176 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 81 dihedrals, 104 impropers, 264 angles 57: 242 pairs, 176 bonds and 38 virtual sites 57: 57: Total mass 1861.132 a.m.u. 57: 57: Total charge -1.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 57: 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 22 donors and 21 acceptors were found. 57: There are 30 hydrogen bonds 57: Will use HISE for residue 60 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: HIS60 57: NE285 57: CYS62 SG98 0.803 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: Marked 35 virtual sites 57: Added 4 dummy masses 57: Added 10 new constraints 57: 57: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 232 pairs 57: Before cleaning: 306 dihedrals 57: Using the Gromos53a6 force field in directory gromos53a6.ff 57: 57: going to rename gromos53a6.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 57: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 117 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos53a6) 57: 57: Using default: not generating all possible dihedrals 57: 57: Using default: excluding 3 bonded neighbors 57: 57: Using default: generating 1,4 H--H interactions 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: 57: Processing chain 1 (117 atoms, 16 residues) 57: 57: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 57: 57: Identified residue LYS50 as a starting terminus. 57: 57: Identified residue PRO65 as a ending terminus. 57: Start terminus LYS-50: NH3+ 57: End terminus PRO-65: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 152 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 161, now 156 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 78 dihedrals, 82 impropers, 231 angles 57: 232 pairs, 156 bonds and 33 virtual sites 57: 57: Total mass 1662.887 a.m.u. 57: 57: Total charge -0.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 57: 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 89 donors and 98 acceptors were found. 57: There are 129 hydrogen bonds 57: Will use HISE for residue 31 57: Will use HISE for residue 51 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS25 HIS31 HIS51 57: SG14 NE264 NE2226 57: HIS31 NE264 1.921 57: HIS51 NE2226 1.498 2.650 57: CYS80 SG477 0.207 1.984 1.570 57: Linking CYS-25 SG-14 and CYS-80 SG-477... 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: Marked 150 virtual sites 57: Added 10 dummy masses 57: Added 29 new constraints 57: 57: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 972 pairs 57: Before cleaning: 1270 dihedrals 57: Using the Gromos53a6 force field in directory gromos53a6.ff 57: 57: going to rename gromos53a6.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 57: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 57: 57: chain #res #atoms 57: 57: 1 'A' 58 488 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos53a6) 57: 57: Using default: not generating all possible dihedrals 57: 57: Using default: excluding 3 bonded neighbors 57: 57: Using default: generating 1,4 H--H interactions 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: 57: Processing chain 1 'A' (488 atoms, 58 residues) 57: 57: Identified residue ASN24 as a starting terminus. 57: 57: Identified residue ARG81 as a ending terminus. 57: Start terminus ASN-24: NH3+ 57: End terminus ARG-81: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 58 residues with 639 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 659, now 654 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 321 dihedrals, 354 impropers, 963 angles 57: 972 pairs, 654 bonds and 141 virtual sites 57: 57: Total mass 6908.582 a.m.u. 57: 57: Total charge -6.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 57: 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 25 donors and 23 acceptors were found. 57: There are 41 hydrogen bonds 57: Will use HISE for residue 8 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS3 HIS8 57: SG9 NE251 57: HIS8 NE251 1.055 57: MET12 SD83 0.763 0.990 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 267 pairs 57: Before cleaning: 312 dihedrals 57: Using the Gromos53a6 force field in directory gromos53a6.ff 57: 57: going to rename gromos53a6.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 57: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 128 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos53a6) 57: 57: Using default: not generating all possible dihedrals 57: 57: Using default: excluding 3 bonded neighbors 57: 57: Using default: generating 1,4 H--H interactions 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: 57: Processing chain 1 (128 atoms, 16 residues) 57: 57: Identified residue ALA2 as a starting terminus. 57: 57: Identified residue SER17 as a ending terminus. 57: Start terminus ALA-2: NH3+ 57: End terminus SER-17: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 167 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 174, now 169 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 90 dihedrals, 79 impropers, 245 angles 57: 267 pairs, 169 bonds and 0 virtual sites 57: 57: Total mass 1846.116 a.m.u. 57: 57: Total charge -0.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 57: 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 30 donors and 22 acceptors were found. 57: There are 36 hydrogen bonds 57: Will use HISE for residue 29 57: Will use HISE for residue 32 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS27 HIS29 57: SG90 NE2111 57: HIS29 NE2111 0.987 57: HIS32 NE2135 1.590 1.155 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 273 pairs 57: Before cleaning: 443 dihedrals 57: Using the Gromos53a6 force field in directory gromos53a6.ff 57: 57: going to rename gromos53a6.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 57: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 149 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos53a6) 57: 57: Using default: not generating all possible dihedrals 57: 57: Using default: excluding 3 bonded neighbors 57: 57: Using default: generating 1,4 H--H interactions 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: 57: Processing chain 1 (149 atoms, 16 residues) 57: 57: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 57: 57: Identified residue THR18 as a starting terminus. 57: 57: Identified residue PHE33 as a ending terminus. 57: Start terminus THR-18: NH3+ 57: End terminus PHE-33: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 206 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 220, now 215 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 93 dihedrals, 138 impropers, 324 angles 57: 273 pairs, 215 bonds and 0 virtual sites 57: 57: Total mass 2088.361 a.m.u. 57: 57: Total charge 1.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 57: 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 22 donors and 22 acceptors were found. 57: There are 26 hydrogen bonds 57: Will use HISE for residue 45 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: HIS45 57: NE295 57: MET46 SD102 1.078 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 242 pairs 57: Before cleaning: 356 dihedrals 57: Using the Gromos53a6 force field in directory gromos53a6.ff 57: 57: going to rename gromos53a6.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 57: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 132 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos53a6) 57: 57: Using default: not generating all possible dihedrals 57: 57: Using default: excluding 3 bonded neighbors 57: 57: Using default: generating 1,4 H--H interactions 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: 57: Processing chain 1 (132 atoms, 16 residues) 57: 57: Identified residue ALA34 as a starting terminus. 57: 57: Identified residue ALA49 as a ending terminus. 57: Start terminus ALA-34: NH3+ 57: End terminus ALA-49: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 170 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 181, now 176 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 81 dihedrals, 104 impropers, 264 angles 57: 242 pairs, 176 bonds and 0 virtual sites 57: 57: Total mass 1861.132 a.m.u. 57: 57: Total charge -1.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 57: 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 22 donors and 21 acceptors were found. 57: There are 30 hydrogen bonds 57: Will use HISE for residue 60 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: HIS60 57: NE285 57: CYS62 SG98 0.803 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 232 pairs 57: Before cleaning: 306 dihedrals 57: Using the Gromos53a6 force field in directory gromos53a6.ff 57: 57: going to rename gromos53a6.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 57: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 117 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos53a6) 57: 57: Using default: not generating all possible dihedrals 57: 57: Using default: excluding 3 bonded neighbors 57: 57: Using default: generating 1,4 H--H interactions 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: 57: Processing chain 1 (117 atoms, 16 residues) 57: 57: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 57: 57: Identified residue LYS50 as a starting terminus. 57: 57: Identified residue PRO65 as a ending terminus. 57: Start terminus LYS-50: NH3+ 57: End terminus PRO-65: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 152 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 161, now 156 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 78 dihedrals, 82 impropers, 231 angles 57: 232 pairs, 156 bonds and 0 virtual sites 57: 57: Total mass 1662.887 a.m.u. 57: 57: Total charge -0.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 57: 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 89 donors and 98 acceptors were found. 57: There are 129 hydrogen bonds 57: Will use HISE for residue 31 57: Will use HISE for residue 51 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS25 HIS31 HIS51 57: SG14 NE264 NE2226 57: HIS31 NE264 1.921 57: HIS51 NE2226 1.498 2.650 57: CYS80 SG477 0.207 1.984 1.570 57: Linking CYS-25 SG-14 and CYS-80 SG-477... 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 972 pairs 57: Before cleaning: 1270 dihedrals 57: Using the Gromos53a6 force field in directory gromos53a6.ff 57: 57: going to rename gromos53a6.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 57: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 57: 57: chain #res #atoms 57: 57: 1 'A' 58 488 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos53a6) 57: 57: Using default: not generating all possible dihedrals 57: 57: Using default: excluding 3 bonded neighbors 57: 57: Using default: generating 1,4 H--H interactions 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: 57: Processing chain 1 'A' (488 atoms, 58 residues) 57: 57: Identified residue ASN24 as a starting terminus. 57: 57: Identified residue ARG81 as a ending terminus. 57: Start terminus ASN-24: NH3+ 57: End terminus ARG-81: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 58 residues with 639 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 659, now 654 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 321 dihedrals, 354 impropers, 963 angles 57: 972 pairs, 654 bonds and 0 virtual sites 57: 57: Total mass 6908.582 a.m.u. 57: 57: Total charge -6.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 57: 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 25 donors and 23 acceptors were found. 57: There are 41 hydrogen bonds 57: Will use HISE for residue 8 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS3 HIS8 57: SG9 NE251 57: HIS8 NE251 1.055 57: MET12 SD83 0.763 0.990 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: Marked 39 virtual sites 57: Added 4 dummy masses 57: Added 8 new constraints 57: 57: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 267 pairs 57: Before cleaning: 312 dihedrals 57: Using the Gromos53a6 force field in directory gromos53a6.ff 57: 57: going to rename gromos53a6.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 57: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 128 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos53a6) 57: 57: Using default: not generating all possible dihedrals 57: 57: Using default: excluding 3 bonded neighbors 57: 57: Using default: generating 1,4 H--H interactions 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: 57: Processing chain 1 (128 atoms, 16 residues) 57: 57: Identified residue ALA2 as a starting terminus. 57: 57: Identified residue SER17 as a ending terminus. 57: Start terminus ALA-2: NH3+ 57: End terminus SER-17: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 167 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 174, now 169 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 90 dihedrals, 79 impropers, 245 angles 57: 267 pairs, 169 bonds and 39 virtual sites 57: 57: Total mass 1846.116 a.m.u. 57: 57: Total charge -0.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 57: 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 30 donors and 22 acceptors were found. 57: There are 36 hydrogen bonds 57: Will use HISE for residue 29 57: Will use HISE for residue 32 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS27 HIS29 57: SG90 NE2111 57: HIS29 NE2111 0.987 57: HIS32 NE2135 1.590 1.155 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: Marked 57 virtual sites 57: Added 4 dummy masses 57: Added 10 new constraints 57: 57: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 273 pairs 57: Before cleaning: 443 dihedrals 57: Using the Gromos53a6 force field in directory gromos53a6.ff 57: 57: going to rename gromos53a6.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 57: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 149 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos53a6) 57: 57: Using default: not generating all possible dihedrals 57: 57: Using default: excluding 3 bonded neighbors 57: 57: Using default: generating 1,4 H--H interactions 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: 57: Processing chain 1 (149 atoms, 16 residues) 57: 57: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 57: 57: Identified residue THR18 as a starting terminus. 57: 57: Identified residue PHE33 as a ending terminus. 57: Start terminus THR-18: NH3+ 57: End terminus PHE-33: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 206 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 220, now 215 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 93 dihedrals, 138 impropers, 324 angles 57: 273 pairs, 215 bonds and 55 virtual sites 57: 57: Total mass 2088.361 a.m.u. 57: 57: Total charge 1.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 57: 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 22 donors and 22 acceptors were found. 57: There are 26 hydrogen bonds 57: Will use HISE for residue 45 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: HIS45 57: NE295 57: MET46 SD102 1.078 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: Marked 38 virtual sites 57: Added 4 dummy masses 57: Added 8 new constraints 57: 57: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 242 pairs 57: Before cleaning: 356 dihedrals 57: Using the Gromos53a6 force field in directory gromos53a6.ff 57: 57: going to rename gromos53a6.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 57: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 132 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos53a6) 57: 57: Using default: not generating all possible dihedrals 57: 57: Using default: excluding 3 bonded neighbors 57: 57: Using default: generating 1,4 H--H interactions 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: 57: Processing chain 1 (132 atoms, 16 residues) 57: 57: Identified residue ALA34 as a starting terminus. 57: 57: Identified residue ALA49 as a ending terminus. 57: Start terminus ALA-34: NH3+ 57: End terminus ALA-49: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 170 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 181, now 176 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 81 dihedrals, 104 impropers, 264 angles 57: 242 pairs, 176 bonds and 38 virtual sites 57: 57: Total mass 1861.132 a.m.u. 57: 57: Total charge -1.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 57: 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (35 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 22 donors and 21 acceptors were found. 57: There are 30 hydrogen bonds 57: Will use HISE for residue 60 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: HIS60 57: NE285 57: CYS62 SG98 0.803 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: Marked 35 virtual sites 57: Added 4 dummy masses 57: Added 10 new constraints 57: 57: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 232 pairs 57: Before cleaning: 306 dihedrals 57: Using the Gromos53a6 force field in directory gromos53a6.ff 57: 57: going to rename gromos53a6.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 57: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 57: 57: chain #res #atoms 57: 57: 1 ' ' 16 117 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos53a6) 57: 57: Using default: not generating all possible dihedrals 57: 57: Using default: excluding 3 bonded neighbors 57: 57: Using default: generating 1,4 H--H interactions 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: 57: Processing chain 1 (117 atoms, 16 residues) 57: 57: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 57: 57: Identified residue LYS50 as a starting terminus. 57: 57: Identified residue PRO65 as a ending terminus. 57: Start terminus LYS-50: NH3+ 57: End terminus PRO-65: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 16 residues with 152 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 161, now 156 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 78 dihedrals, 82 impropers, 231 angles 57: 232 pairs, 156 bonds and 33 virtual sites 57: 57: Total mass 1662.887 a.m.u. 57: 57: Total charge -0.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 57: 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/atomtypes.atp 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.rtp 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.hdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.n.tdb 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.c.tdb 57: Analysing hydrogen-bonding network for automated assignment of histidine 57: protonation. 89 donors and 98 acceptors were found. 57: There are 129 hydrogen bonds 57: Will use HISE for residue 31 57: Will use HISE for residue 51 57: 9 out of 9 lines of specbond.dat converted successfully 57: Special Atom Distance matrix: 57: CYS25 HIS31 HIS51 57: SG14 NE264 NE2226 57: HIS31 NE264 1.921 57: HIS51 NE2226 1.498 2.650 57: CYS80 SG477 0.207 1.984 1.570 57: Linking CYS-25 SG-14 and CYS-80 SG-477... 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: 57: WARNING: Duplicate line found in or between hackblock and rtp entries 57: 57: Marked 150 virtual sites 57: Added 10 dummy masses 57: Added 29 new constraints 57: 57: WARNING: WARNING: Residue 1 named ASN of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom H used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: 57: WARNING: WARNING: Residue 58 named ARG of a molecule in the input file was mapped 57: to an entry in the topology database, but the atom O used in 57: an interaction of type angle in that entry is not found in the 57: input file. Perhaps your atom and/or residue naming needs to be 57: fixed. 57: 57: 57: Before cleaning: 972 pairs 57: Before cleaning: 1270 dihedrals 57: Using the Gromos53a6 force field in directory gromos53a6.ff 57: 57: going to rename gromos53a6.ff/aminoacids.r2b 57: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 57: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 57: 57: Analyzing pdb file 57: Splitting chemical chains based on TER records or chain id changing. 57: 57: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 57: 57: chain #res #atoms 57: 57: 1 'A' 58 488 57: 57: All occupancies are one 57: 57: Reading residue database... (Gromos53a6) 57: 57: Using default: not generating all possible dihedrals 57: 57: Using default: excluding 3 bonded neighbors 57: 57: Using default: generating 1,4 H--H interactions 57: 57: Using default: removing proper dihedrals found on the same bond as a proper dihedral 57: 57: Processing chain 1 'A' (488 atoms, 58 residues) 57: 57: Identified residue ASN24 as a starting terminus. 57: 57: Identified residue ARG81 as a ending terminus. 57: Start terminus ASN-24: NH3+ 57: End terminus ARG-81: COO- 57: 57: Checking for duplicate atoms.... 57: 57: Generating any missing hydrogen atoms and/or adding termini. 57: 57: Now there are 58 residues with 639 atoms 57: 57: Making bonds... 57: 57: Number of bonds was 659, now 654 57: 57: Generating angles, dihedrals and pairs... 57: 57: Making cmap torsions... 57: 57: There are 321 dihedrals, 354 impropers, 963 angles 57: 972 pairs, 654 bonds and 141 virtual sites 57: 57: Total mass 6908.582 a.m.u. 57: 57: Total charge -6.000 e 57: 57: Writing topology 57: 57: Writing coordinate file... 57: 57: --------- PLEASE NOTE ------------ 57: 57: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 57: 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ 57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) 57: [----------] 20 tests from G53a6/Pdb2gmxTest (556 ms total) 57: 57: [----------] Global test environment tear-down 57: [==========] 40 tests from 2 test suites ran. (1066 ms total) 57: [ PASSED ] 40 tests. 57/96 Test #57: Pdb2gmx2Test ................................. Passed 1.37 sec test 58 Start 58: Pdb2gmx3Test 58: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/pdb2gmx3-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/Pdb2gmx3Test.xml" 58: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests 58: Test timeout computed to be: 1920 58: [==========] Running 39 tests from 6 test suites. 58: [----------] Global test environment set-up. 58: [----------] 10 tests from Amber/Pdb2gmxTest 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 25 donors and 23 acceptors were found. 58: There are 41 hydrogen bonds 58: Will use HISE for residue 8 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: CYS3 HIS8 58: SG9 NE251 58: HIS8 NE251 1.055 58: MET12 SD83 0.763 0.990 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 58: Before cleaning: 653 pairs 58: Before cleaning: 691 dihedrals 58: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 58: 58: going to rename amber99sb-ildn.ff/aminoacids.r2b 58: 58: going to rename amber99sb-ildn.ff/dna.r2b 58: 58: going to rename amber99sb-ildn.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 58: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 58: 58: chain #res #atoms 58: 58: 1 ' ' 16 128 58: 58: All occupancies are one 58: 58: Reading residue database... (Amber99sb-ildn) 58: 58: Processing chain 1 (128 atoms, 16 residues) 58: 58: Identified residue ALA2 as a starting terminus. 58: 58: Identified residue SER17 as a ending terminus. 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 16 residues with 252 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 255, now 254 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 691 dihedrals, 51 impropers, 457 angles 58: 650 pairs, 254 bonds and 0 virtual sites 58: 58: Total mass 1846.132 a.m.u. 58: 58: Total charge 0.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 58: 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 30 donors and 22 acceptors were found. 58: There are 36 hydrogen bonds 58: Will use HISE for residue 29 58: Will use HISE for residue 32 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: CYS27 HIS29 58: SG90 NE2111 58: HIS29 NE2111 0.987 58: HIS32 NE2135 1.590 1.155 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 58: Before cleaning: 748 pairs 58: Before cleaning: 788 dihedrals 58: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 58: 58: going to rename amber99sb-ildn.ff/aminoacids.r2b 58: 58: going to rename amber99sb-ildn.ff/dna.r2b 58: 58: going to rename amber99sb-ildn.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 58: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 58: 58: chain #res #atoms 58: 58: 1 ' ' 16 149 58: 58: All occupancies are one 58: 58: Reading residue database... (Amber99sb-ildn) 58: 58: Processing chain 1 (149 atoms, 16 residues) 58: 58: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 58: 58: Identified residue THR18 as a starting terminus. 58: 58: Identified residue PHE33 as a ending terminus. 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 16 residues with 281 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 291, now 290 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 788 dihedrals, 72 impropers, 516 angles 58: 736 pairs, 290 bonds and 0 virtual sites 58: 58: Total mass 2088.366 a.m.u. 58: 58: Total charge 1.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 58: 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 22 donors and 22 acceptors were found. 58: There are 26 hydrogen bonds 58: Will use HISE for residue 45 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: HIS45 58: NE295 58: MET46 SD102 1.078 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 58: Before cleaning: 676 pairs 58: Before cleaning: 727 dihedrals 58: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 58: 58: going to rename amber99sb-ildn.ff/aminoacids.r2b 58: 58: going to rename amber99sb-ildn.ff/dna.r2b 58: 58: going to rename amber99sb-ildn.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 58: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 58: 58: chain #res #atoms 58: 58: 1 ' ' 16 132 58: 58: All occupancies are one 58: 58: Reading residue database... (Amber99sb-ildn) 58: 58: Processing chain 1 (132 atoms, 16 residues) 58: 58: Identified residue ALA34 as a starting terminus. 58: 58: Identified residue ALA49 as a ending terminus. 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 16 residues with 255 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 262, now 261 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 727 dihedrals, 56 impropers, 472 angles 58: 667 pairs, 261 bonds and 0 virtual sites 58: 58: Total mass 1861.124 a.m.u. 58: 58: Total charge -1.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 58: 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 22 donors and 21 acceptors were found. 58: There are 30 hydrogen bonds 58: Will use HISE for residue 60 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: HIS60 58: NE285 58: CYS62 SG98 0.803 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 58: Before cleaning: 603 pairs 58: Before cleaning: 634 dihedrals 58: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 58: 58: going to rename amber99sb-ildn.ff/aminoacids.r2b 58: 58: going to rename amber99sb-ildn.ff/dna.r2b 58: 58: going to rename amber99sb-ildn.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 58: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 58: 58: chain #res #atoms 58: 58: 1 ' ' 16 117 58: 58: All occupancies are one 58: 58: Reading residue database... (Amber99sb-ildn) 58: 58: Processing chain 1 (117 atoms, 16 residues) 58: 58: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 58: 58: Identified residue LYS50 as a starting terminus. 58: 58: Identified residue PRO65 as a ending terminus. 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 16 residues with 228 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 233, now 232 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 634 dihedrals, 48 impropers, 419 angles 58: 597 pairs, 232 bonds and 0 virtual sites 58: 58: Total mass 1662.888 a.m.u. 58: 58: Total charge -0.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 58: 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 89 donors and 98 acceptors were found. 58: There are 129 hydrogen bonds 58: Will use HISE for residue 31 58: Will use HISE for residue 51 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: CYS25 HIS31 HIS51 58: SG14 NE264 NE2226 58: HIS31 NE264 1.921 58: HIS51 NE2226 1.498 2.650 58: CYS80 SG477 0.207 1.984 1.570 58: Linking CYS-25 SG-14 and CYS-80 SG-477... 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 58: Before cleaning: 2499 pairs 58: Before cleaning: 2631 dihedrals 58: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 58: 58: going to rename amber99sb-ildn.ff/aminoacids.r2b 58: 58: going to rename amber99sb-ildn.ff/dna.r2b 58: 58: going to rename amber99sb-ildn.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 58: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 58: 58: chain #res #atoms 58: 58: 1 'A' 58 488 58: 58: All occupancies are one 58: 58: Reading residue database... (Amber99sb-ildn) 58: 58: Processing chain 1 'A' (488 atoms, 58 residues) 58: 58: Identified residue ASN24 as a starting terminus. 58: 58: Identified residue ARG81 as a ending terminus. 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 58 residues with 936 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 952, now 951 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 2631 dihedrals, 208 impropers, 1704 angles 58: 2469 pairs, 951 bonds and 0 virtual sites 58: 58: Total mass 6908.576 a.m.u. 58: 58: Total charge -6.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 58: 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (57 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 25 donors and 23 acceptors were found. 58: There are 41 hydrogen bonds 58: Will use HISE for residue 8 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: CYS3 HIS8 58: SG9 NE251 58: HIS8 NE251 1.055 58: MET12 SD83 0.763 0.990 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 58: Marked 124 virtual sites 58: Added 16 dummy masses 58: Added 26 new constraints 58: Before cleaning: 653 pairs 58: Before cleaning: 691 dihedrals 58: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 58: 58: going to rename amber99sb-ildn.ff/aminoacids.r2b 58: 58: going to rename amber99sb-ildn.ff/dna.r2b 58: 58: going to rename amber99sb-ildn.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 58: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 58: 58: chain #res #atoms 58: 58: 1 ' ' 16 128 58: 58: All occupancies are one 58: 58: Reading residue database... (Amber99sb-ildn) 58: 58: Processing chain 1 (128 atoms, 16 residues) 58: 58: Identified residue ALA2 as a starting terminus. 58: 58: Identified residue SER17 as a ending terminus. 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 16 residues with 252 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 255, now 254 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 691 dihedrals, 51 impropers, 457 angles 58: 650 pairs, 254 bonds and 130 virtual sites 58: 58: Total mass 1846.132 a.m.u. 58: 58: Total charge 0.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 58: 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 30 donors and 22 acceptors were found. 58: There are 36 hydrogen bonds 58: Will use HISE for residue 29 58: Will use HISE for residue 32 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: CYS27 HIS29 58: SG90 NE2111 58: HIS29 NE2111 0.987 58: HIS32 NE2135 1.590 1.155 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 58: Marked 132 virtual sites 58: Added 10 dummy masses 58: Added 19 new constraints 58: Before cleaning: 748 pairs 58: Before cleaning: 788 dihedrals 58: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 58: 58: going to rename amber99sb-ildn.ff/aminoacids.r2b 58: 58: going to rename amber99sb-ildn.ff/dna.r2b 58: 58: going to rename amber99sb-ildn.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 58: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 58: 58: chain #res #atoms 58: 58: 1 ' ' 16 149 58: 58: All occupancies are one 58: 58: Reading residue database... (Amber99sb-ildn) 58: 58: Processing chain 1 (149 atoms, 16 residues) 58: 58: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 58: 58: Identified residue THR18 as a starting terminus. 58: 58: Identified residue PHE33 as a ending terminus. 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 16 residues with 281 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 291, now 290 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 788 dihedrals, 72 impropers, 516 angles 58: 736 pairs, 290 bonds and 133 virtual sites 58: 58: Total mass 2088.366 a.m.u. 58: 58: Total charge 1.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 58: 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 22 donors and 22 acceptors were found. 58: There are 26 hydrogen bonds 58: Will use HISE for residue 45 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: HIS45 58: NE295 58: MET46 SD102 1.078 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 58: Marked 123 virtual sites 58: Added 22 dummy masses 58: Added 35 new constraints 58: Before cleaning: 676 pairs 58: Before cleaning: 727 dihedrals 58: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 58: 58: going to rename amber99sb-ildn.ff/aminoacids.r2b 58: 58: going to rename amber99sb-ildn.ff/dna.r2b 58: 58: going to rename amber99sb-ildn.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 58: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 58: 58: chain #res #atoms 58: 58: 1 ' ' 16 132 58: 58: All occupancies are one 58: 58: Reading residue database... (Amber99sb-ildn) 58: 58: Processing chain 1 (132 atoms, 16 residues) 58: 58: Identified residue ALA34 as a starting terminus. 58: 58: Identified residue ALA49 as a ending terminus. 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 16 residues with 255 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 262, now 261 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 727 dihedrals, 56 impropers, 472 angles 58: 667 pairs, 261 bonds and 132 virtual sites 58: 58: Total mass 1861.124 a.m.u. 58: 58: Total charge -1.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 58: 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 22 donors and 21 acceptors were found. 58: There are 30 hydrogen bonds 58: Will use HISE for residue 60 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: HIS60 58: NE285 58: CYS62 SG98 0.803 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 58: Marked 111 virtual sites 58: Added 18 dummy masses 58: Added 31 new constraints 58: Before cleaning: 603 pairs 58: Before cleaning: 634 dihedrals 58: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 58: 58: going to rename amber99sb-ildn.ff/aminoacids.r2b 58: 58: going to rename amber99sb-ildn.ff/dna.r2b 58: 58: going to rename amber99sb-ildn.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 58: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 58: 58: chain #res #atoms 58: 58: 1 ' ' 16 117 58: 58: All occupancies are one 58: 58: Reading residue database... (Amber99sb-ildn) 58: 58: Processing chain 1 (117 atoms, 16 residues) 58: 58: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 58: 58: Identified residue LYS50 as a starting terminus. 58: 58: Identified residue PRO65 as a ending terminus. 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 16 residues with 228 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 233, now 232 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 634 dihedrals, 48 impropers, 419 angles 58: 597 pairs, 232 bonds and 116 virtual sites 58: 58: Total mass 1662.888 a.m.u. 58: 58: Total charge -0.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 58: 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 89 donors and 98 acceptors were found. 58: There are 129 hydrogen bonds 58: Will use HISE for residue 31 58: Will use HISE for residue 51 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: CYS25 HIS31 HIS51 58: SG14 NE264 NE2226 58: HIS31 NE264 1.921 58: HIS51 NE2226 1.498 2.650 58: CYS80 SG477 0.207 1.984 1.570 58: Linking CYS-25 SG-14 and CYS-80 SG-477... 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 58: Marked 447 virtual sites 58: Added 58 dummy masses 58: Added 101 new constraints 58: Before cleaning: 2499 pairs 58: Before cleaning: 2631 dihedrals 58: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 58: 58: going to rename amber99sb-ildn.ff/aminoacids.r2b 58: 58: going to rename amber99sb-ildn.ff/dna.r2b 58: 58: going to rename amber99sb-ildn.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 58: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 58: 58: chain #res #atoms 58: 58: 1 'A' 58 488 58: 58: All occupancies are one 58: 58: Reading residue database... (Amber99sb-ildn) 58: 58: Processing chain 1 'A' (488 atoms, 58 residues) 58: 58: Identified residue ASN24 as a starting terminus. 58: 58: Identified residue ARG81 as a ending terminus. 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 58 residues with 936 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 952, now 951 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 2631 dihedrals, 208 impropers, 1704 angles 58: 2469 pairs, 951 bonds and 462 virtual sites 58: 58: Total mass 6908.576 a.m.u. 58: 58: Total charge -6.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 58: 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (64 ms) 58: [----------] 10 tests from Amber/Pdb2gmxTest (322 ms total) 58: 58: [----------] 1 test from AmberTip4p/Pdb2gmxTest 58: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/rna.arn 58: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 58: 58: going to rename amber99sb-ildn.ff/aminoacids.r2b 58: 58: going to rename amber99sb-ildn.ff/dna.r2b 58: 58: going to rename amber99sb-ildn.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/tip4p.pdb... 58: Read 'TIP4p ice to test that MW is handled correctly', 4 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 0 chains and 1 blocks of water and 2 residues with 4 atoms 58: 58: chain #res #atoms 58: 58: 1 ' ' 2 4 (only water) 58: 58: All occupancies are one 58: 58: Reading residue database... (Amber99sb-ildn) 58: 58: Processing chain 1 (4 atoms, 2 residues) 58: 58: Problem with chain definition, or missing terminal residues. This chain does not appear to contain a recognized chain molecule. If this is incorrect, you can edit residuetypes.dat to modify the behavior. 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 2 residues with 8 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 4, now 4 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 0 dihedrals, 0 impropers, 2 angles 58: 0 pairs, 4 bonds and 0 virtual sites 58: 58: Total mass 36.032 a.m.u. 58: 58: Total charge 0.000 e 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/tip4p.pdb. 58: 58: The Amber99sb-ildn force field and the tip4p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (12 ms) 58: [----------] 1 test from AmberTip4p/Pdb2gmxTest (12 ms total) 58: 58: [----------] 12 tests from Charmm/Pdb2gmxTest 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 25 donors and 23 acceptors were found. 58: There are 41 hydrogen bonds 58: Will use HISE for residue 8 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: CYS3 HIS8 58: SG9 NE251 58: HIS8 NE251 1.055 58: MET12 SD83 0.763 0.990 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 653 pairs 58: Before cleaning: 663 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 58: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 58: 58: chain #res #atoms 58: 58: 1 ' ' 16 128 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 (128 atoms, 16 residues) 58: 58: Identified residue ALA2 as a starting terminus. 58: 58: Identified residue SER17 as a ending terminus. 58: Start terminus ALA-2: NH3+ 58: End terminus SER-17: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 16 residues with 252 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 254, now 254 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 14 cmap torsion pairs 58: 58: There are 663 dihedrals, 48 impropers, 457 angles 58: 650 pairs, 254 bonds and 0 virtual sites 58: 58: Total mass 1846.115 a.m.u. 58: 58: Total charge 0.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 30 donors and 22 acceptors were found. 58: There are 36 hydrogen bonds 58: Will use HISE for residue 29 58: Will use HISE for residue 32 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: CYS27 HIS29 58: SG90 NE2111 58: HIS29 NE2111 0.987 58: HIS32 NE2135 1.590 1.155 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 748 pairs 58: Before cleaning: 778 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 58: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 58: 58: chain #res #atoms 58: 58: 1 ' ' 16 149 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 (149 atoms, 16 residues) 58: 58: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 58: 58: Identified residue THR18 as a starting terminus. 58: 58: Identified residue PHE33 as a ending terminus. 58: Start terminus THR-18: NH3+ 58: End terminus PHE-33: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 16 residues with 281 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 290, now 290 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 14 cmap torsion pairs 58: 58: There are 778 dihedrals, 49 impropers, 516 angles 58: 736 pairs, 290 bonds and 0 virtual sites 58: 58: Total mass 2088.361 a.m.u. 58: 58: Total charge 1.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 22 donors and 22 acceptors were found. 58: There are 26 hydrogen bonds 58: Will use HISE for residue 45 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: HIS45 58: NE295 58: MET46 SD102 1.078 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 676 pairs 58: Before cleaning: 696 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 58: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 58: 58: chain #res #atoms 58: 58: 1 ' ' 16 132 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 (132 atoms, 16 residues) 58: 58: Identified residue ALA34 as a starting terminus. 58: 58: Identified residue ALA49 as a ending terminus. 58: Start terminus ALA-34: NH3+ 58: End terminus ALA-49: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 16 residues with 255 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 261, now 261 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 14 cmap torsion pairs 58: 58: There are 696 dihedrals, 39 impropers, 472 angles 58: 667 pairs, 261 bonds and 0 virtual sites 58: 58: Total mass 1861.130 a.m.u. 58: 58: Total charge -1.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 22 donors and 21 acceptors were found. 58: There are 30 hydrogen bonds 58: Will use HISE for residue 60 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: HIS60 58: NE285 58: CYS62 SG98 0.803 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 603 pairs 58: Before cleaning: 618 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 58: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 58: 58: chain #res #atoms 58: 58: 1 ' ' 16 117 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 (117 atoms, 16 residues) 58: 58: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 58: 58: Identified residue LYS50 as a starting terminus. 58: 58: Identified residue PRO65 as a ending terminus. 58: Start terminus LYS-50: NH3+ 58: End terminus PRO-65: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 16 residues with 228 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 232, now 232 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 14 cmap torsion pairs 58: 58: There are 618 dihedrals, 38 impropers, 419 angles 58: 597 pairs, 232 bonds and 0 virtual sites 58: 58: Total mass 1662.885 a.m.u. 58: 58: Total charge 0.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 89 donors and 98 acceptors were found. 58: There are 129 hydrogen bonds 58: Will use HISE for residue 31 58: Will use HISE for residue 51 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: CYS25 HIS31 HIS51 58: SG14 NE264 NE2226 58: HIS31 NE264 1.921 58: HIS51 NE2226 1.498 2.650 58: CYS80 SG477 0.207 1.984 1.570 58: Linking CYS-25 SG-14 and CYS-80 SG-477... 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 2499 pairs 58: Before cleaning: 2524 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 58: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 58: 58: chain #res #atoms 58: 58: 1 'A' 58 488 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 'A' (488 atoms, 58 residues) 58: 58: Identified residue ASN24 as a starting terminus. 58: 58: Identified residue ARG81 as a ending terminus. 58: Start terminus ASN-24: NH3+ 58: End terminus ARG-81: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 58 residues with 936 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 951, now 951 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 56 cmap torsion pairs 58: 58: There are 2524 dihedrals, 149 impropers, 1704 angles 58: 2469 pairs, 951 bonds and 0 virtual sites 58: 58: Total mass 6908.566 a.m.u. 58: 58: Total charge -6.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 39 pairs 58: Before cleaning: 39 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/monomer.pdb... 58: Read 'GLU', 9 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 1 residues with 9 atoms 58: 58: chain #res #atoms 58: 58: 1 'X' 1 9 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 'X' (9 atoms, 1 residues) 58: 58: Identified residue GLU1 as a starting terminus. 58: 58: Identified residue GLU1 as a ending terminus. 58: Start terminus GLU-1: NH3+ 58: End terminus GLU-1: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 1 residues with 18 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 17, now 17 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 39 dihedrals, 2 impropers, 30 angles 58: 39 pairs, 17 bonds and 0 virtual sites 58: 58: Total mass 146.123 a.m.u. 58: 58: Total charge -1.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/monomer.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (12 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 25 donors and 23 acceptors were found. 58: There are 41 hydrogen bonds 58: Will use HISE for residue 8 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: CYS3 HIS8 58: SG9 NE251 58: HIS8 NE251 1.055 58: MET12 SD83 0.763 0.990 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Marked 124 virtual sites 58: Added 16 dummy masses 58: Added 26 new constraints 58: Before cleaning: 653 pairs 58: Before cleaning: 663 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb... 58: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 58: 58: chain #res #atoms 58: 58: 1 ' ' 16 128 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 (128 atoms, 16 residues) 58: 58: Identified residue ALA2 as a starting terminus. 58: 58: Identified residue SER17 as a ending terminus. 58: Start terminus ALA-2: NH3+ 58: End terminus SER-17: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 16 residues with 252 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 254, now 254 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 14 cmap torsion pairs 58: 58: There are 663 dihedrals, 48 impropers, 457 angles 58: 650 pairs, 254 bonds and 130 virtual sites 58: 58: Total mass 1846.115 a.m.u. 58: 58: Total charge 0.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/A.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 30 donors and 22 acceptors were found. 58: There are 36 hydrogen bonds 58: Will use HISE for residue 29 58: Will use HISE for residue 32 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: CYS27 HIS29 58: SG90 NE2111 58: HIS29 NE2111 0.987 58: HIS32 NE2135 1.590 1.155 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Marked 132 virtual sites 58: Added 10 dummy masses 58: Added 19 new constraints 58: Before cleaning: 748 pairs 58: Before cleaning: 778 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb... 58: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 58: 58: chain #res #atoms 58: 58: 1 ' ' 16 149 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 (149 atoms, 16 residues) 58: 58: Replaced 1 residue named GLUH to the default GLU. Use interactive selection of protonated residues if that is what you need. 58: 58: Identified residue THR18 as a starting terminus. 58: 58: Identified residue PHE33 as a ending terminus. 58: Start terminus THR-18: NH3+ 58: End terminus PHE-33: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 16 residues with 281 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 290, now 290 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 14 cmap torsion pairs 58: 58: There are 778 dihedrals, 49 impropers, 516 angles 58: 736 pairs, 290 bonds and 133 virtual sites 58: 58: Total mass 2088.361 a.m.u. 58: 58: Total charge 1.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/B.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 22 donors and 22 acceptors were found. 58: There are 26 hydrogen bonds 58: Will use HISE for residue 45 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: HIS45 58: NE295 58: MET46 SD102 1.078 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Marked 123 virtual sites 58: Added 22 dummy masses 58: Added 35 new constraints 58: Before cleaning: 676 pairs 58: Before cleaning: 696 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb... 58: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 58: 58: chain #res #atoms 58: 58: 1 ' ' 16 132 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 (132 atoms, 16 residues) 58: 58: Identified residue ALA34 as a starting terminus. 58: 58: Identified residue ALA49 as a ending terminus. 58: Start terminus ALA-34: NH3+ 58: End terminus ALA-49: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 16 residues with 255 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 261, now 261 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 14 cmap torsion pairs 58: 58: There are 696 dihedrals, 39 impropers, 472 angles 58: 667 pairs, 261 bonds and 132 virtual sites 58: 58: Total mass 1861.130 a.m.u. 58: 58: Total charge -1.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/C.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 22 donors and 21 acceptors were found. 58: There are 30 hydrogen bonds 58: Will use HISE for residue 60 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: HIS60 58: NE285 58: CYS62 SG98 0.803 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Marked 111 virtual sites 58: Added 18 dummy masses 58: Added 31 new constraints 58: Before cleaning: 603 pairs 58: Before cleaning: 618 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb... 58: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 58: 58: chain #res #atoms 58: 58: 1 ' ' 16 117 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 (117 atoms, 16 residues) 58: 58: Replaced 1 residue named ASPH to the default ASP. Use interactive selection of protonated residues if that is what you need. 58: 58: Identified residue LYS50 as a starting terminus. 58: 58: Identified residue PRO65 as a ending terminus. 58: Start terminus LYS-50: NH3+ 58: End terminus PRO-65: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 16 residues with 228 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 232, now 232 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 14 cmap torsion pairs 58: 58: There are 618 dihedrals, 38 impropers, 419 angles 58: 597 pairs, 232 bonds and 116 virtual sites 58: 58: Total mass 1662.885 a.m.u. 58: 58: Total charge 0.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/D.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 89 donors and 98 acceptors were found. 58: There are 129 hydrogen bonds 58: Will use HISE for residue 31 58: Will use HISE for residue 51 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: CYS25 HIS31 HIS51 58: SG14 NE264 NE2226 58: HIS31 NE264 1.921 58: HIS51 NE2226 1.498 2.650 58: CYS80 SG477 0.207 1.984 1.570 58: Linking CYS-25 SG-14 and CYS-80 SG-477... 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Marked 447 virtual sites 58: Added 58 dummy masses 58: Added 101 new constraints 58: Before cleaning: 2499 pairs 58: Before cleaning: 2524 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb... 58: Read 'This is a fragment of 2d4f for testing a disulfide bridge', 488 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 58 residues with 488 atoms 58: 58: chain #res #atoms 58: 58: 1 'A' 58 488 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 'A' (488 atoms, 58 residues) 58: 58: Identified residue ASN24 as a starting terminus. 58: 58: Identified residue ARG81 as a ending terminus. 58: Start terminus ASN-24: NH3+ 58: End terminus ARG-81: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 58 residues with 936 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 951, now 951 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 56 cmap torsion pairs 58: 58: There are 2524 dihedrals, 149 impropers, 1704 angles 58: 2469 pairs, 951 bonds and 462 virtual sites 58: 58: Total mass 6908.566 a.m.u. 58: 58: Total charge -6.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/E.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Marked 8 virtual sites 58: Added 2 dummy masses 58: Added 3 new constraints 58: Before cleaning: 39 pairs 58: Before cleaning: 39 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/monomer.pdb... 58: Read 'GLU', 9 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 1 residues with 9 atoms 58: 58: chain #res #atoms 58: 58: 1 'X' 1 9 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 'X' (9 atoms, 1 residues) 58: 58: Identified residue GLU1 as a starting terminus. 58: 58: Identified residue GLU1 as a ending terminus. 58: Start terminus GLU-1: NH3+ 58: End terminus GLU-1: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 1 residues with 18 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 17, now 17 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 39 dihedrals, 2 impropers, 30 angles 58: 39 pairs, 17 bonds and 9 virtual sites 58: 58: Total mass 146.123 a.m.u. 58: 58: Total charge -1.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/monomer.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (13 ms) 58: [----------] 12 tests from Charmm/Pdb2gmxTest (319 ms total) 58: 58: [----------] 8 tests from ChainSep/Pdb2gmxTest 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 25 donors and 23 acceptors were found. 58: There are 41 hydrogen bonds 58: Will use HISE for residue 8 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: CYS3 HIS8 58: SG9 NE251 58: HIS8 NE251 1.055 58: MET12 SD83 0.763 0.990 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 651 pairs 58: Before cleaning: 661 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 58: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on changing chain id only (ignoring TER records). 58: 58: Merged chains into joint molecule definitions at 2 places. 58: 58: There are 1 chains and 0 blocks of water and 16 residues with 127 atoms 58: 58: chain #res #atoms 58: 58: 1 'A' 16 127 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 'A' (127 atoms, 16 residues) 58: 58: Identified residue ALA2 as a starting terminus. 58: 58: Identified residue GLU5 as a ending terminus. 58: 58: Identified residue PHE6 as a starting terminus. 58: 58: Identified residue MET12 as a ending terminus. 58: 58: Identified residue ASN13 as a starting terminus. 58: 58: Identified residue SER17 as a ending terminus. 58: Start terminus ALA-2: NH3+ 58: End terminus GLU-5: COO- 58: Start terminus PHE-6: NH3+ 58: End terminus MET-12: COO- 58: Start terminus ASN-13: NH3+ 58: End terminus SER-17: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 16 residues with 258 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 258, now 258 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 10 cmap torsion pairs 58: 58: There are 661 dihedrals, 46 impropers, 463 angles 58: 648 pairs, 258 bonds and 0 virtual sites 58: 58: Total mass 1882.146 a.m.u. 58: 58: Total charge 0.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (22 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 123 pairs 58: Before cleaning: 123 dihedrals 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 10 donors and 7 acceptors were found. 58: There are 7 hydrogen bonds 58: Will use HISE for residue 8 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: HIS8 58: NE223 58: MET12 SD55 0.990 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 317 pairs 58: Before cleaning: 322 dihedrals 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 211 pairs 58: Before cleaning: 216 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 58: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on changing chain id only (ignoring TER records). 58: 58: There are 3 chains and 0 blocks of water and 16 residues with 127 atoms 58: 58: chain #res #atoms 58: 58: 1 'A' 4 28 58: 58: 2 'B' 7 58 58: 58: 3 'C' 5 41 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 'A' (28 atoms, 4 residues) 58: 58: Identified residue ALA2 as a starting terminus. 58: 58: Identified residue GLU5 as a ending terminus. 58: Start terminus ALA-2: NH3+ 58: End terminus GLU-5: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 4 residues with 51 atoms 58: Chain time... 58: 58: Making bonds... 58: 58: Number of bonds was 50, now 50 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 2 cmap torsion pairs 58: 58: There are 123 dihedrals, 9 impropers, 88 angles 58: 123 pairs, 50 bonds and 0 virtual sites 58: 58: Total mass 434.421 a.m.u. 58: 58: Total charge -2.000 e 58: 58: Writing topology 58: 58: Processing chain 2 'B' (58 atoms, 7 residues) 58: 58: Identified residue PHE6 as a starting terminus. 58: 58: Identified residue MET12 as a ending terminus. 58: Start terminus PHE-6: NH3+ 58: End terminus MET-12: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 7 residues with 124 atoms 58: Chain time... 58: 58: Making bonds... 58: 58: Number of bonds was 125, now 125 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 5 cmap torsion pairs 58: 58: There are 322 dihedrals, 19 impropers, 227 angles 58: 314 pairs, 125 bonds and 0 virtual sites 58: 58: Total mass 846.083 a.m.u. 58: 58: Total charge 1.000 e 58: 58: Writing topology 58: 58: Processing chain 3 'C' (41 atoms, 5 residues) 58: 58: Identified residue ASN13 as a starting terminus. 58: 58: Identified residue SER17 as a ending terminus. 58: Start terminus ASN-13: NH3+ 58: End terminus SER-17: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 5 residues with 83 atoms 58: Chain time... 58: 58: Making bonds... 58: 58: Number of bonds was 83, now 83 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 3 cmap torsion pairs 58: 58: There are 216 dihedrals, 18 impropers, 148 angles 58: 211 pairs, 83 bonds and 0 virtual sites 58: 58: Total mass 601.643 a.m.u. 58: 58: Total charge 1.000 e 58: 58: Writing topology 58: 58: Including chain 1 in system: 51 atoms 4 residues 58: 58: Including chain 2 in system: 124 atoms 7 residues 58: 58: Including chain 3 in system: 83 atoms 5 residues 58: 58: Now there are 258 atoms and 16 residues 58: 58: Total mass in system 1882.146 a.m.u. 58: 58: Total charge in system 0.000 e 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (21 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 25 donors and 23 acceptors were found. 58: There are 41 hydrogen bonds 58: Will use HISE for residue 8 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: CYS3 HIS8 58: SG9 NE251 58: HIS8 NE251 1.055 58: MET12 SD83 0.763 0.990 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 651 pairs 58: Before cleaning: 661 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 58: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records only (ignoring chain id). 58: 58: Merged chains into joint molecule definitions at 2 places. 58: 58: There are 1 chains and 0 blocks of water and 16 residues with 127 atoms 58: 58: chain #res #atoms 58: 58: 1 'A' 16 127 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 'A' (127 atoms, 16 residues) 58: 58: Identified residue ALA2 as a starting terminus. 58: 58: Identified residue ILE9 as a ending terminus. 58: 58: Identified residue LYS10 as a starting terminus. 58: 58: Identified residue MET12 as a ending terminus. 58: 58: Identified residue ASN13 as a starting terminus. 58: 58: Identified residue SER17 as a ending terminus. 58: Start terminus ALA-2: NH3+ 58: End terminus ILE-9: COO- 58: Start terminus LYS-10: NH3+ 58: End terminus MET-12: COO- 58: Start terminus ASN-13: NH3+ 58: End terminus SER-17: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 16 residues with 258 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 258, now 258 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 10 cmap torsion pairs 58: 58: There are 661 dihedrals, 46 impropers, 463 angles 58: 648 pairs, 258 bonds and 0 virtual sites 58: 58: Total mass 1882.146 a.m.u. 58: 58: Total charge 0.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (23 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 10 donors and 12 acceptors were found. 58: There are 13 hydrogen bonds 58: Will use HISE for residue 8 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: CYS3 58: SG9 58: HIS8 NE251 1.055 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 288 pairs 58: Before cleaning: 293 dihedrals 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 152 pairs 58: Before cleaning: 152 dihedrals 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 211 pairs 58: Before cleaning: 216 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 58: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records only (ignoring chain id). 58: 58: There are 3 chains and 0 blocks of water and 16 residues with 127 atoms 58: 58: chain #res #atoms 58: 58: 1 'A' 8 61 58: 58: 2 'B' 3 25 58: 58: 3 'C' 5 41 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 'A' (61 atoms, 8 residues) 58: 58: Identified residue ALA2 as a starting terminus. 58: 58: Identified residue ILE9 as a ending terminus. 58: Start terminus ALA-2: NH3+ 58: End terminus ILE-9: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 8 residues with 114 atoms 58: Chain time... 58: 58: Making bonds... 58: 58: Number of bonds was 115, now 115 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 6 cmap torsion pairs 58: 58: There are 293 dihedrals, 23 impropers, 203 angles 58: 285 pairs, 115 bonds and 0 virtual sites 58: 58: Total mass 888.952 a.m.u. 58: 58: Total charge -2.000 e 58: 58: Writing topology 58: 58: Processing chain 2 'B' (25 atoms, 3 residues) 58: 58: Identified residue LYS10 as a starting terminus. 58: 58: Identified residue MET12 as a ending terminus. 58: Start terminus LYS-10: NH3+ 58: End terminus MET-12: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 3 residues with 61 atoms 58: Chain time... 58: 58: Making bonds... 58: 58: Number of bonds was 60, now 60 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 1 cmap torsion pairs 58: 58: There are 152 dihedrals, 5 impropers, 112 angles 58: 152 pairs, 60 bonds and 0 virtual sites 58: 58: Total mass 391.552 a.m.u. 58: 58: Total charge 1.000 e 58: 58: Writing topology 58: 58: Processing chain 3 'C' (41 atoms, 5 residues) 58: 58: Identified residue ASN13 as a starting terminus. 58: 58: Identified residue SER17 as a ending terminus. 58: Start terminus ASN-13: NH3+ 58: End terminus SER-17: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 5 residues with 83 atoms 58: Chain time... 58: 58: Making bonds... 58: 58: Number of bonds was 83, now 83 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 3 cmap torsion pairs 58: 58: There are 216 dihedrals, 18 impropers, 148 angles 58: 211 pairs, 83 bonds and 0 virtual sites 58: 58: Total mass 601.643 a.m.u. 58: 58: Total charge 1.000 e 58: 58: Writing topology 58: 58: Including chain 1 in system: 114 atoms 8 residues 58: 58: Including chain 2 in system: 61 atoms 3 residues 58: 58: Including chain 3 in system: 83 atoms 5 residues 58: 58: Now there are 258 atoms and 16 residues 58: 58: Total mass in system 1882.146 a.m.u. 58: 58: Total charge in system 0.000 e 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (21 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 25 donors and 23 acceptors were found. 58: There are 41 hydrogen bonds 58: Will use HISE for residue 8 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: CYS3 HIS8 58: SG9 NE251 58: HIS8 NE251 1.055 58: MET12 SD83 0.763 0.990 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 650 pairs 58: Before cleaning: 660 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 58: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: Merged chains into joint molecule definitions at 3 places. 58: 58: There are 1 chains and 0 blocks of water and 16 residues with 127 atoms 58: 58: chain #res #atoms 58: 58: 1 'A' 16 127 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 'A' (127 atoms, 16 residues) 58: 58: Identified residue ALA2 as a starting terminus. 58: 58: Identified residue GLU5 as a ending terminus. 58: 58: Identified residue PHE6 as a starting terminus. 58: 58: Identified residue ILE9 as a ending terminus. 58: 58: Identified residue LYS10 as a starting terminus. 58: 58: Identified residue MET12 as a ending terminus. 58: 58: Identified residue ASN13 as a starting terminus. 58: 58: Identified residue SER17 as a ending terminus. 58: Start terminus ALA-2: NH3+ 58: End terminus GLU-5: COO- 58: Start terminus PHE-6: NH3+ 58: End terminus ILE-9: COO- 58: Start terminus LYS-10: NH3+ 58: End terminus MET-12: COO- 58: Start terminus ASN-13: NH3+ 58: End terminus SER-17: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 16 residues with 261 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 260, now 260 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 8 cmap torsion pairs 58: 58: There are 660 dihedrals, 45 impropers, 466 angles 58: 647 pairs, 260 bonds and 0 virtual sites 58: 58: Total mass 1900.162 a.m.u. 58: 58: Total charge 0.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (23 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: Chain identifier 'B' is used in two non-sequential blocks. They will be treated as separate chains unless you reorder your file. 58: 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 123 pairs 58: Before cleaning: 123 dihedrals 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 6 donors and 4 acceptors were found. 58: There are 3 hydrogen bonds 58: Will use HISE for residue 8 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 164 pairs 58: Before cleaning: 169 dihedrals 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 152 pairs 58: Before cleaning: 152 dihedrals 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 211 pairs 58: Before cleaning: 216 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 58: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: Chain identifier 'B' is used in two non-sequential blocks. They will be treated as separate chains unless you reorder your file. 58: 58: There are 4 chains and 0 blocks of water and 16 residues with 127 atoms 58: 58: chain #res #atoms 58: 58: 1 'A' 4 28 58: 58: 2 'B' 4 33 58: 58: 3 'B' 3 25 58: 58: 4 'C' 5 41 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 'A' (28 atoms, 4 residues) 58: 58: Identified residue ALA2 as a starting terminus. 58: 58: Identified residue GLU5 as a ending terminus. 58: Start terminus ALA-2: NH3+ 58: End terminus GLU-5: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 4 residues with 51 atoms 58: Chain time... 58: 58: Making bonds... 58: 58: Number of bonds was 50, now 50 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 2 cmap torsion pairs 58: 58: There are 123 dihedrals, 9 impropers, 88 angles 58: 123 pairs, 50 bonds and 0 virtual sites 58: 58: Total mass 434.421 a.m.u. 58: 58: Total charge -2.000 e 58: 58: Writing topology 58: 58: Processing chain 2 'B' (33 atoms, 4 residues) 58: 58: Identified residue PHE6 as a starting terminus. 58: 58: Identified residue ILE9 as a ending terminus. 58: Start terminus PHE-6: NH3+ 58: End terminus ILE-9: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 4 residues with 66 atoms 58: Chain time... 58: 58: Making bonds... 58: 58: Number of bonds was 67, now 67 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 2 cmap torsion pairs 58: 58: There are 169 dihedrals, 13 impropers, 118 angles 58: 161 pairs, 67 bonds and 0 virtual sites 58: 58: Total mass 472.547 a.m.u. 58: 58: Total charge 0.000 e 58: 58: Writing topology 58: 58: Processing chain 3 'B' (25 atoms, 3 residues) 58: 58: Identified residue LYS10 as a starting terminus. 58: 58: Identified residue MET12 as a ending terminus. 58: Start terminus LYS-10: NH3+ 58: End terminus MET-12: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 3 residues with 61 atoms 58: Chain time... 58: 58: Making bonds... 58: 58: Number of bonds was 60, now 60 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 1 cmap torsion pairs 58: 58: There are 152 dihedrals, 5 impropers, 112 angles 58: 152 pairs, 60 bonds and 0 virtual sites 58: 58: Total mass 391.552 a.m.u. 58: 58: Total charge 1.000 e 58: 58: Writing topology 58: 58: Processing chain 4 'C' (41 atoms, 5 residues) 58: 58: Identified residue ASN13 as a starting terminus. 58: 58: Identified residue SER17 as a ending terminus. 58: Start terminus ASN-13: NH3+ 58: End terminus SER-17: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 5 residues with 83 atoms 58: Chain time... 58: 58: Making bonds... 58: 58: Number of bonds was 83, now 83 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 3 cmap torsion pairs 58: 58: There are 216 dihedrals, 18 impropers, 148 angles 58: 211 pairs, 83 bonds and 0 virtual sites 58: 58: Total mass 601.643 a.m.u. 58: 58: Total charge 1.000 e 58: 58: Writing topology 58: 58: Including chain 1 in system: 51 atoms 4 residues 58: 58: Including chain 2 in system: 66 atoms 4 residues 58: 58: Including chain 3 in system: 61 atoms 3 residues 58: 58: Including chain 4 in system: 83 atoms 5 residues 58: 58: Now there are 261 atoms and 16 residues 58: 58: Total mass in system 1900.162 a.m.u. 58: 58: Total charge in system 0.000 e 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (23 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 25 donors and 23 acceptors were found. 58: There are 41 hydrogen bonds 58: Will use HISE for residue 8 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: CYS3 HIS8 58: SG9 NE251 58: HIS8 NE251 1.055 58: MET12 SD83 0.763 0.990 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 652 pairs 58: Before cleaning: 662 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 58: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records and chain id changing. 58: 58: Merged chains into joint molecule definitions at 1 places. 58: 58: There are 1 chains and 0 blocks of water and 16 residues with 127 atoms 58: 58: chain #res #atoms 58: 58: 1 'A' 16 127 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 'A' (127 atoms, 16 residues) 58: 58: Identified residue ALA2 as a starting terminus. 58: 58: Identified residue MET12 as a ending terminus. 58: 58: Identified residue ASN13 as a starting terminus. 58: 58: Identified residue SER17 as a ending terminus. 58: Start terminus ALA-2: NH3+ 58: End terminus MET-12: COO- 58: Start terminus ASN-13: NH3+ 58: End terminus SER-17: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 16 residues with 255 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 256, now 256 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 12 cmap torsion pairs 58: 58: There are 662 dihedrals, 47 impropers, 460 angles 58: 649 pairs, 256 bonds and 0 virtual sites 58: 58: Total mass 1864.131 a.m.u. 58: 58: Total charge 0.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (22 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: Analysing hydrogen-bonding network for automated assignment of histidine 58: protonation. 14 donors and 15 acceptors were found. 58: There are 20 hydrogen bonds 58: Will use HISE for residue 8 58: 9 out of 9 lines of specbond.dat converted successfully 58: Special Atom Distance matrix: 58: CYS3 HIS8 58: SG9 NE251 58: HIS8 NE251 1.055 58: MET12 SD83 0.763 0.990 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 441 pairs 58: Before cleaning: 446 dihedrals 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 211 pairs 58: Before cleaning: 216 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 58: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records and chain id changing. 58: 58: There are 2 chains and 0 blocks of water and 16 residues with 127 atoms 58: 58: chain #res #atoms 58: 58: 1 'A' 11 86 58: 58: 2 'C' 5 41 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 'A' (86 atoms, 11 residues) 58: 58: Identified residue ALA2 as a starting terminus. 58: 58: Identified residue MET12 as a ending terminus. 58: Start terminus ALA-2: NH3+ 58: End terminus MET-12: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 11 residues with 172 atoms 58: Chain time... 58: 58: Making bonds... 58: 58: Number of bonds was 173, now 173 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 9 cmap torsion pairs 58: 58: There are 446 dihedrals, 29 impropers, 312 angles 58: 438 pairs, 173 bonds and 0 virtual sites 58: 58: Total mass 1262.488 a.m.u. 58: 58: Total charge -1.000 e 58: 58: Writing topology 58: 58: Processing chain 2 'C' (41 atoms, 5 residues) 58: 58: Identified residue ASN13 as a starting terminus. 58: 58: Identified residue SER17 as a ending terminus. 58: Start terminus ASN-13: NH3+ 58: End terminus SER-17: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 5 residues with 83 atoms 58: Chain time... 58: 58: Making bonds... 58: 58: Number of bonds was 83, now 83 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 3 cmap torsion pairs 58: 58: There are 216 dihedrals, 18 impropers, 148 angles 58: 211 pairs, 83 bonds and 0 virtual sites 58: 58: Total mass 601.643 a.m.u. 58: 58: Total charge 1.000 e 58: 58: Writing topology 58: 58: Including chain 1 in system: 172 atoms 11 residues 58: 58: Including chain 2 in system: 83 atoms 5 residues 58: 58: Now there are 255 atoms and 16 residues 58: 58: Total mass in system 1864.131 a.m.u. 58: 58: Total charge in system 0.000 e 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (20 ms) 58: [----------] 8 tests from ChainSep/Pdb2gmxTest (177 ms total) 58: 58: [----------] 4 tests from ChainChanges/Pdb2gmxTest 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 83 pairs 58: Before cleaning: 83 dihedrals 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 145 pairs 58: Before cleaning: 150 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb... 58: Read 'Fragments of peptides and ions', 47 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on changing chain id only (ignoring TER records). 58: 58: There are 2 chains and 0 blocks of water and 6 residues with 47 atoms 58: 58: chain #res #atoms 58: 58: 1 'A' 3 19 58: 58: 2 'B' 3 28 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 'A' (19 atoms, 3 residues) 58: 58: Identified residue ALA2 as a starting terminus. 58: 58: Identified residue ASP4 as a ending terminus. 58: Start terminus ALA-2: NH3+ 58: End terminus ASP-4: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 3 residues with 36 atoms 58: Chain time... 58: 58: Making bonds... 58: 58: Number of bonds was 35, now 35 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 1 cmap torsion pairs 58: 58: There are 83 dihedrals, 6 impropers, 61 angles 58: 83 pairs, 35 bonds and 0 virtual sites 58: 58: Total mass 306.314 a.m.u. 58: 58: Total charge -1.000 e 58: 58: Writing topology 58: 58: Processing chain 2 'B' (28 atoms, 3 residues) 58: 58: Identified residue THR18 as a starting terminus. 58: 58: Identified residue TRP20 as a ending terminus. 58: Start terminus THR-18: NH3+ 58: End terminus TRP-20: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 3 residues with 57 atoms 58: Chain time... 58: 58: Making bonds... 58: 58: Number of bonds was 58, now 58 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 1 cmap torsion pairs 58: 58: There are 150 dihedrals, 5 impropers, 103 angles 58: 142 pairs, 58 bonds and 0 virtual sites 58: 58: Total mass 404.468 a.m.u. 58: 58: Total charge -0.000 e 58: 58: Writing topology 58: 58: Including chain 1 in system: 36 atoms 3 residues 58: 58: Including chain 2 in system: 57 atoms 3 residues 58: 58: Now there are 93 atoms and 6 residues 58: 58: Total mass in system 710.782 a.m.u. 58: 58: Total charge in system -1.000 e 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (15 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 83 pairs 58: Before cleaning: 83 dihedrals 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 145 pairs 58: Before cleaning: 150 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb... 58: Read 'Fragments of peptides and ions', 47 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records only (ignoring chain id). 58: 58: There are 2 chains and 0 blocks of water and 6 residues with 47 atoms 58: 58: chain #res #atoms 58: 58: 1 'A' 3 19 58: 58: 2 'B' 3 28 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 'A' (19 atoms, 3 residues) 58: 58: Identified residue ALA2 as a starting terminus. 58: 58: Identified residue ASP4 as a ending terminus. 58: Start terminus ALA-2: NH3+ 58: End terminus ASP-4: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 3 residues with 36 atoms 58: Chain time... 58: 58: Making bonds... 58: 58: Number of bonds was 35, now 35 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 1 cmap torsion pairs 58: 58: There are 83 dihedrals, 6 impropers, 61 angles 58: 83 pairs, 35 bonds and 0 virtual sites 58: 58: Total mass 306.314 a.m.u. 58: 58: Total charge -1.000 e 58: 58: Writing topology 58: 58: Processing chain 2 'B' (28 atoms, 3 residues) 58: 58: Identified residue THR18 as a starting terminus. 58: 58: Identified residue TRP20 as a ending terminus. 58: Start terminus THR-18: NH3+ 58: End terminus TRP-20: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 3 residues with 57 atoms 58: Chain time... 58: 58: Making bonds... 58: 58: Number of bonds was 58, now 58 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 1 cmap torsion pairs 58: 58: There are 150 dihedrals, 5 impropers, 103 angles 58: 142 pairs, 58 bonds and 0 virtual sites 58: 58: Total mass 404.468 a.m.u. 58: 58: Total charge -0.000 e 58: 58: Writing topology 58: 58: Including chain 1 in system: 36 atoms 3 residues 58: 58: Including chain 2 in system: 57 atoms 3 residues 58: 58: Now there are 93 atoms and 6 residues 58: 58: Total mass in system 710.782 a.m.u. 58: 58: Total charge in system -1.000 e 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 83 pairs 58: Before cleaning: 83 dihedrals 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 145 pairs 58: Before cleaning: 150 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb... 58: Read 'Fragments of peptides and ions', 47 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 2 chains and 0 blocks of water and 6 residues with 47 atoms 58: 58: chain #res #atoms 58: 58: 1 'A' 3 19 58: 58: 2 'B' 3 28 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 'A' (19 atoms, 3 residues) 58: 58: Identified residue ALA2 as a starting terminus. 58: 58: Identified residue ASP4 as a ending terminus. 58: Start terminus ALA-2: NH3+ 58: End terminus ASP-4: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 3 residues with 36 atoms 58: Chain time... 58: 58: Making bonds... 58: 58: Number of bonds was 35, now 35 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 1 cmap torsion pairs 58: 58: There are 83 dihedrals, 6 impropers, 61 angles 58: 83 pairs, 35 bonds and 0 virtual sites 58: 58: Total mass 306.314 a.m.u. 58: 58: Total charge -1.000 e 58: 58: Writing topology 58: 58: Processing chain 2 'B' (28 atoms, 3 residues) 58: 58: Identified residue THR18 as a starting terminus. 58: 58: Identified residue TRP20 as a ending terminus. 58: Start terminus THR-18: NH3+ 58: End terminus TRP-20: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 3 residues with 57 atoms 58: Chain time... 58: 58: Making bonds... 58: 58: Number of bonds was 58, now 58 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 1 cmap torsion pairs 58: 58: There are 150 dihedrals, 5 impropers, 103 angles 58: 142 pairs, 58 bonds and 0 virtual sites 58: 58: Total mass 404.468 a.m.u. 58: 58: Total charge -0.000 e 58: 58: Writing topology 58: 58: Including chain 1 in system: 36 atoms 3 residues 58: 58: Including chain 2 in system: 57 atoms 3 residues 58: 58: Now there are 93 atoms and 6 residues 58: 58: Total mass in system 710.782 a.m.u. 58: 58: Total charge in system -1.000 e 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 83 pairs 58: Before cleaning: 83 dihedrals 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 145 pairs 58: Before cleaning: 150 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb... 58: Read 'Fragments of peptides and ions', 47 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records and chain id changing. 58: 58: There are 2 chains and 0 blocks of water and 6 residues with 47 atoms 58: 58: chain #res #atoms 58: 58: 1 'A' 3 19 58: 58: 2 'B' 3 28 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 'A' (19 atoms, 3 residues) 58: 58: Identified residue ALA2 as a starting terminus. 58: 58: Identified residue ASP4 as a ending terminus. 58: Start terminus ALA-2: NH3+ 58: End terminus ASP-4: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 3 residues with 36 atoms 58: Chain time... 58: 58: Making bonds... 58: 58: Number of bonds was 35, now 35 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 1 cmap torsion pairs 58: 58: There are 83 dihedrals, 6 impropers, 61 angles 58: 83 pairs, 35 bonds and 0 virtual sites 58: 58: Total mass 306.314 a.m.u. 58: 58: Total charge -1.000 e 58: 58: Writing topology 58: 58: Processing chain 2 'B' (28 atoms, 3 residues) 58: 58: Identified residue THR18 as a starting terminus. 58: 58: Identified residue TRP20 as a ending terminus. 58: Start terminus THR-18: NH3+ 58: End terminus TRP-20: COO- 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 3 residues with 57 atoms 58: Chain time... 58: 58: Making bonds... 58: 58: Number of bonds was 58, now 58 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 1 cmap torsion pairs 58: 58: There are 150 dihedrals, 5 impropers, 103 angles 58: 142 pairs, 58 bonds and 0 virtual sites 58: 58: Total mass 404.468 a.m.u. 58: 58: Total charge -0.000 e 58: 58: Writing topology 58: 58: Including chain 1 in system: 36 atoms 3 residues 58: 58: Including chain 2 in system: 57 atoms 3 residues 58: 58: Now there are 93 atoms and 6 residues 58: 58: Total mass in system 710.782 a.m.u. 58: 58: Total charge in system -1.000 e 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/fragments.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) 58: [----------] 4 tests from ChainChanges/Pdb2gmxTest (63 ms total) 58: 58: [----------] 4 tests from Cyclic/Pdb2gmxTest 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: WARNING: all CONECT records are ignored 58: Chain identifier 'Q' is used in two non-sequential blocks. They will be treated as separate chains unless you reorder your file. 58: 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 6040 pairs 58: Before cleaning: 6605 dihedrals 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 6040 pairs 58: Before cleaning: 6605 dihedrals 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-rna.pdb... 58: Read 'L1 RIBOZYME RNA LIGASE', 3087 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: Chain identifier 'Q' is used in two non-sequential blocks. They will be treated as separate chains unless you reorder your file. 58: 58: Moved all the water blocks to the end 58: 58: There are 3 chains and 2 blocks of water and 175 residues with 3087 atoms 58: 58: chain #res #atoms 58: 58: 1 'P' 71 1527 58: 58: 2 'Q' 71 1527 58: 58: 3 'Q' 7 7 58: 58: 4 ' ' 10 10 (only water) 58: 58: 5 ' ' 16 16 (only water) 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 'P' (1527 atoms, 71 residues) 58: 58: Identified residue G1 as a starting terminus. 58: 58: Identified residue U71 as a ending terminus. 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 71 residues with 2297 atoms 58: Chain time... 58: 58: Making bonds... 58: 58: Number of bonds was 2481, now 2481 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 6605 dihedrals, 183 impropers, 4434 angles 58: 5827 pairs, 2481 bonds and 0 virtual sites 58: 58: Total mass 22984.514 a.m.u. 58: 58: Total charge -71.000 e 58: 58: Writing topology 58: 58: Processing chain 2 'Q' (1527 atoms, 71 residues) 58: 58: Identified residue G1 as a starting terminus. 58: 58: Identified residue U71 as a ending terminus. 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 71 residues with 2297 atoms 58: Chain time... 58: 58: Making bonds... 58: 58: Number of bonds was 2481, now 2481 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 6605 dihedrals, 183 impropers, 4434 angles 58: 5827 pairs, 2481 bonds and 0 virtual sites 58: 58: Total mass 22984.514 a.m.u. 58: 58: Total charge -71.000 e 58: 58: Writing topology 58: 58: Processing chain 3 'Q' (7 atoms, 7 residues) 58: 58: Residue MG72 has type 'Ion', assuming it is not linked into a chain. 58: 58: Residue MG73 has type 'Ion', assuming it is not linked into a chain. 58: 58: Residue MG74 has type 'Ion', assuming it is not linked into a chain. 58: 58: Residue MG75 has type 'Ion', assuming it is not linked into a chain. 58: 58: Residue MG76 has type 'Ion', assuming it is not linked into a chain. 58: 58: Disabling further notes about ions. 58: 58: Problem with chain definition, or missing terminal residues. This chain does not appear to contain a recognized chain molecule. If this is incorrect, you can edit residuetypes.dat to modify the behavior. 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 7 residues with 7 atoms 58: Chain time... 58: 58: Making bonds... 58: 58: No bonds 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 0 dihedrals, 0 impropers, 0 angles 58: 0 pairs, 0 bonds and 0 virtual sites 58: 58: Total mass 170.135 a.m.u. 58: 58: Total charge 14.000 e 58: 58: Writing topology 58: 58: Processing chain 4 (10 atoms, 10 residues) 58: 58: Problem with chain definition, or missing terminal residues. This chain does not appear to contain a recognized chain molecule. If this is incorrect, you can edit residuetypes.dat to modify the behavior. 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 10 residues with 30 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 30, now 30 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 0 dihedrals, 0 impropers, 30 angles 58: 0 pairs, 30 bonds and 0 virtual sites 58: 58: Total mass 180.154 a.m.u. 58: 58: Total charge 0.000 e 58: 58: Processing chain 5 (16 atoms, 16 residues) 58: 58: Problem with chain definition, or missing terminal residues. This chain does not appear to contain a recognized chain molecule. If this is incorrect, you can edit residuetypes.dat to modify the behavior. 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 16 residues with 48 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 48, now 48 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 0 dihedrals, 0 impropers, 48 angles 58: 0 pairs, 48 bonds and 0 virtual sites 58: 58: Total mass 288.246 a.m.u. 58: 58: Total charge 0.000 e 58: 58: Including chain 1 in system: 2297 atoms 71 residues 58: 58: Including chain 2 in system: 2297 atoms 71 residues 58: 58: Including chain 3 in system: 7 atoms 7 residues 58: 58: Including chain 4 in system: 30 atoms 10 residues 58: 58: Including chain 5 in system: 48 atoms 16 residues 58: 58: Now there are 4679 atoms and 175 residues 58: 58: Total mass in system 46607.562 a.m.u. 58: 58: Total charge in system -128.000 e 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-rna.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (179 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 2325 pairs 58: Before cleaning: 2325 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-prot.pdb... 58: Read 'CARNOCYCLIN-A', 413 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 60 residues with 413 atoms 58: 58: chain #res #atoms 58: 58: 1 'A' 60 413 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 'A' (413 atoms, 60 residues) 58: 58: Identified residue LEU1 as a starting terminus. 58: 58: Identified residue LEU60 as a ending terminus. 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 60 residues with 878 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 880, now 880 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 60 cmap torsion pairs 58: 58: There are 2325 dihedrals, 137 impropers, 1614 angles 58: 2319 pairs, 880 bonds and 0 virtual sites 58: 58: Total mass 5866.087 a.m.u. 58: 58: Total charge 4.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-prot.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (48 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: WARNING: all CONECT records are ignored 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 12080 pairs 58: Before cleaning: 13210 dihedrals 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-rna.pdb... 58: Read 'L1 RIBOZYME RNA LIGASE', 3087 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: Moved all the water blocks to the end 58: 58: Merged chains into joint molecule definitions at 2 places. 58: 58: There are 1 chains and 2 blocks of water and 175 residues with 3087 atoms 58: 58: chain #res #atoms 58: 58: 1 'P' 149 3061 58: 58: 2 ' ' 10 10 (only water) 58: 58: 3 ' ' 16 16 (only water) 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 'P' (3061 atoms, 149 residues) 58: 58: Identified residue G1 as a starting terminus. 58: 58: Identified residue U71 as a ending terminus. 58: 58: Identified residue G1 as a starting terminus. 58: 58: Identified residue U71 as a ending terminus. 58: 58: Residue MG72 has type 'Ion', assuming it is not linked into a chain. 58: 58: Residue MG73 has type 'Ion', assuming it is not linked into a chain. 58: 58: Residue MG74 has type 'Ion', assuming it is not linked into a chain. 58: 58: Residue MG75 has type 'Ion', assuming it is not linked into a chain. 58: 58: Residue MG76 has type 'Ion', assuming it is not linked into a chain. 58: 58: Disabling further notes about ions. 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 149 residues with 4601 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 4962, now 4962 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 13210 dihedrals, 366 impropers, 8868 angles 58: 11654 pairs, 4962 bonds and 0 virtual sites 58: 58: Total mass 46139.162 a.m.u. 58: 58: Total charge -128.000 e 58: 58: Writing topology 58: 58: Processing chain 2 (10 atoms, 10 residues) 58: 58: Problem with chain definition, or missing terminal residues. This chain does not appear to contain a recognized chain molecule. If this is incorrect, you can edit residuetypes.dat to modify the behavior. 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 10 residues with 30 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 30, now 30 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 0 dihedrals, 0 impropers, 30 angles 58: 0 pairs, 30 bonds and 0 virtual sites 58: 58: Total mass 180.154 a.m.u. 58: 58: Total charge 0.000 e 58: 58: Processing chain 3 (16 atoms, 16 residues) 58: 58: Problem with chain definition, or missing terminal residues. This chain does not appear to contain a recognized chain molecule. If this is incorrect, you can edit residuetypes.dat to modify the behavior. 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 16 residues with 48 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 48, now 48 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 0 dihedrals, 0 impropers, 48 angles 58: 0 pairs, 48 bonds and 0 virtual sites 58: 58: Total mass 288.246 a.m.u. 58: 58: Total charge 0.000 e 58: 58: Including chain 1 in system: 4601 atoms 149 residues 58: 58: Including chain 2 in system: 30 atoms 10 residues 58: 58: Including chain 3 in system: 48 atoms 16 residues 58: 58: Now there are 4679 atoms and 175 residues 58: 58: Total mass in system 46607.562 a.m.u. 58: 58: Total charge in system -128.000 e 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-rna.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (260 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b 58: All occupancies are one 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/atomtypes.atp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.rtp 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/lipids.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.hdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.n.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.c.tdb 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.c.tdb 58: 9 out of 9 lines of specbond.dat converted successfully 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/dna.arn 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.arn 58: Before cleaning: 2325 pairs 58: Before cleaning: 2325 dihedrals 58: Using the Charmm27 force field in directory charmm27.ff 58: 58: going to rename charmm27.ff/aminoacids.r2b 58: 58: going to rename charmm27.ff/rna.r2b 58: Reading /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-prot.pdb... 58: Read 'CARNOCYCLIN-A', 413 atoms 58: 58: Analyzing pdb file 58: Splitting chemical chains based on TER records or chain id changing. 58: 58: There are 1 chains and 0 blocks of water and 60 residues with 413 atoms 58: 58: chain #res #atoms 58: 58: 1 'A' 60 413 58: 58: All occupancies are one 58: 58: Reading residue database... (Charmm27) 58: 58: Processing chain 1 'A' (413 atoms, 60 residues) 58: 58: Identified residue LEU1 as a starting terminus. 58: 58: Identified residue LEU60 as a ending terminus. 58: 58: Checking for duplicate atoms.... 58: 58: Generating any missing hydrogen atoms and/or adding termini. 58: 58: Now there are 60 residues with 878 atoms 58: 58: Making bonds... 58: 58: Number of bonds was 880, now 880 58: 58: Generating angles, dihedrals and pairs... 58: 58: Making cmap torsions... 58: 58: There are 60 cmap torsion pairs 58: 58: There are 2325 dihedrals, 137 impropers, 1614 angles 58: 2319 pairs, 880 bonds and 0 virtual sites 58: 58: Total mass 5866.087 a.m.u. 58: 58: Total charge 4.000 e 58: 58: Writing topology 58: 58: Writing coordinate file... 58: 58: --------- PLEASE NOTE ------------ 58: 58: You have successfully generated a topology from: /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/cyc-prot.pdb. 58: 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (48 ms) 58: [----------] 4 tests from Cyclic/Pdb2gmxTest (536 ms total) 58: 58: [----------] Global test environment tear-down 58: [==========] 39 tests from 6 test suites ran. (1431 ms total) 58: [ PASSED ] 39 tests. 58/96 Test #58: Pdb2gmx3Test ................................. Passed 1.72 sec test 59 Start 59: CorrelationsTest 59: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/correlations-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/CorrelationsTest.xml" 59: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/correlationfunctions/tests 59: Test timeout computed to be: 30 59: [==========] Running 21 tests from 3 test suites. 59: [----------] Global test environment set-up. 59: [----------] 10 tests from AutocorrTest 59: [ RUN ] AutocorrTest.EacNormal 59: [ OK ] AutocorrTest.EacNormal (40 ms) 59: [ RUN ] AutocorrTest.EacNoNormalize 59: [ OK ] AutocorrTest.EacNoNormalize (20 ms) 59: [ RUN ] AutocorrTest.EacCos 59: [ OK ] AutocorrTest.EacCos (44 ms) 59: [ RUN ] AutocorrTest.EacVector 59: [ OK ] AutocorrTest.EacVector (66 ms) 59: [ RUN ] AutocorrTest.EacRcross 59: [ OK ] AutocorrTest.EacRcross (1 ms) 59: [ RUN ] AutocorrTest.EacP0 59: [ OK ] AutocorrTest.EacP0 (67 ms) 59: [ RUN ] AutocorrTest.EacP1 59: [ OK ] AutocorrTest.EacP1 (69 ms) 59: [ RUN ] AutocorrTest.EacP2 59: [ OK ] AutocorrTest.EacP2 (137 ms) 59: [ RUN ] AutocorrTest.EacP3 59: [ OK ] AutocorrTest.EacP3 (2 ms) 59: [ RUN ] AutocorrTest.EacP4 59: [ OK ] AutocorrTest.EacP4 (67 ms) 59: [----------] 10 tests from AutocorrTest (520 ms total) 59: 59: [----------] 10 tests from ExpfitTest 59: [ RUN ] ExpfitTest.EffnEXP1 59: [ OK ] ExpfitTest.EffnEXP1 (0 ms) 59: [ RUN ] ExpfitTest.EffnEXP2 59: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 59: [ RUN ] ExpfitTest.EffnEXPEXP 59: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) 59: [ RUN ] ExpfitTest.EffnEXP5 59: [ OK ] ExpfitTest.EffnEXP5 (2 ms) 59: [ RUN ] ExpfitTest.EffnEXP7 59: [ OK ] ExpfitTest.EffnEXP7 (1 ms) 59: [ RUN ] ExpfitTest.EffnEXP9 59: [ OK ] ExpfitTest.EffnEXP9 (8 ms) 59: [ RUN ] ExpfitTest.EffnERF 59: [ OK ] ExpfitTest.EffnERF (1 ms) 59: [ RUN ] ExpfitTest.EffnERREST 59: [ OK ] ExpfitTest.EffnERREST (1 ms) 59: [ RUN ] ExpfitTest.EffnVAC 59: [ OK ] ExpfitTest.EffnVAC (3 ms) 59: [ RUN ] ExpfitTest.EffnPRES 59: [ OK ] ExpfitTest.EffnPRES (7 ms) 59: [----------] 10 tests from ExpfitTest (28 ms total) 59: 59: [----------] 1 test from ManyAutocorrelationTest 59: [ RUN ] ManyAutocorrelationTest.Empty 59: [ OK ] ManyAutocorrelationTest.Empty (0 ms) 59: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 59: 59: [----------] Global test environment tear-down 59: [==========] 21 tests from 3 test suites ran. (553 ms total) 59: [ PASSED ] 21 tests. 59/96 Test #59: CorrelationsTest ............................. Passed 0.85 sec test 60 Start 60: AnalysisDataUnitTests 60: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/analysisdata-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/AnalysisDataUnitTests.xml" 60: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests 60: Test timeout computed to be: 30 60: [==========] Running 69 tests from 14 test suites. 60: [----------] Global test environment set-up. 60: [----------] 3 tests from AnalysisDataInitializationTest 60: [ RUN ] AnalysisDataInitializationTest.BasicInitialization 60: [ OK ] AnalysisDataInitializationTest.BasicInitialization (0 ms) 60: [ RUN ] AnalysisDataInitializationTest.ChecksMultiColumnModules 60: [ OK ] AnalysisDataInitializationTest.ChecksMultiColumnModules (0 ms) 60: [ RUN ] AnalysisDataInitializationTest.ChecksMultipointModules 60: [ OK ] AnalysisDataInitializationTest.ChecksMultipointModules (0 ms) 60: [----------] 3 tests from AnalysisDataInitializationTest (0 ms total) 60: 60: [----------] 8 tests from AnalysisDataCommonTest/0, where TypeParam = gmx::test::(anonymous namespace)::SimpleInputData 60: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectly 60: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectly (0 ms) 60: [ RUN ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly 60: [ OK ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly (0 ms) 60: [ RUN ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly 60: [ OK ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly (0 ms) 60: [ RUN ] AnalysisDataCommonTest/0.CallsColumnModuleCorrectly 60: [ OK ] AnalysisDataCommonTest/0.CallsColumnModuleCorrectly (0 ms) 60: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectlyWithOutOfOrderFrames 60: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 60: [ RUN ] AnalysisDataCommonTest/0.FullStorageWorks 60: [ OK ] AnalysisDataCommonTest/0.FullStorageWorks (0 ms) 60: [ RUN ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData 60: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 60: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 60: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) 60: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) 60: 60: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = gmx::test::(anonymous namespace)::DataSetsInputData 60: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly 60: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectly (0 ms) 60: [ RUN ] AnalysisDataCommonTest/1.CallsParallelModuleCorrectly 60: [ OK ] AnalysisDataCommonTest/1.CallsParallelModuleCorrectly (0 ms) 60: [ RUN ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly 60: [ OK ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly (0 ms) 60: [ RUN ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly 60: [ OK ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly (0 ms) 60: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames 60: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 60: [ RUN ] AnalysisDataCommonTest/1.FullStorageWorks 60: [ OK ] AnalysisDataCommonTest/1.FullStorageWorks (0 ms) 60: [ RUN ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData 60: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 60: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 60: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) 60: [----------] 8 tests from AnalysisDataCommonTest/1 (2 ms total) 60: 60: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = gmx::test::(anonymous namespace)::MultipointInputData 60: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly 60: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectly (0 ms) 60: [ RUN ] AnalysisDataCommonTest/2.CallsParallelModuleCorrectly 60: [ OK ] AnalysisDataCommonTest/2.CallsParallelModuleCorrectly (0 ms) 60: [ RUN ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly 60: [ OK ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly (0 ms) 60: [ RUN ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly 60: [ OK ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly (0 ms) 60: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames 60: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 60: [ RUN ] AnalysisDataCommonTest/2.FullStorageWorks 60: [ OK ] AnalysisDataCommonTest/2.FullStorageWorks (0 ms) 60: [ RUN ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData 60: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 60: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 60: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) 60: [----------] 8 tests from AnalysisDataCommonTest/2 (2 ms total) 60: 60: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = gmx::test::(anonymous namespace)::MultipointDataSetsInputData 60: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly 60: [ OK ] AnalysisDataCommonTest/3.CallsModuleCorrectly (0 ms) 60: [ RUN ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly 60: [ OK ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly (0 ms) 60: [ RUN ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly 60: [ OK ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly (0 ms) 60: [ RUN ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly 60: [ OK ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly (0 ms) 60: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames 60: [ OK ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 60: [ RUN ] AnalysisDataCommonTest/3.FullStorageWorks 60: [ OK ] AnalysisDataCommonTest/3.FullStorageWorks (0 ms) 60: [ RUN ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData 60: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 60: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 60: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) 60: [----------] 8 tests from AnalysisDataCommonTest/3 (2 ms total) 60: 60: [----------] 4 tests from AnalysisArrayDataTest 60: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly 60: [ OK ] AnalysisArrayDataTest.CallsModuleCorrectly (0 ms) 60: [ RUN ] AnalysisArrayDataTest.StorageWorks 60: [ OK ] AnalysisArrayDataTest.StorageWorks (0 ms) 60: [ RUN ] AnalysisArrayDataTest.CanSetXAxis 60: [ OK ] AnalysisArrayDataTest.CanSetXAxis (0 ms) 60: [ RUN ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount 60: [ OK ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount (0 ms) 60: [----------] 4 tests from AnalysisArrayDataTest (0 ms total) 60: 60: [----------] 6 tests from AverageModuleTest 60: [ RUN ] AverageModuleTest.BasicTest 60: [ OK ] AverageModuleTest.BasicTest (0 ms) 60: [ RUN ] AverageModuleTest.HandlesMultipointData 60: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) 60: [ RUN ] AverageModuleTest.HandlesMultipleDataSets 60: [ OK ] AverageModuleTest.HandlesMultipleDataSets (0 ms) 60: [ RUN ] AverageModuleTest.HandlesDataSetAveraging 60: [ OK ] AverageModuleTest.HandlesDataSetAveraging (0 ms) 60: [ RUN ] AverageModuleTest.CanCustomizeXAxis 60: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 60: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 60: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) 60: [----------] 6 tests from AverageModuleTest (2 ms total) 60: 60: [----------] 2 tests from FrameAverageModuleTest 60: [ RUN ] FrameAverageModuleTest.BasicTest 60: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 60: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 60: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) 60: [----------] 2 tests from FrameAverageModuleTest (0 ms total) 60: 60: [----------] 7 tests from AnalysisHistogramSettingsTest 60: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins 60: [ OK ] AnalysisHistogramSettingsTest.InitializesFromBins (0 ms) 60: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBinsWithIntegerBins 60: [ OK ] AnalysisHistogramSettingsTest.InitializesFromBinsWithIntegerBins (0 ms) 60: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCount 60: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCount (0 ms) 60: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidth 60: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidth (0 ms) 60: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCountAndIntegerBins 60: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCountAndIntegerBins (0 ms) 60: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidthAndIntegerBins 60: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidthAndIntegerBins (0 ms) 60: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithRoundedRange 60: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithRoundedRange (0 ms) 60: [----------] 7 tests from AnalysisHistogramSettingsTest (0 ms total) 60: 60: [----------] 2 tests from SimpleHistogramModuleTest 60: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectly 60: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) 60: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll 60: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 60: [----------] 2 tests from SimpleHistogramModuleTest (1 ms total) 60: 60: [----------] 3 tests from WeightedHistogramModuleTest 60: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly 60: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (0 ms) 60: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll 60: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 60: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets 60: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) 60: [----------] 3 tests from WeightedHistogramModuleTest (1 ms total) 60: 60: [----------] 3 tests from BinAverageModuleTest 60: [ RUN ] BinAverageModuleTest.ComputesCorrectly 60: [ OK ] BinAverageModuleTest.ComputesCorrectly (0 ms) 60: [ RUN ] BinAverageModuleTest.ComputesCorrectlyWithAll 60: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 60: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets 60: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) 60: [----------] 3 tests from BinAverageModuleTest (1 ms total) 60: 60: [----------] 4 tests from AbstractAverageHistogramTest 60: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly 60: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (0 ms) 60: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram 60: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms) 60: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth 60: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 60: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 60: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) 60: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total) 60: 60: [----------] 3 tests from LifetimeModuleTest 60: [ RUN ] LifetimeModuleTest.BasicTest 60: [ OK ] LifetimeModuleTest.BasicTest (0 ms) 60: [ RUN ] LifetimeModuleTest.CumulativeTest 60: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 60: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 60: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) 60: [----------] 3 tests from LifetimeModuleTest (1 ms total) 60: 60: [----------] Global test environment tear-down 60: [==========] 69 tests from 14 test suites ran. (21 ms total) 60: [ PASSED ] 69 tests. 60/96 Test #60: AnalysisDataUnitTests ........................ Passed 0.31 sec test 61 Start 61: CoordinateIOTests 61: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/coordinateio-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/CoordinateIOTests.xml" 61: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests 61: Test timeout computed to be: 30 61: [==========] Running 67 tests from 20 test suites. 61: [----------] Global test environment set-up. 61: [----------] 1 test from OutputSelectorDeathTest 61: [ RUN ] OutputSelectorDeathTest.RejectsBadSelection 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (1 ms) 61: [----------] 1 test from OutputSelectorDeathTest (1 ms total) 61: 61: [----------] 5 tests from TrajectoryFrameWriterTest 61: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) 61: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (1 ms) 61: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (1 ms) 61: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (2 ms) 61: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 61: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) 61: [----------] 5 tests from TrajectoryFrameWriterTest (6 ms total) 61: 61: [----------] 5 tests from OutputAdapterContainer 61: [ RUN ] OutputAdapterContainer.MakeEmpty 61: [ OK ] OutputAdapterContainer.MakeEmpty (0 ms) 61: [ RUN ] OutputAdapterContainer.AddAdapter 61: [ OK ] OutputAdapterContainer.AddAdapter (0 ms) 61: [ RUN ] OutputAdapterContainer.RejectBadAdapter 61: [ OK ] OutputAdapterContainer.RejectBadAdapter (0 ms) 61: [ RUN ] OutputAdapterContainer.RejectDuplicateAdapter 61: [ OK ] OutputAdapterContainer.RejectDuplicateAdapter (0 ms) 61: [ RUN ] OutputAdapterContainer.AcceptMultipleAdapters 61: [ OK ] OutputAdapterContainer.AcceptMultipleAdapters (0 ms) 61: [----------] 5 tests from OutputAdapterContainer (0 ms total) 61: 61: [----------] 3 tests from RegisterFrameConverterTest 61: [ RUN ] RegisterFrameConverterTest.NoConverterWorks 61: [ OK ] RegisterFrameConverterTest.NoConverterWorks (0 ms) 61: [ RUN ] RegisterFrameConverterTest.RegistrationWorks 61: [ OK ] RegisterFrameConverterTest.RegistrationWorks (0 ms) 61: [ RUN ] RegisterFrameConverterTest.NewConverterCanInvalidateGuarantees 61: [ OK ] RegisterFrameConverterTest.NewConverterCanInvalidateGuarantees (0 ms) 61: [----------] 3 tests from RegisterFrameConverterTest (0 ms total) 61: 61: [----------] 5 tests from FlagTest 61: [ RUN ] FlagTest.CanSetSimpleFlag 61: [ OK ] FlagTest.CanSetSimpleFlag (0 ms) 61: [ RUN ] FlagTest.CanAddNewBox 61: [ OK ] FlagTest.CanAddNewBox (0 ms) 61: [ RUN ] FlagTest.SetsImplicitPrecisionChange 61: [ OK ] FlagTest.SetsImplicitPrecisionChange (0 ms) 61: [ RUN ] FlagTest.SetsImplicitStartTimeChange 61: [ OK ] FlagTest.SetsImplicitStartTimeChange (0 ms) 61: [ RUN ] FlagTest.SetsImplicitTimeStepChange 61: [ OK ] FlagTest.SetsImplicitTimeStepChange (0 ms) 61: [----------] 5 tests from FlagTest (0 ms total) 61: 61: [----------] 5 tests from SetAtomsTest 61: [ RUN ] SetAtomsTest.RemovesExistingAtoms 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] SetAtomsTest.RemovesExistingAtoms (1 ms) 61: [ RUN ] SetAtomsTest.AddsNewAtoms 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] SetAtomsTest.AddsNewAtoms (1 ms) 61: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (1 ms) 61: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (1 ms) 61: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) 61: [----------] 5 tests from SetAtomsTest (6 ms total) 61: 61: [----------] 2 tests from SetBothTimeTest 61: [ RUN ] SetBothTimeTest.StartTimeZeroWorks 61: [ OK ] SetBothTimeTest.StartTimeZeroWorks (0 ms) 61: [ RUN ] SetBothTimeTest.SetStartTimeNonZeroWorks 61: [ OK ] SetBothTimeTest.SetStartTimeNonZeroWorks (0 ms) 61: [----------] 2 tests from SetBothTimeTest (0 ms total) 61: 61: [----------] 2 tests from SetStartTimeTest 61: [ RUN ] SetStartTimeTest.WorksWithNonZeroStart 61: [ OK ] SetStartTimeTest.WorksWithNonZeroStart (0 ms) 61: [ RUN ] SetStartTimeTest.WorksWithZeroStart 61: [ OK ] SetStartTimeTest.WorksWithZeroStart (0 ms) 61: [----------] 2 tests from SetStartTimeTest (0 ms total) 61: 61: [----------] 1 test from SetTimeStepTest 61: [ RUN ] SetTimeStepTest.SetTimeStepWorks 61: [ OK ] SetTimeStepTest.SetTimeStepWorks (0 ms) 61: [----------] 1 test from SetTimeStepTest (0 ms total) 61: 61: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest 61: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (1 ms) 61: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (1 ms) 61: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (1 ms) 61: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (1 ms) 61: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (1 ms) 61: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) 61: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (8 ms total) 61: 61: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 61: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (1 ms) 61: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (1 ms) 61: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) 61: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (3 ms total) 61: 61: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 61: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 61: [ OK ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 (0 ms) 61: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/1 61: [ OK ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/1 (0 ms) 61: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/2 61: [ OK ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/2 (0 ms) 61: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles (0 ms total) 61: 61: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles 61: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/0 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (2 ms) 61: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) 61: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) 61: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) 61: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (10 ms total) 61: 61: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 61: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (1 ms) 61: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/1 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (1 ms) 61: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) 61: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (4 ms total) 61: 61: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 61: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 61: [ OK ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 (0 ms) 61: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/1 61: [ OK ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/1 (0 ms) 61: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/2 61: [ OK ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/2 (0 ms) 61: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles (0 ms total) 61: 61: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles 61: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/0 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (1 ms) 61: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/1 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) 61: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (2 ms total) 61: 61: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 61: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 61: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 (0 ms) 61: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/1 61: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/1 (0 ms) 61: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/2 61: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/2 (0 ms) 61: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/3 61: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/3 (0 ms) 61: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles (0 ms total) 61: 61: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles 61: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms) 61: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) 61: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (2 ms total) 61: 61: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 61: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 61: [ OK ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 (0 ms) 61: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/1 61: [ OK ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/1 (0 ms) 61: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/2 61: [ OK ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/2 (0 ms) 61: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/3 61: [ OK ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/3 (0 ms) 61: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles (0 ms total) 61: 61: [----------] 4 tests from ModuleSupported/NoOptionalOutput 61: [ RUN ] ModuleSupported/NoOptionalOutput.Works/0 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (1 ms) 61: [ RUN ] ModuleSupported/NoOptionalOutput.Works/1 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (1 ms) 61: [ RUN ] ModuleSupported/NoOptionalOutput.Works/2 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (1 ms) 61: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed 61: based on residue and atom names, since they could not be 61: definitively assigned from the information in your input 61: files. These guessed numbers might deviate from the mass 61: and radius of the atom type. Please check the output 61: files if necessary. Note, that this functionality may 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) 61: [----------] 4 tests from ModuleSupported/NoOptionalOutput (5 ms total) 61: 61: [----------] Global test environment tear-down 61: [==========] 67 tests from 20 test suites ran. (53 ms total) 61: [ PASSED ] 67 tests. 61/96 Test #61: CoordinateIOTests ............................ Passed 0.35 sec test 62 Start 62: TrajectoryAnalysisUnitTests 62: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/trajectoryanalysis-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/TrajectoryAnalysisUnitTests.xml" 62: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests 62: Test timeout computed to be: 1920 62: [==========] Running 393 tests from 21 test suites. 62: [----------] Global test environment set-up. 62: [----------] 11 tests from AngleModuleTest 62: [ RUN ] AngleModuleTest.ComputesSimpleAngles 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] AngleModuleTest.ComputesSimpleAngles (2 ms) 62: [ RUN ] AngleModuleTest.ComputesDihedrals 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] AngleModuleTest.ComputesDihedrals (1 ms) 62: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] AngleModuleTest.ComputesVectorPairAngles (1 ms) 62: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) 62: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (1 ms) 62: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) 62: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 62: Reading frames from gro file 'Test system for different angles', 33 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Analyzed 2 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms) 62: [ RUN ] AngleModuleTest.ComputesMultipleAngles 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] AngleModuleTest.ComputesMultipleAngles (1 ms) 62: [ RUN ] AngleModuleTest.HandlesDynamicSelections 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) 62: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) 62: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) 62: [----------] 11 tests from AngleModuleTest (17 ms total) 62: 62: [----------] 5 tests from ClustsizeTest 62: [ RUN ] ClustsizeTest.NoMolDefaultCutoff 62: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 62: There is one group in the index 62: '', 24 atoms 62: Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Total number of atoms in clusters = 24 62: cmid: 2, cmax: 4, max_size: 6 62: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 62: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) 62: [ RUN ] ClustsizeTest.NoMolShortCutoff 62: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 62: There is one group in the index 62: '', 24 atoms 62: Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Total number of atoms in clusters = 24 62: cmid: 1, cmax: 6, max_size: 6 62: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 62: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) 62: [ RUN ] ClustsizeTest.MolDefaultCutoff 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: '', 24 atoms 62: Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Total number of atoms in clusters = 8 62: cmid: 2, cmax: 4, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 62: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (4 ms) 62: [ RUN ] ClustsizeTest.MolShortCutoff 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: '', 24 atoms 62: Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Total number of atoms in clusters = 8 62: cmid: 1, cmax: 6, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 62: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) 62: [ RUN ] ClustsizeTest.MolCSize 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: '', 24 atoms 62: Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Total number of atoms in clusters = 8 62: cmid: 2, cmax: 4, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 62: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) 62: [----------] 5 tests from ClustsizeTest (12 ms total) 62: 62: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 62: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp 62: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (0 ms) 62: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory 62: Reading frames from gro file 'Test system', 8 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Analyzed 2 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms) 62: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 62: Reading frames from gro file 'Test system', 8 atoms. 62: Reading frame 0 time 0.000 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) 62: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 62: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) 62: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (3 ms total) 62: 62: [----------] 4 tests from ConvertTrjModuleTest 62: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (6 ms) 62: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (5 ms) 62: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 62: Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Analyzed 2 frames, last time 0.000 62: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (1 ms) 62: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 62: Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Analyzed 2 frames, last time 0.000 62: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) 62: [----------] 4 tests from ConvertTrjModuleTest (14 ms total) 62: 62: [----------] 6 tests from DistanceModuleTest 62: [ RUN ] DistanceModuleTest.ComputesDistances 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: atomname S1 S2: 62: Number of samples: 5 62: Average distance: 1.43246 nm 62: Standard deviation: 0.96700 nm 62: [ OK ] DistanceModuleTest.ComputesDistances (1 ms) 62: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: atomname S1 S2: 62: Number of samples: 5 62: Average distance: 1.43246 nm 62: Standard deviation: 0.96700 nm 62: resindex 1 to 4 and atomname CB merge resindex 2 to 5 and atomname CB: 62: Number of samples: 4 62: Average distance: 1.81066 nm 62: Standard deviation: 0.79289 nm 62: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) 62: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: atomname S1 S2 and res_cog x < 2.8: 62: Number of samples: 3 62: Average distance: 1.72076 nm 62: Standard deviation: 1.24839 nm 62: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) 62: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: Contacts: 62: Number of samples: 2 62: Average distance: 1.00000 nm 62: Standard deviation: 0.00000 nm 62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms) 62: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: SuccessiveContacts: 62: Number of samples: 2 62: Average distance: 1.00000 nm 62: Standard deviation: 0.00000 nm 62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (3 ms) 62: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: ManyContacts: 62: Number of samples: 10 62: Average distance: 1.82913 nm 62: Standard deviation: 0.78478 nm 62: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (4 ms) 62: [----------] 6 tests from DistanceModuleTest (17 ms total) 62: 62: [----------] 2 tests from ExtractClusterModuleTest 62: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms 62: trr version: GMX_trn_file (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 62: Analyzed 26 frames, last time 0.050 62: There are 8 clusters containing 26 structures, highest framenr is 25 62: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (2 ms) 62: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 62: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 62: Analyzed 26 frames, last time 0.050 62: There are 8 clusters containing 26 structures, highest framenr is 25 62: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (2 ms) 62: [----------] 2 tests from ExtractClusterModuleTest (4 ms total) 62: 62: [----------] 2 tests from FreeVolumeModuleTest 62: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 62: from the source below. This means the results may be different 62: compared to previous GROMACS versions. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: A. Bondi 62: van der Waals Volumes and Radii 62: J. Phys. Chem. (1964) 62: DOI: 10.1021/j100785a001 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Could not determine VDW radius for CO2-RM. Set to zero. 62: Could not determine VDW radius for CO2-RM. Set to zero. 62: Could not determine VDW radius for CO2-RM. Set to zero. 62: Could not determine VDW radius for CO2-RM. Set to zero. 62: Could not determine VDW radius for CO2-RM. Set to zero. 62: Could not determine VDW radius for CO2-RM. Set to zero. 62: Could not determine VDW radius for CO2-RM. Set to zero. 62: Could not determine VDW radius for CO2-RM. Set to zero. 62: Could not determine VDW radius for CO2-RM. Set to zero. 62: Could not determine VDW radius for 40 particles. These were set to zero. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: cutoff = 0.18 nm 62: probe_radius = 0 nm 62: seed = 13 62: ninsert = 1000 probes per nm^3 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: A. Bondi 62: van der Waals Volumes and Radii 62: J. Phys. Chem. (1964) 62: DOI: 10.1021/j100785a001 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: Tuanan C. Lourenco, Mariny F. C. Coelho, Teodorico C. Ramalho, David van der 62: Spoel, Luciano T. Costa 62: Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium 62: Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View 62: Environ. Sci. Technol. (2013) 62: DOI: 10.1021/es4020986 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Free volume 38.02 +/- 0.00 % 62: Total volume 68.92 +/- 0.00 nm^3 62: Number of molecules 340 total mass 63491.38 Dalton 62: Average molar mass: 186.74 Dalton 62: Density rho: 1529.71 +/- 0.00 nm^3 62: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 62: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 62: Fractional free volume 0.194 +/- 0.000 62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (49 ms) 62: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 62: from the source below. This means the results may be different 62: compared to previous GROMACS versions. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: A. Bondi 62: van der Waals Volumes and Radii 62: J. Phys. Chem. (1964) 62: DOI: 10.1021/j100785a001 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: cutoff = 0.18 nm 62: probe_radius = 0 nm 62: seed = 17 62: ninsert = 1000 probes per nm^3 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: A. Bondi 62: van der Waals Volumes and Radii 62: J. Phys. Chem. (1964) 62: DOI: 10.1021/j100785a001 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: Tuanan C. Lourenco, Mariny F. C. Coelho, Teodorico C. Ramalho, David van der 62: Spoel, Luciano T. Costa 62: Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium 62: Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View 62: Environ. Sci. Technol. (2013) 62: DOI: 10.1021/es4020986 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Free volume 38.48 +/- 0.00 % 62: Total volume 68.92 +/- 0.00 nm^3 62: Number of molecules 340 total mass 63491.38 Dalton 62: Average molar mass: 186.74 Dalton 62: Density rho: 1529.71 +/- 0.00 nm^3 62: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 62: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 62: Fractional free volume 0.200 +/- 0.000 62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (49 ms) 62: [----------] 2 tests from FreeVolumeModuleTest (99 ms total) 62: 62: [----------] 13 tests from MsdModuleTest 62: [ RUN ] MsdModuleTest.threeDimensionalDiffusion 62: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 62: Analyzed 10 frames, last time 9.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] MsdModuleTest.threeDimensionalDiffusion (1 ms) 62: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 62: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 62: Analyzed 10 frames, last time 9.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] MsdModuleTest.twoDimensionalDiffusion (1 ms) 62: [ RUN ] MsdModuleTest.oneDimensionalDiffusion 62: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 62: Analyzed 10 frames, last time 9.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] MsdModuleTest.oneDimensionalDiffusion (1 ms) 62: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 62: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 62: Analyzed 10 frames, last time 9.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (1 ms) 62: [ RUN ] MsdModuleTest.multipleGroupsWork 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 62: For energy conservation with LINCS, lincs_iter should be 2 or larger. 62: 62: 62: Number of degrees of freedom in T-Coupling group rest is 1818.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: 62: NVE simulation: will use the initial temperature of 288.764 K for 62: determining the Verlet buffer size 62: 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: 62: There are 9 non-linear virtual site constructions. Their contribution to 62: the energy error is approximated. In most cases this does not affect the 62: error significantly. 62: 62: 62: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 62: Setting the LD random seed to -1132630854 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: 62: Generated 2145 of the 2145 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 62: 62: Cleaning up constraints and constant bonded interactions with virtual sites 62: 62: Converted 15 Bonds with virtual sites to connections, 7 left 62: 62: Removed 18 Angles with virtual sites, 21 left 62: 62: Removed 10 Proper Dih.s with virtual sites, 44 left 62: 62: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 62: 62: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 62: 62: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 62: 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data 62: [ OK ] MsdModuleTest.multipleGroupsWork (17 ms) 62: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 62: For energy conservation with LINCS, lincs_iter should be 2 or larger. 62: 62: 62: Number of degrees of freedom in T-Coupling group rest is 1818.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: 62: NVE simulation: will use the initial temperature of 288.764 K for 62: determining the Verlet buffer size 62: 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: 62: There are 9 non-linear virtual site constructions. Their contribution to 62: the energy error is approximated. In most cases this does not affect the 62: error significantly. 62: 62: 62: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 0.100 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 62: Analyzed 21 frames, last time 2.000 62: Setting the LD random seed to -822083714 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: 62: Generated 2145 of the 2145 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 62: 62: Cleaning up constraints and constant bonded interactions with virtual sites 62: 62: Converted 15 Bonds with virtual sites to connections, 7 left 62: 62: Removed 18 Angles with virtual sites, 21 left 62: 62: Removed 10 Proper Dih.s with virtual sites, 44 left 62: 62: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 62: 62: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 62: 62: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 62: 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data 62: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (16 ms) 62: [ RUN ] MsdModuleTest.trestartLessThanDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 62: For energy conservation with LINCS, lincs_iter should be 2 or larger. 62: 62: 62: Number of degrees of freedom in T-Coupling group rest is 1818.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: 62: NVE simulation: will use the initial temperature of 288.764 K for 62: determining the Verlet buffer size 62: 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: 62: There are 9 non-linear virtual site constructions. Their contribution to 62: the energy error is approximated. In most cases this does not affect the 62: error significantly. 62: 62: 62: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 2011692911 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: 62: Generated 2145 of the 2145 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 62: 62: Cleaning up constraints and constant bonded interactions with virtual sites 62: 62: Converted 15 Bonds with virtual sites to connections, 7 left 62: 62: Removed 18 Angles with virtual sites, 21 left 62: 62: Removed 10 Proper Dih.s with virtual sites, 44 left 62: 62: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 62: 62: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 62: 62: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 62: 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data 62: [ OK ] MsdModuleTest.trestartLessThanDt (12 ms) 62: [ RUN ] MsdModuleTest.trestartGreaterThanDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 62: For energy conservation with LINCS, lincs_iter should be 2 or larger. 62: 62: 62: Number of degrees of freedom in T-Coupling group rest is 1818.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: 62: NVE simulation: will use the initial temperature of 288.764 K for 62: determining the Verlet buffer size 62: 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: 62: There are 9 non-linear virtual site constructions. Their contribution to 62: the energy error is approximated. In most cases this does not affect the 62: error significantly. 62: 62: 62: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 62: Setting the LD random seed to -35324314 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: 62: Generated 2145 of the 2145 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 62: 62: Cleaning up constraints and constant bonded interactions with virtual sites 62: 62: Converted 15 Bonds with virtual sites to connections, 7 left 62: 62: Removed 18 Angles with virtual sites, 21 left 62: 62: Removed 10 Proper Dih.s with virtual sites, 44 left 62: 62: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 62: 62: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 62: 62: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 62: 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data 62: [ OK ] MsdModuleTest.trestartGreaterThanDt (16 ms) 62: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 62: For energy conservation with LINCS, lincs_iter should be 2 or larger. 62: 62: 62: Number of degrees of freedom in T-Coupling group rest is 1818.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: 62: NVE simulation: will use the initial temperature of 288.764 K for 62: determining the Verlet buffer size 62: 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: 62: There are 9 non-linear virtual site constructions. Their contribution to 62: the energy error is approximated. In most cases this does not affect the 62: error significantly. 62: 62: 62: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -205857797 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: 62: Generated 2145 of the 2145 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 62: 62: Cleaning up constraints and constant bonded interactions with virtual sites 62: 62: Converted 15 Bonds with virtual sites to connections, 7 left 62: 62: Removed 18 Angles with virtual sites, 21 left 62: 62: Removed 10 Proper Dih.s with virtual sites, 44 left 62: 62: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 62: 62: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 62: 62: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 62: 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data 62: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (11 ms) 62: [ RUN ] MsdModuleTest.molTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 62: For energy conservation with LINCS, lincs_iter should be 2 or larger. 62: 62: 62: Number of degrees of freedom in T-Coupling group rest is 1818.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: 62: NVE simulation: will use the initial temperature of 288.764 K for 62: determining the Verlet buffer size 62: 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: 62: There are 9 non-linear virtual site constructions. Their contribution to 62: the energy error is approximated. In most cases this does not affect the 62: error significantly. 62: 62: 62: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 62: Setting the LD random seed to -1393474 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: 62: Generated 2145 of the 2145 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 62: 62: Cleaning up constraints and constant bonded interactions with virtual sites 62: 62: Converted 15 Bonds with virtual sites to connections, 7 left 62: 62: Removed 18 Angles with virtual sites, 21 left 62: 62: Removed 10 Proper Dih.s with virtual sites, 44 left 62: 62: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 62: 62: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 62: 62: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 62: 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data 62: [ OK ] MsdModuleTest.molTest (15 ms) 62: [ RUN ] MsdModuleTest.beginFit 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 62: For energy conservation with LINCS, lincs_iter should be 2 or larger. 62: 62: 62: Number of degrees of freedom in T-Coupling group rest is 1818.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: 62: NVE simulation: will use the initial temperature of 288.764 K for 62: determining the Verlet buffer size 62: 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: 62: There are 9 non-linear virtual site constructions. Their contribution to 62: the energy error is approximated. In most cases this does not affect the 62: error significantly. 62: 62: 62: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 62: Setting the LD random seed to -205652883 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: 62: Generated 2145 of the 2145 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 62: 62: Cleaning up constraints and constant bonded interactions with virtual sites 62: 62: Converted 15 Bonds with virtual sites to connections, 7 left 62: 62: Removed 18 Angles with virtual sites, 21 left 62: 62: Removed 10 Proper Dih.s with virtual sites, 44 left 62: 62: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 62: 62: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 62: 62: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 62: 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data 62: [ OK ] MsdModuleTest.beginFit (15 ms) 62: [ RUN ] MsdModuleTest.endFit 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 62: For energy conservation with LINCS, lincs_iter should be 2 or larger. 62: 62: 62: Number of degrees of freedom in T-Coupling group rest is 1818.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: 62: NVE simulation: will use the initial temperature of 288.764 K for 62: determining the Verlet buffer size 62: 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: 62: There are 9 non-linear virtual site constructions. Their contribution to 62: the energy error is approximated. In most cases this does not affect the 62: error significantly. 62: 62: 62: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 62: Setting the LD random seed to 1592745915 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: 62: Generated 2145 of the 2145 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 62: 62: Cleaning up constraints and constant bonded interactions with virtual sites 62: 62: Converted 15 Bonds with virtual sites to connections, 7 left 62: 62: Removed 18 Angles with virtual sites, 21 left 62: 62: Removed 10 Proper Dih.s with virtual sites, 44 left 62: 62: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 62: 62: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 62: 62: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 62: 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data 62: [ OK ] MsdModuleTest.endFit (15 ms) 62: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file alanine_vsite_solvated.top, line 28]: 62: For energy conservation with LINCS, lincs_iter should be 2 or larger. 62: 62: 62: Number of degrees of freedom in T-Coupling group rest is 1818.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: 62: NVE simulation: will use the initial temperature of 288.764 K for 62: determining the Verlet buffer size 62: 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: 62: There are 9 non-linear virtual site constructions. Their contribution to 62: the energy error is approximated. In most cases this does not affect the 62: error significantly. 62: 62: 62: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 5 NOTEs 62: NOTE: You provided an index file 62: /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.ndx 62: (with -n), but it was not used by any selection. 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 62: Setting the LD random seed to -33685921 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: 62: Generated 2145 of the 2145 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_solvated.gro' 62: 62: Cleaning up constraints and constant bonded interactions with virtual sites 62: 62: Converted 15 Bonds with virtual sites to connections, 7 left 62: 62: Removed 18 Angles with virtual sites, 21 left 62: 62: Removed 10 Proper Dih.s with virtual sites, 44 left 62: 62: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.764 K 62: 62: Calculated rlist for 1x1 atom pair-list as 0.910 nm, buffer size 0.060 nm 62: 62: Set rlist, assuming 4x4 atom pair-list, to 0.898 nm, buffer size 0.048 nm 62: 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data 62: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (16 ms) 62: [----------] 13 tests from MsdModuleTest (144 ms total) 62: 62: [----------] 9 tests from PairDistanceModuleTest 62: [ RUN ] PairDistanceModuleTest.ComputesAllDistances 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (1 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (1 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (1 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (1 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) 62: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (1 ms) 62: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) 62: [----------] 9 tests from PairDistanceModuleTest (13 ms total) 62: 62: [----------] 5 tests from RdfModuleTest 62: [ RUN ] RdfModuleTest.BasicTest 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] RdfModuleTest.BasicTest (11 ms) 62: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 62: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (10 ms) 62: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (12 ms) 62: [ RUN ] RdfModuleTest.CalculatesSurf 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] RdfModuleTest.CalculatesSurf (5 ms) 62: [ RUN ] RdfModuleTest.CalculatesXY 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] RdfModuleTest.CalculatesXY (12 ms) 62: [----------] 5 tests from RdfModuleTest (52 ms total) 62: 62: [----------] 5 tests from SasaModuleTest 62: [ RUN ] SasaModuleTest.BasicTest 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: Frank Eisenhaber, Philip Lijnzaad, Patrick Argos, Chris Sander, Michael Scharf 62: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 62: of Surface Area and Volume and to Dot Surface Contouring of Molecular 62: Assemblies 62: J. Comp. Chem. (1995) 62: DOI: 10.1002/jcc.540160303 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 62: from the source below. This means the results may be different 62: compared to previous GROMACS versions. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: A. Bondi 62: van der Waals Volumes and Radii 62: J. Phys. Chem. (1964) 62: DOI: 10.1021/j100785a001 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates 62: [ OK ] SasaModuleTest.BasicTest (5 ms) 62: [ RUN ] SasaModuleTest.HandlesSelectedResidues 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: Frank Eisenhaber, Philip Lijnzaad, Patrick Argos, Chris Sander, Michael Scharf 62: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 62: of Surface Area and Volume and to Dot Surface Contouring of Molecular 62: Assemblies 62: J. Comp. Chem. (1995) 62: DOI: 10.1002/jcc.540160303 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 62: from the source below. This means the results may be different 62: compared to previous GROMACS versions. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: A. Bondi 62: van der Waals Volumes and Radii 62: J. Phys. Chem. (1964) 62: DOI: 10.1021/j100785a001 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates 62: [ OK ] SasaModuleTest.HandlesSelectedResidues (3 ms) 62: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: Frank Eisenhaber, Philip Lijnzaad, Patrick Argos, Chris Sander, Michael Scharf 62: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 62: of Surface Area and Volume and to Dot Surface Contouring of Molecular 62: Assemblies 62: J. Comp. Chem. (1995) 62: DOI: 10.1002/jcc.540160303 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 62: from the source below. This means the results may be different 62: compared to previous GROMACS versions. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: A. Bondi 62: van der Waals Volumes and Radii 62: J. Phys. Chem. (1964) 62: DOI: 10.1021/j100785a001 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates 62: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (2 ms) 62: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: Frank Eisenhaber, Philip Lijnzaad, Patrick Argos, Chris Sander, Michael Scharf 62: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 62: of Surface Area and Volume and to Dot Surface Contouring of Molecular 62: Assemblies 62: J. Comp. Chem. (1995) 62: DOI: 10.1002/jcc.540160303 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 62: from the source below. This means the results may be different 62: compared to previous GROMACS versions. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: A. Bondi 62: van der Waals Volumes and Radii 62: J. Phys. Chem. (1964) 62: DOI: 10.1021/j100785a001 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates 62: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) 62: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: Frank Eisenhaber, Philip Lijnzaad, Patrick Argos, Chris Sander, Michael Scharf 62: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 62: of Surface Area and Volume and to Dot Surface Contouring of Molecular 62: Assemblies 62: J. Comp. Chem. (1995) 62: DOI: 10.1002/jcc.540160303 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 62: from the source below. This means the results may be different 62: compared to previous GROMACS versions. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: A. Bondi 62: van der Waals Volumes and Radii 62: J. Phys. Chem. (1964) 62: DOI: 10.1021/j100785a001 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates 62: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (4 ms) 62: [----------] 5 tests from SasaModuleTest (22 ms total) 62: 62: [----------] 8 tests from SelectModuleTest 62: [ RUN ] SelectModuleTest.BasicTest 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Analyzed 2 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] SelectModuleTest.BasicTest (2 ms) 62: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Analyzed 2 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (1 ms) 62: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Analyzed 2 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (1 ms) 62: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Analyzed 2 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (1 ms) 62: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Analyzed 2 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (1 ms) 62: [ RUN ] SelectModuleTest.NormalizesSizes 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) 62: [ RUN ] SelectModuleTest.WritesResidueNumbers 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] SelectModuleTest.WritesResidueNumbers (1 ms) 62: [ RUN ] SelectModuleTest.WritesResidueIndices 62: Analyzed topology coordinates 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) 62: [----------] 8 tests from SelectModuleTest (14 ms total) 62: 62: [----------] 10 tests from SurfaceAreaTest 62: [ RUN ] SurfaceAreaTest.ComputesSinglePoint 62: [ OK ] SurfaceAreaTest.ComputesSinglePoint (0 ms) 62: [ RUN ] SurfaceAreaTest.ComputesTwoPoints 62: [ OK ] SurfaceAreaTest.ComputesTwoPoints (0 ms) 62: [ RUN ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius 62: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (0 ms) 62: [ RUN ] SurfaceAreaTest.SurfacePoints12 62: [ OK ] SurfaceAreaTest.SurfacePoints12 (0 ms) 62: [ RUN ] SurfaceAreaTest.SurfacePoints32 62: [ OK ] SurfaceAreaTest.SurfacePoints32 (0 ms) 62: [ RUN ] SurfaceAreaTest.SurfacePoints42 62: [ OK ] SurfaceAreaTest.SurfacePoints42 (0 ms) 62: [ RUN ] SurfaceAreaTest.SurfacePoints122 62: [ OK ] SurfaceAreaTest.SurfacePoints122 (0 ms) 62: [ RUN ] SurfaceAreaTest.Computes100Points 62: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) 62: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC 62: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 62: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC 62: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) 62: [----------] 10 tests from SurfaceAreaTest (6 ms total) 62: 62: [----------] 4 tests from TopologyInformation 62: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile 62: [ OK ] TopologyInformation.CantWorkWithoutReadingAFile (0 ms) 62: [ RUN ] TopologyInformation.WorksWithGroFile 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] TopologyInformation.WorksWithGroFile (1 ms) 62: [ RUN ] TopologyInformation.WorksWithPdbFile 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] TopologyInformation.WorksWithPdbFile (1 ms) 62: [ RUN ] TopologyInformation.WorksWithTprFromPdbFile 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 2 [file lysozyme.top, line 1465]: 62: System has non-zero total charge: 2.000000 62: Total charge should normally be an integer. See 62: https://manual.gromacs.org/current/user-guide/floating-point.html 62: for discussion on how close it should be to an integer. 62: 62: 62: 62: Number of degrees of freedom in T-Coupling group rest is 465.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: 62: NVE simulation with an initial temperature of zero: will use a Verlet 62: buffer of 10%. Check your energy drift! 62: 62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Setting the LD random seed to 1069940029 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: 62: Generated 330891 of the 330891 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 62: 62: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 62: Analysing residue names: 62: There are: 10 Protein residues 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data 62: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (242 ms) 62: [----------] 4 tests from TopologyInformation (245 ms total) 62: 62: [----------] 4 tests from TrajectoryModuleTest 62: [ RUN ] TrajectoryModuleTest.BasicTest 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Analyzed 2 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] TrajectoryModuleTest.BasicTest (1 ms) 62: [ RUN ] TrajectoryModuleTest.PlotsXOnly 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Analyzed 2 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] TrajectoryModuleTest.PlotsXOnly (1 ms) 62: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Analyzed 2 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (1 ms) 62: [ RUN ] TrajectoryModuleTest.HandlesNoForces 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Analyzed 2 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) 62: [----------] 4 tests from TrajectoryModuleTest (6 ms total) 62: 62: [----------] 5 tests from UnionFinderTest 62: [ RUN ] UnionFinderTest.WorksEmpty 62: [ OK ] UnionFinderTest.WorksEmpty (0 ms) 62: [ RUN ] UnionFinderTest.BasicMerges 62: [ OK ] UnionFinderTest.BasicMerges (0 ms) 62: [ RUN ] UnionFinderTest.LargerMerges 62: [ OK ] UnionFinderTest.LargerMerges (0 ms) 62: [ RUN ] UnionFinderTest.LongRightMerge 62: [ OK ] UnionFinderTest.LongRightMerge (0 ms) 62: [ RUN ] UnionFinderTest.LongLeftMerge 62: [ OK ] UnionFinderTest.LongLeftMerge (0 ms) 62: [----------] 5 tests from UnionFinderTest (0 ms total) 62: 62: [----------] 1 test from MappedUnionFinderTest 62: [ RUN ] MappedUnionFinderTest.BasicMerges 62: [ OK ] MappedUnionFinderTest.BasicMerges (0 ms) 62: [----------] 1 test from MappedUnionFinderTest (0 ms total) 62: 62: [----------] 192 tests from MoleculeTests/DsspModuleTest 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/0 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/2 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/3 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/4 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/5 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/6 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/7 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/8 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/9 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/10 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/11 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/12 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/13 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/14 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/15 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/17 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/18 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/19 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/20 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/21 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/22 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/23 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/24 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/25 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/26 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/27 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/28 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/29 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/30 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/31 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/32 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/33 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/34 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/35 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/36 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/37 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/38 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/39 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/40 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/41 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/42 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/43 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/44 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/46 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/47 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/48 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/49 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/50 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/51 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/52 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/53 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/54 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/55 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/56 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/57 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/58 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/59 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/60 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/61 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/62 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/63 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/64 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/65 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/67 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/68 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/69 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/70 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/71 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/72 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/73 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/74 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/75 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/76 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/77 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/78 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/79 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/81 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/82 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/85 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/86 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/87 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/88 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/89 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/91 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/92 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/93 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/94 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/95 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/96 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/97 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/98 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/99 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/100 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/101 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/102 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/103 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/104 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/105 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/106 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/107 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/108 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/110 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/111 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/112 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/113 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/114 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/115 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/116 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/117 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/118 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/119 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/120 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/121 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/122 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/123 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/124 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/126 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/127 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/129 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/130 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/131 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/132 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/133 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/134 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/135 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/136 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/137 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/138 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/139 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/140 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/141 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/142 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/143 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/144 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/145 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/146 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/147 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/148 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/149 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/151 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/152 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/153 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/154 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/155 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/156 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/157 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/158 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/159 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/160 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/161 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/162 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/163 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/164 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/165 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/166 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/167 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/168 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/169 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/170 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/171 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/172 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/173 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/174 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/175 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/176 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/177 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/180 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/181 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/182 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/183 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/184 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/185 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/187 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/188 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/189 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/190 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/191 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: W. Kabsch, C. Sander 62: Dictionary of protein secondary structure: pattern recognition of 62: hydrogen-bonded and geometrical features 62: Biopolymers (1983) 62: DOI: 10.1002/bip.360221211 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in 62: Trajectories 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (9 ms) 62: [----------] 192 tests from MoleculeTests/DsspModuleTest (2375 ms total) 62: 62: [----------] 3 tests from GyrateTests/GyrateModuleTest 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (4 ms) 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (4 ms) 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms) 62: [----------] 3 tests from GyrateTests/GyrateModuleTest (13 ms total) 62: 62: [----------] 96 tests from HBondTests/HbondModuleTest 62: [ RUN ] HBondTests/HbondModuleTest.Works/0 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 56 acceptors and 27 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/0 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/1 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 29 acceptors and 27 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/1 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/2 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 56 acceptors and 4 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/2 (6 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/3 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 29 acceptors and 4 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/3 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/4 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 56 acceptors and 27 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/4 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/5 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 29 acceptors and 27 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/5 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/6 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 56 acceptors and 4 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/6 (6 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/7 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 29 acceptors and 4 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/7 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/8 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 56 acceptors and 27 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/8 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/9 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 29 acceptors and 27 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/9 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/10 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 56 acceptors and 4 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/10 (6 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/11 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 29 acceptors and 4 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/11 (6 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/12 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 56 acceptors and 27 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/12 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/13 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 29 acceptors and 27 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/13 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/14 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 56 acceptors and 4 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/14 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/15 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 29 acceptors and 4 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/15 (6 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/16 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 56 acceptors and 27 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/16 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/17 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 29 acceptors and 27 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/17 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/18 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 56 acceptors and 4 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/18 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/19 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 29 acceptors and 4 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/19 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/20 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 56 acceptors and 27 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/20 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/21 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 29 acceptors and 27 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/21 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/22 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 56 acceptors and 4 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/22 (6 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/23 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 29 acceptors and 4 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/23 (6 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/24 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 56 acceptors and 27 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/24 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/25 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 29 acceptors and 27 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/25 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/26 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 56 acceptors and 4 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/26 (6 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/27 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 29 acceptors and 4 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/27 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/28 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 56 acceptors and 27 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/28 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/29 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 29 acceptors and 27 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/29 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/30 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 56 acceptors and 4 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/30 (6 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/31 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) 62: Selection 'Protein' has 29 acceptors and 4 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/31 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/32 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 56 acceptors and 27 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/32 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/33 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 29 acceptors and 27 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/33 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/34 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 56 acceptors and 4 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/34 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/35 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 29 acceptors and 4 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/35 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/36 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 56 acceptors and 27 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/36 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/37 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 29 acceptors and 27 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/37 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/38 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 56 acceptors and 4 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/38 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/39 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 29 acceptors and 4 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/39 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/40 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 56 acceptors and 27 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/40 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/41 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 29 acceptors and 27 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/41 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/42 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 56 acceptors and 4 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/42 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/43 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 29 acceptors and 4 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/43 (32 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/44 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 56 acceptors and 27 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/44 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/45 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 29 acceptors and 27 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/45 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/46 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 56 acceptors and 4 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/46 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/47 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 29 acceptors and 4 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/47 (32 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/48 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 56 acceptors and 27 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped 62: [ OK ] HBondTests/HbondModuleTest.Works/48 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/49 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 29 acceptors and 27 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped 62: [ OK ] HBondTests/HbondModuleTest.Works/49 (32 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/50 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 56 acceptors and 4 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped 62: [ OK ] HBondTests/HbondModuleTest.Works/50 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/51 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 29 acceptors and 4 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped 62: [ OK ] HBondTests/HbondModuleTest.Works/51 (32 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/52 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 56 acceptors and 27 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped 62: [ OK ] HBondTests/HbondModuleTest.Works/52 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/53 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 29 acceptors and 27 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped 62: [ OK ] HBondTests/HbondModuleTest.Works/53 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/54 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 56 acceptors and 4 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped 62: [ OK ] HBondTests/HbondModuleTest.Works/54 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/55 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 29 acceptors and 4 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped 62: [ OK ] HBondTests/HbondModuleTest.Works/55 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/56 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 56 acceptors and 27 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped 62: [ OK ] HBondTests/HbondModuleTest.Works/56 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/57 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 29 acceptors and 27 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped 62: [ OK ] HBondTests/HbondModuleTest.Works/57 (32 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/58 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 56 acceptors and 4 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped 62: [ OK ] HBondTests/HbondModuleTest.Works/58 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/59 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 29 acceptors and 4 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped 62: [ OK ] HBondTests/HbondModuleTest.Works/59 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/60 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 56 acceptors and 27 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped 62: [ OK ] HBondTests/HbondModuleTest.Works/60 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/61 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 29 acceptors and 27 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped 62: [ OK ] HBondTests/HbondModuleTest.Works/61 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/62 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 56 acceptors and 4 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped 62: [ OK ] HBondTests/HbondModuleTest.Works/62 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/63 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 62: Selection 'Protein' has 29 acceptors and 4 donors. 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped 62: [ OK ] HBondTests/HbondModuleTest.Works/63 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/64 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/64 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/65 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/65 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/66 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/66 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/67 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/67 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/68 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/68 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/69 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/69 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/70 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/70 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/71 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/71 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/72 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/72 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/73 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/73 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/74 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/74 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/75 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/75 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/76 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/76 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/77 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/77 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/78 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/78 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/79 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/79 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/80 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/80 (32 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/81 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/81 (32 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/82 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/82 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/83 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/83 (32 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/84 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/84 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/85 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/85 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/86 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/86 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/87 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/87 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/88 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/88 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/89 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/89 (36 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/90 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/90 (36 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/91 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/91 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/92 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/92 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/93 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/93 (37 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/94 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/94 (36 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/95 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: 62: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) 62: Selection 'Water' has 1160 acceptors and 1160 donors. 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: S. Gorelov, A. Titov, O. Tolicheva, A. Konevega, A. Shvetsov 62: Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome 62: Memory Limitation 62: Journal of Chemical Information and Modeling (2024) 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] HBondTests/HbondModuleTest.Works/95 (35 ms) 62: [----------] 96 tests from HBondTests/HbondModuleTest (2714 ms total) 62: 62: [----------] 4 tests from MoleculeTests/ScatteringModule 62: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: A. V. Shvetsov, A. E. Schmidt, D. V. Lebedev, V. V. Isaev-Ivanov 62: Method for calculating small-angle neutron scattering spectra using all-atom 62: molecular dynamics trajectories 62: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques (2013) 62: DOI: 10.1134/S1027451013060372 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (6 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: A. V. Shvetsov, A. E. Schmidt, D. V. Lebedev, V. V. Isaev-Ivanov 62: Method for calculating small-angle neutron scattering spectra using all-atom 62: molecular dynamics trajectories 62: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques (2013) 62: DOI: 10.1134/S1027451013060372 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: D. T. Cromer, J. B. Mann 62: X-ray scattering factors computed from numerical Hartree-Fock wave functions 62: Acta Cryst. A (1968) 62: DOI: 10.1107/S0567739468000550 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (191 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: A. V. Shvetsov, A. E. Schmidt, D. V. Lebedev, V. V. Isaev-Ivanov 62: Method for calculating small-angle neutron scattering spectra using all-atom 62: molecular dynamics trajectories 62: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques (2013) 62: DOI: 10.1134/S1027451013060372 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (5 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed 62: based on residue and atom names, since they could not be 62: definitively assigned from the information in your input 62: files. These guessed numbers might deviate from the mass 62: and radius of the atom type. Please check the output 62: files if necessary. Note, that this functionality may 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: A. V. Shvetsov, A. E. Schmidt, D. V. Lebedev, V. V. Isaev-Ivanov 62: Method for calculating small-angle neutron scattering spectra using all-atom 62: molecular dynamics trajectories 62: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques (2013) 62: DOI: 10.1134/S1027451013060372 62: -------- -------- --- Thank You --- -------- -------- 62: 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 62: D. T. Cromer, J. B. Mann 62: X-ray scattering factors computed from numerical Hartree-Fock wave functions 62: Acta Cryst. A (1968) 62: DOI: 10.1107/S0567739468000550 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (44 ms) 62: [----------] 4 tests from MoleculeTests/ScatteringModule (249 ms total) 62: 62: [----------] Global test environment tear-down 62: [==========] 393 tests from 21 test suites ran. (6026 ms total) 62: [ PASSED ] 393 tests. 62/96 Test #62: TrajectoryAnalysisUnitTests .................. Passed 6.33 sec test 63 Start 63: EnergyAnalysisUnitTests 63: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/energyanalysis-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/EnergyAnalysisUnitTests.xml" 63: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/tests 63: Test timeout computed to be: 30 63: [==========] Running 12 tests from 5 test suites. 63: [----------] Global test environment set-up. 63: [----------] 2 tests from EnergyTermTest 63: [ RUN ] EnergyTermTest.ConstructWorks 63: [ OK ] EnergyTermTest.ConstructWorks (0 ms) 63: [ RUN ] EnergyTermTest.AddFrameWorks 63: [ OK ] EnergyTermTest.AddFrameWorks (0 ms) 63: [----------] 2 tests from EnergyTermTest (0 ms total) 63: 63: [----------] 1 test from DhdlTest 63: [ RUN ] DhdlTest.ExtractDhdl 63: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/dhdl.edr as double precision energy file 63: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/dhdl.tpr, VERSION 2016-dev-20160810-e3ded7f (double precision) 63: Note: file tpx version 110, software tpx version 137 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Reading energy frame 6 time 0.060 Reading energy frame 7 time 0.070 Reading energy frame 8 time 0.080 Reading energy frame 9 time 0.090 Reading energy frame 10 time 0.100 Reading energy frame 11 time 0.110 Reading energy frame 12 time 0.120 Reading energy frame 13 time 0.130 Reading energy frame 14 time 0.140 Reading energy frame 15 time 0.150 Reading energy frame 16 time 0.160 Reading energy frame 17 time 0.170 Reading energy frame 18 time 0.180 Reading energy frame 19 time 0.190 Reading energy frame 20 time 0.200 Reading energy frame 30 time 0.300 Reading energy frame 40 time 0.400 Reading energy frame 50 time 0.500 Reading energy frame 60 time 0.600 Reading energy frame 70 time 0.700 Reading energy frame 80 time 0.800 Reading energy frame 90 time 0.900 Reading energy frame 100 time 1.000 Last energy frame read 100 time 1.000 63: 63: 63: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg 63: [ OK ] DhdlTest.ExtractDhdl (9 ms) 63: [----------] 1 test from DhdlTest (9 ms total) 63: 63: [----------] 1 test from OriresTest 63: [ RUN ] OriresTest.ExtractOrires 63: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/orires.edr as single precision energy file 63: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/orires.tpr, VERSION 2017-dev-20170725-fea8651 (single precision) 63: Note: file tpx version 111, software tpx version 137 63: Found 7 orientation restraints with 1 experimentsSelect the orientation restraint labels you want (-1 is all) 63: End your selection with 0 63: Selecting all 7 orientation restraints 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 63: [ OK ] OriresTest.ExtractOrires (11 ms) 63: [----------] 1 test from OriresTest (11 ms total) 63: 63: [----------] 5 tests from EnergyTest 63: [ RUN ] EnergyTest.ExtractEnergy 63: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: 63: Select the terms you want from the following list by 63: selecting either (part of) the name or the number or a combination. 63: End your selection with an empty line or a zero. 63: ------------------------------------------------------------------- 63: 1 LJ-(SR) 2 Disper.-corr. 3 Coulomb-(SR) 4 Coul.-recip. 63: 5 Potential 6 Kinetic-En. 7 Total-Energy 8 Temperature 63: 9 Pres.-DC 10 Pressure 11 Box-X 12 Box-Y 63: 13 Box-Z 14 Volume 15 Density 16 pV 63: 17 Enthalpy 18 Vir-XX 19 Vir-XY 20 Vir-XZ 63: 21 Vir-YX 22 Vir-YY 23 Vir-YZ 24 Vir-ZX 63: 25 Vir-ZY 26 Vir-ZZ 27 Pres-XX 28 Pres-XY 63: 29 Pres-XZ 30 Pres-YX 31 Pres-YY 32 Pres-YZ 63: 33 Pres-ZX 34 Pres-ZY 35 Pres-ZZ 36 #Surf*SurfTen 63: 37 Box-Vel-XX 38 Box-Vel-YY 39 Box-Vel-ZZ 40 T-System 63: 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 63: 63: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 3 data sets 63: All statistics are over 5001 points 63: 63: Energy Average Err.Est. RMSD Tot-Drift 63: ------------------------------------------------------------------------------- 63: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 63: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 63: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) 63: [ OK ] EnergyTest.ExtractEnergy (4 ms) 63: [ RUN ] EnergyTest.ExtractEnergyByNumber 63: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: 63: Select the terms you want from the following list by 63: selecting either (part of) the name or the number or a combination. 63: End your selection with an empty line or a zero. 63: ------------------------------------------------------------------- 63: 1 LJ-(SR) 2 Disper.-corr. 3 Coulomb-(SR) 4 Coul.-recip. 63: 5 Potential 6 Kinetic-En. 7 Total-Energy 8 Temperature 63: 9 Pres.-DC 10 Pressure 11 Box-X 12 Box-Y 63: 13 Box-Z 14 Volume 15 Density 16 pV 63: 17 Enthalpy 18 Vir-XX 19 Vir-XY 20 Vir-XZ 63: 21 Vir-YX 22 Vir-YY 23 Vir-YZ 24 Vir-ZX 63: 25 Vir-ZY 26 Vir-ZZ 27 Pres-XX 28 Pres-XY 63: 29 Pres-XZ 30 Pres-YX 31 Pres-YY 32 Pres-YZ 63: 33 Pres-ZX 34 Pres-ZY 35 Pres-ZZ 36 #Surf*SurfTen 63: 37 Box-Vel-XX 38 Box-Vel-YY 39 Box-Vel-ZZ 40 T-System 63: 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 63: 63: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 3 data sets 63: All statistics are over 5001 points 63: 63: Energy Average Err.Est. RMSD Tot-Drift 63: ------------------------------------------------------------------------------- 63: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 63: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 63: Pres. DC -268.49 3 8.52175 13.2804 (bar) 63: [ OK ] EnergyTest.ExtractEnergyByNumber (2 ms) 63: [ RUN ] EnergyTest.ExtractEnergyMixed 63: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: 63: Select the terms you want from the following list by 63: selecting either (part of) the name or the number or a combination. 63: End your selection with an empty line or a zero. 63: ------------------------------------------------------------------- 63: 1 LJ-(SR) 2 Disper.-corr. 3 Coulomb-(SR) 4 Coul.-recip. 63: 5 Potential 6 Kinetic-En. 7 Total-Energy 8 Temperature 63: 9 Pres.-DC 10 Pressure 11 Box-X 12 Box-Y 63: 13 Box-Z 14 Volume 15 Density 16 pV 63: 17 Enthalpy 18 Vir-XX 19 Vir-XY 20 Vir-XZ 63: 21 Vir-YX 22 Vir-YY 23 Vir-YZ 24 Vir-ZX 63: 25 Vir-ZY 26 Vir-ZZ 27 Pres-XX 28 Pres-XY 63: 29 Pres-XZ 30 Pres-YX 31 Pres-YY 32 Pres-YZ 63: 33 Pres-ZX 34 Pres-ZY 35 Pres-ZZ 36 #Surf*SurfTen 63: 37 Box-Vel-XX 38 Box-Vel-YY 39 Box-Vel-ZZ 40 T-System 63: 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 63: 63: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 4 data sets 63: All statistics are over 5001 points 63: 63: Energy Average Err.Est. RMSD Tot-Drift 63: ------------------------------------------------------------------------------- 63: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 63: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 63: [ OK ] EnergyTest.ExtractEnergyMixed (4 ms) 63: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 63: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 63: 63: Select the terms you want from the following list by 63: selecting either (part of) the name or the number or a combination. 63: End your selection with an empty line or a zero. 63: ------------------------------------------------------------------- 63: 1 Bond 2 Angle 3 Proper-Dih. 4 Per.-Imp.-Dih. 63: 5 LJ-14 6 Coulomb-14 7 LJ-(SR) 8 Coulomb-(SR) 63: 9 Coul.-recip. 10 Potential 11 Kinetic-En. 12 Total-Energy 63: 13 Conserved-En. 14 Temperature 15 Pressure 16 Constr.-rmsd 63: 17 Vir-XX 18 Vir-XY 19 Vir-XZ 20 Vir-YX 63: 21 Vir-YY 22 Vir-YZ 23 Vir-ZX 24 Vir-ZY 63: 25 Vir-ZZ 26 Pres-XX 27 Pres-XY 28 Pres-XZ 63: 29 Pres-YX 30 Pres-YY 31 Pres-YZ 32 Pres-ZX 63: 33 Pres-ZY 34 Pres-ZZ 35 #Surf*SurfTen 36 2CosZ*Vel-X 63: 37 1/Viscosity 38 T-System 39 Lamb-System 63: 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Last energy frame read 2 time 0.004 63: 63: Statistics over 3 steps [ 0.0000 through 0.0040 ps ], 1 data sets 63: All statistics are over 3 points (frames) 63: 63: Energy Average Err.Est. RMSD Tot-Drift 63: ------------------------------------------------------------------------------- 63: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 63: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (0 ms) 63: [ RUN ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber 63: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 63: 63: Select the terms you want from the following list by 63: selecting either (part of) the name or the number or a combination. 63: End your selection with an empty line or a zero. 63: ------------------------------------------------------------------- 63: 1 Bond 2 Angle 3 Proper-Dih. 4 Per.-Imp.-Dih. 63: 5 LJ-14 6 Coulomb-14 7 LJ-(SR) 8 Coulomb-(SR) 63: 9 Coul.-recip. 10 Potential 11 Kinetic-En. 12 Total-Energy 63: 13 Conserved-En. 14 Temperature 15 Pressure 16 Constr.-rmsd 63: 17 Vir-XX 18 Vir-XY 19 Vir-XZ 20 Vir-YX 63: 21 Vir-YY 22 Vir-YZ 23 Vir-ZX 24 Vir-ZY 63: 25 Vir-ZZ 26 Pres-XX 27 Pres-XY 28 Pres-XZ 63: 29 Pres-YX 30 Pres-YY 31 Pres-YZ 32 Pres-ZX 63: 33 Pres-ZY 34 Pres-ZZ 35 #Surf*SurfTen 36 2CosZ*Vel-X 63: 37 1/Viscosity 38 T-System 39 Lamb-System 63: 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Last energy frame read 2 time 0.004 63: 63: Statistics over 3 steps [ 0.0000 through 0.0040 ps ], 2 data sets 63: All statistics are over 3 points (frames) 63: 63: Energy Average Err.Est. RMSD Tot-Drift 63: ------------------------------------------------------------------------------- 63: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 63: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 63: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) 63: [----------] 5 tests from EnergyTest (13 ms total) 63: 63: [----------] 3 tests from ViscosityTest 63: [ RUN ] ViscosityTest.EinsteinViscosity 63: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 63: 63: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 12 data sets 63: All statistics are over 5001 points 63: 63: Energy Average Err.Est. RMSD Tot-Drift 63: ------------------------------------------------------------------------------- 63: Pres-XX 20.2092 65 717.193 185.978 (bar) 63: Pres-XY -47.7351 39 372.522 207.456 (bar) 63: Pres-XZ 11.477 31 379.79 6.80818 (bar) 63: Pres-YX -47.7106 39 372.525 207.5 (bar) 63: Pres-YY 38.9241 40 803.899 -27.1505 (bar) 63: Pres-YZ -41.3534 45 401.216 114.663 (bar) 63: Pres-ZX 11.5238 31 379.804 6.91707 (bar) 63: Pres-ZY -41.3119 45 401.196 114.743 (bar) 63: Pres-ZZ -43.1021 63 748.522 -173.491 (bar) 63: Temperature 300.001 0.02 5.8425 -0.0130558 (K) 63: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps 63: [ OK ] ViscosityTest.EinsteinViscosity (45 ms) 63: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 63: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 63: 63: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 12 data sets 63: All statistics are over 5001 points 63: 63: Energy Average Err.Est. RMSD Tot-Drift 63: ------------------------------------------------------------------------------- 63: Pres-XX 20.2092 65 717.193 185.978 (bar) 63: Pres-XY -47.7351 39 372.522 207.456 (bar) 63: Pres-XZ 11.477 31 379.79 6.80818 (bar) 63: Pres-YX -47.7106 39 372.525 207.5 (bar) 63: Pres-YY 38.9241 40 803.899 -27.1505 (bar) 63: Pres-YZ -41.3534 45 401.216 114.663 (bar) 63: Pres-ZX 11.5238 31 379.804 6.91707 (bar) 63: Pres-ZY -41.3119 45 401.196 114.743 (bar) 63: Pres-ZZ -43.1021 63 748.522 -173.491 (bar) 63: Temperature 300.001 0.02 5.8425 -0.0130558 (K) 63: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps 63: [ OK ] ViscosityTest.EinsteinViscosityIntegral (37 ms) 63: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 63: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 63: 63: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 12 data sets 63: All statistics are over 5001 points 63: 63: Energy Average Err.Est. RMSD Tot-Drift 63: ------------------------------------------------------------------------------- 63: Pres-XX 20.2092 65 717.193 185.978 (bar) 63: Pres-XY -47.7351 39 372.522 207.456 (bar) 63: Pres-XZ 11.477 31 379.79 6.80818 (bar) 63: Pres-YX -47.7106 39 372.525 207.5 (bar) 63: Pres-YY 38.9241 40 803.899 -27.1505 (bar) 63: Pres-YZ -41.3534 45 401.216 114.663 (bar) 63: Pres-ZX 11.5238 31 379.804 6.91707 (bar) 63: Pres-ZY -41.3119 45 401.196 114.743 (bar) 63: Pres-ZZ -43.1021 63 748.522 -173.491 (bar) 63: Temperature 300.001 0.02 5.8425 -0.0130558 (K) 63: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps 63: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (36 ms) 63: [----------] 3 tests from ViscosityTest (119 ms total) 63: 63: [----------] Global test environment tear-down 63: [==========] 12 tests from 5 test suites ran. (154 ms total) 63: [ PASSED ] 12 tests. 63/96 Test #63: EnergyAnalysisUnitTests ...................... Passed 1.54 sec test 64 Start 64: ToolUnitTests 64: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/tool-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/ToolUnitTests.xml" 64: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests 64: Test timeout computed to be: 1920 64: [==========] Running 63 tests from 8 test suites. 64: [----------] Global test environment set-up. 64: [----------] 2 tests from DumpTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.mdp]: 64: For a correct single-point energy evaluation with nsteps = 0, use 64: continuation = yes to avoid constraining the input coordinates. 64: 64: Generating 1-4 interactions: fudge = 0.5 64: 64: NOTE 2 [file lysozyme.top, line 1465]: 64: System has non-zero total charge: 2.000000 64: Total charge should normally be an integer. See 64: https://manual.gromacs.org/current/user-guide/floating-point.html 64: for discussion on how close it should be to an integer. 64: 64: 64: 64: Number of degrees of freedom in T-Coupling group rest is 465.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 64: 64: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.mdp]: 64: NVE simulation with an initial temperature of zero: will use a Verlet 64: buffer of 10%. Check your energy drift! 64: 64: 64: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.mdp]: 64: You are using a plain Coulomb cut-off, which might produce artifacts. 64: You might want to consider using PME electrostatics. 64: 64: 64: 64: There were 4 NOTEs 64: Setting the LD random seed to 1912565743 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: 64: Generated 330891 of the 330891 1-4 parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 64: 64: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 64: Analysing residue names: 64: There are: 10 Protein residues 64: Analysing Protein... 64: 64: This run will generate roughly 0 Mb of data 64: [ RUN ] DumpTest.WorksWithTpr 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr: 64: inputrec: 64: integrator = md 64: tinit = 0 64: dt = 0.001 64: nsteps = 0 64: init-step = 0 64: simulation-part = 1 64: mts = false 64: mass-repartition-factor = 1 64: comm-mode = Linear 64: nstcomm = 100 64: bd-fric = 0 64: ld-seed = 1912565743 64: emtol = 10 64: emstep = 0.01 64: niter = 20 64: fcstep = 0 64: nstcgsteep = 1000 64: nbfgscorr = 10 64: rtpi = 0.05 64: nstxout = 0 64: nstvout = 0 64: nstfout = 0 64: nstlog = 1000 64: nstcalcenergy = 100 64: nstenergy = 1000 64: nstxout-compressed = 0 64: compressed-x-precision = 1000 64: cutoff-scheme = Verlet 64: nstlist = 10 64: pbc = xyz 64: periodic-molecules = false 64: verlet-buffer-tolerance = -1 64: verlet-buffer-pressure-tolerance = 0.5 64: rlist = 1.1 64: coulombtype = Cut-off 64: coulomb-modifier = Potential-shift 64: rcoulomb-switch = 0 64: rcoulomb = 1 64: epsilon-r = 1 64: epsilon-rf = inf 64: vdw-type = Cut-off 64: vdw-modifier = Potential-shift 64: rvdw-switch = 0 64: rvdw = 1 64: DispCorr = No 64: table-extension = 1 64: fourierspacing = 0.12 64: fourier-nx = 0 64: fourier-ny = 0 64: fourier-nz = 0 64: pme-order = 4 64: ewald-rtol = 1e-05 64: ewald-rtol-lj = 0.001 64: lj-pme-comb-rule = Geometric 64: ewald-geometry = 3d 64: epsilon-surface = 0 64: ensemble-temperature-setting = not available 64: tcoupl = No 64: nsttcouple = -1 64: nh-chain-length = 0 64: print-nose-hoover-chain-variables = false 64: pcoupl = No 64: refcoord-scaling = No 64: posres-com: not available 64: posres-comB: not available 64: QMMM = false 64: qm-opts: 64: ngQM = 0 64: constraint-algorithm = Lincs 64: continuation = false 64: Shake-SOR = false 64: shake-tol = 0.0001 64: lincs-order = 4 64: lincs-iter = 1 64: lincs-warnangle = 30 64: nwall = 0 64: wall-type = 9-3 64: wall-r-linpot = -1 64: wall-atomtype[0] = -1 64: wall-atomtype[1] = -1 64: wall-density[0] = 0 64: wall-density[1] = 0 64: wall-ewald-zfac = 3 64: pull = false 64: awh = false 64: rotation = false 64: interactiveMD = false 64: disre = No 64: disre-weighting = Conservative 64: disre-mixed = false 64: dr-fc = 1000 64: dr-tau = 0 64: nstdisreout = 100 64: orire-fc = 0 64: orire-tau = 0 64: nstorireout = 100 64: free-energy = no 64: cos-acceleration = 0 64: deform (3x3): 64: deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: simulated-tempering = false 64: swapcoords = no 64: userint1 = 0 64: userint2 = 0 64: userint3 = 0 64: userint4 = 0 64: userreal1 = 0 64: userreal2 = 0 64: userreal3 = 0 64: userreal4 = 0 64: applied-forces: 64: electric-field: 64: x: 64: E0 = 0 64: omega = 0 64: t0 = 0 64: sigma = 0 64: y: 64: E0 = 0 64: omega = 0 64: t0 = 0 64: sigma = 0 64: z: 64: E0 = 0 64: omega = 0 64: t0 = 0 64: sigma = 0 64: density-guided-simulation: 64: active = false 64: group = protein 64: similarity-measure = inner-product 64: atom-spreading-weight = unity 64: force-constant = 1e+09 64: gaussian-transform-spreading-width = 0.2 64: gaussian-transform-spreading-range-in-multiples-of-width = 4 64: reference-density-filename = reference.mrc 64: nst = 1 64: normalize-densities = true 64: adaptive-force-scaling = false 64: adaptive-force-scaling-time-constant = 4 64: shift-vector = 64: transformation-matrix = 64: qmmm-cp2k: 64: active = false 64: qmgroup = System 64: qmmethod = PBE 64: qmfilenames = 64: qmcharge = 0 64: qmmultiplicity = 1 64: colvars: 64: active = false 64: configfile = 64: seed = -1 64: nnpot: 64: active = false 64: modelfile = model.pt 64: input-group = System 64: model-input1 = 64: model-input2 = 64: model-input3 = 64: model-input4 = 64: grpopts: 64: nrdf: 465 64: ref-t: 0 64: tau-t: 0 64: annealing: No 64: annealing-npoints: 0 64: acc: 0 0 0 64: nfreeze: N N N 64: energygrp-flags[ 0]: 0 64: header: 64: bIr = present 64: bBox = present 64: bTop = present 64: bX = present 64: bV = present 64: bF = not present 64: natoms = 156 64: lambda = 0.000000e+00 64: buffer size = 46382 64: topology: 64: name="First 10 residues from 1AKI" 64: #atoms = 156 64: #molblock = 1 64: molblock (0): 64: moltype = 0 "Protein_chain_B" 64: #molecules = 1 64: #posres_xA = 0 64: #posres_xB = 0 64: bIntermolecularInteractions = false 64: ffparams: 64: atnr=10 64: ntypes=212 64: functype[0]=LJ_SR, c6= 3.35274590e-03, c12= 3.95094276e-06 64: functype[1]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 64: functype[2]=LJ_SR, c6= 2.60916958e-03, c12= 3.84022405e-06 64: functype[3]=LJ_SR, c6= 6.41072227e-04, c12= 3.43856414e-07 64: functype[4]=LJ_SR, c6= 4.04775795e-03, c12= 7.32754188e-06 64: functype[5]=LJ_SR, c6= 2.81521026e-03, c12= 2.50631660e-06 64: functype[6]=LJ_SR, c6= 2.80388421e-03, c12= 4.30620821e-06 64: functype[7]=LJ_SR, c6= 5.81477652e-04, c12= 2.82897616e-07 64: functype[8]=LJ_SR, c6= 6.03335386e-04, c12= 2.35915493e-07 64: functype[9]=LJ_SR, c6= 7.20490469e-03, c12= 1.15394714e-05 64: functype[10]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 64: functype[11]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 64: functype[12]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 64: functype[13]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 64: functype[14]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 64: functype[15]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 64: functype[16]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 64: functype[17]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 64: functype[18]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 64: functype[19]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 64: functype[20]=LJ_SR, c6= 2.60916958e-03, c12= 3.84022405e-06 64: functype[21]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 64: functype[22]=LJ_SR, c6= 2.03050394e-03, c12= 3.73260514e-06 64: functype[23]=LJ_SR, c6= 4.98894195e-04, c12= 3.34220175e-07 64: functype[24]=LJ_SR, c6= 3.15004122e-03, c12= 7.12220026e-06 64: functype[25]=LJ_SR, c6= 2.19085021e-03, c12= 2.43608270e-06 64: functype[26]=LJ_SR, c6= 2.18203571e-03, c12= 4.18553600e-06 64: functype[27]=LJ_SR, c6= 4.52516542e-04, c12= 2.74969580e-07 64: functype[28]=LJ_SR, c6= 4.69526683e-04, c12= 2.29304163e-07 64: functype[29]=LJ_SR, c6= 5.60698984e-03, c12= 1.12160897e-05 64: functype[30]=LJ_SR, c6= 6.41072227e-04, c12= 3.43856414e-07 64: functype[31]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 64: functype[32]=LJ_SR, c6= 4.98894195e-04, c12= 3.34220175e-07 64: functype[33]=LJ_SR, c6= 1.22578131e-04, c12= 2.99263014e-08 64: functype[34]=LJ_SR, c6= 7.73964217e-04, c12= 6.37726998e-07 64: functype[35]=LJ_SR, c6= 5.38290828e-04, c12= 2.18128321e-07 64: functype[36]=LJ_SR, c6= 5.36125386e-04, c12= 3.74775709e-07 64: functype[37]=LJ_SR, c6= 1.11183173e-04, c12= 2.46209719e-08 64: functype[38]=LJ_SR, c6= 1.15362534e-04, c12= 2.05320472e-08 64: functype[39]=LJ_SR, c6= 1.37763575e-03, c12= 1.00429668e-06 64: functype[40]=LJ_SR, c6= 4.04775795e-03, c12= 7.32754188e-06 64: functype[41]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 64: functype[42]=LJ_SR, c6= 3.15004122e-03, c12= 7.12220026e-06 64: functype[43]=LJ_SR, c6= 7.73964217e-04, c12= 6.37726998e-07 64: functype[44]=LJ_SR, c6= 4.88684513e-03, c12= 1.35898972e-05 64: functype[45]=LJ_SR, c6= 3.39879468e-03, c12= 4.64829736e-06 64: functype[46]=LJ_SR, c6= 3.38512054e-03, c12= 7.98643487e-06 64: functype[47]=LJ_SR, c6= 7.02015939e-04, c12= 5.24670895e-07 64: functype[48]=LJ_SR, c6= 7.28404266e-04, c12= 4.37535846e-07 64: functype[49]=LJ_SR, c6= 8.69845692e-03, c12= 2.14014708e-05 64: functype[50]=LJ_SR, c6= 2.81521026e-03, c12= 2.50631660e-06 64: functype[51]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 64: functype[52]=LJ_SR, c6= 2.19085021e-03, c12= 2.43608270e-06 64: functype[53]=LJ_SR, c6= 5.38290828e-04, c12= 2.18128321e-07 64: functype[54]=LJ_SR, c6= 3.39879468e-03, c12= 4.64829736e-06 64: functype[55]=LJ_SR, c6= 2.36385735e-03, c12= 1.58990645e-06 64: functype[56]=LJ_SR, c6= 2.35434738e-03, c12= 2.73168575e-06 64: functype[57]=LJ_SR, c6= 4.88250953e-04, c12= 1.79458596e-07 64: functype[58]=LJ_SR, c6= 5.06604381e-04, c12= 1.49655136e-07 64: functype[59]=LJ_SR, c6= 6.04976481e-03, c12= 7.32016997e-06 64: functype[60]=LJ_SR, c6= 2.80388421e-03, c12= 4.30620821e-06 64: functype[61]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 64: functype[62]=LJ_SR, c6= 2.18203571e-03, c12= 4.18553600e-06 64: functype[63]=LJ_SR, c6= 5.36125386e-04, c12= 3.74775709e-07 64: functype[64]=LJ_SR, c6= 3.38512054e-03, c12= 7.98643487e-06 64: functype[65]=LJ_SR, c6= 2.35434738e-03, c12= 2.73168575e-06 64: functype[66]=LJ_SR, c6= 2.34487536e-03, c12= 4.69342376e-06 64: functype[67]=LJ_SR, c6= 4.86286852e-04, c12= 3.08335643e-07 64: functype[68]=LJ_SR, c6= 5.04566357e-04, c12= 2.57128875e-07 64: functype[69]=LJ_SR, c6= 6.02542516e-03, c12= 1.25770912e-05 64: functype[70]=LJ_SR, c6= 5.81477652e-04, c12= 2.82897616e-07 64: functype[71]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 64: functype[72]=LJ_SR, c6= 4.52516542e-04, c12= 2.74969580e-07 64: functype[73]=LJ_SR, c6= 1.11183173e-04, c12= 2.46209719e-08 64: functype[74]=LJ_SR, c6= 7.02015939e-04, c12= 5.24670895e-07 64: functype[75]=LJ_SR, c6= 4.88250953e-04, c12= 1.79458596e-07 64: functype[76]=LJ_SR, c6= 4.86286852e-04, c12= 3.08335643e-07 64: functype[77]=LJ_SR, c6= 1.00847494e-04, c12= 2.02561683e-08 64: functype[78]=LJ_SR, c6= 1.04638377e-04, c12= 1.68921392e-08 64: functype[79]=LJ_SR, c6= 1.24956947e-03, c12= 8.26254961e-07 64: functype[80]=LJ_SR, c6= 6.03335386e-04, c12= 2.35915493e-07 64: functype[81]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 64: functype[82]=LJ_SR, c6= 4.69526683e-04, c12= 2.29304163e-07 64: functype[83]=LJ_SR, c6= 1.15362534e-04, c12= 2.05320472e-08 64: functype[84]=LJ_SR, c6= 7.28404266e-04, c12= 4.37535846e-07 64: functype[85]=LJ_SR, c6= 5.06604381e-04, c12= 1.49655136e-07 64: functype[86]=LJ_SR, c6= 5.04566357e-04, c12= 2.57128875e-07 64: functype[87]=LJ_SR, c6= 1.04638377e-04, c12= 1.68921392e-08 64: functype[88]=LJ_SR, c6= 1.08571716e-04, c12= 1.40867806e-08 64: functype[89]=LJ_SR, c6= 1.29654107e-03, c12= 6.89035176e-07 64: functype[90]=LJ_SR, c6= 7.20490469e-03, c12= 1.15394714e-05 64: functype[91]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 64: functype[92]=LJ_SR, c6= 5.60698984e-03, c12= 1.12160897e-05 64: functype[93]=LJ_SR, c6= 1.37763575e-03, c12= 1.00429668e-06 64: functype[94]=LJ_SR, c6= 8.69845692e-03, c12= 2.14014708e-05 64: functype[95]=LJ_SR, c6= 6.04976481e-03, c12= 7.32016997e-06 64: functype[96]=LJ_SR, c6= 6.02542516e-03, c12= 1.25770912e-05 64: functype[97]=LJ_SR, c6= 1.24956947e-03, c12= 8.26254961e-07 64: functype[98]=LJ_SR, c6= 1.29654107e-03, c12= 6.89035176e-07 64: functype[99]=LJ_SR, c6= 1.54830217e-02, c12= 3.37031743e-05 64: functype[100]=BONDS, b0A= 1.01000e-01, cbA= 3.63171e+05, b0B= 1.01000e-01, cbB= 3.63171e+05 64: functype[101]=BONDS, b0A= 1.47100e-01, cbA= 3.07106e+05, b0B= 1.47100e-01, cbB= 3.07106e+05 64: functype[102]=BONDS, b0A= 1.09000e-01, cbA= 2.84512e+05, b0B= 1.09000e-01, cbB= 2.84512e+05 64: functype[103]=BONDS, b0A= 1.52900e-01, cbA= 2.24262e+05, b0B= 1.52900e-01, cbB= 2.24262e+05 64: functype[104]=BONDS, b0A= 1.52200e-01, cbA= 2.65266e+05, b0B= 1.52200e-01, cbB= 2.65266e+05 64: functype[105]=BONDS, b0A= 1.22900e-01, cbA= 4.76976e+05, b0B= 1.22900e-01, cbB= 4.76976e+05 64: functype[106]=BONDS, b0A= 1.33500e-01, cbA= 4.10032e+05, b0B= 1.33500e-01, cbB= 4.10032e+05 64: functype[107]=BONDS, b0A= 1.44900e-01, cbA= 2.82002e+05, b0B= 1.44900e-01, cbB= 2.82002e+05 64: functype[108]=BONDS, b0A= 1.51000e-01, cbA= 2.65266e+05, b0B= 1.51000e-01, cbB= 2.65266e+05 64: functype[109]=BONDS, b0A= 1.40000e-01, cbA= 3.92459e+05, b0B= 1.40000e-01, cbB= 3.92459e+05 64: functype[110]=BONDS, b0A= 1.08000e-01, cbA= 3.07106e+05, b0B= 1.08000e-01, cbB= 3.07106e+05 64: functype[111]=BONDS, b0A= 1.46300e-01, cbA= 2.82002e+05, b0B= 1.46300e-01, cbB= 2.82002e+05 64: functype[112]=BONDS, b0A= 1.34000e-01, cbA= 4.02501e+05, b0B= 1.34000e-01, cbB= 4.02501e+05 64: functype[113]=BONDS, b0A= 1.81000e-01, cbA= 1.85770e+05, b0B= 1.81000e-01, cbB= 1.85770e+05 64: functype[114]=BONDS, b0A= 1.33600e-01, cbA= 2.29283e+05, b0B= 1.33600e-01, cbB= 2.29283e+05 64: functype[115]=BONDS, b0A= 1.25000e-01, cbA= 5.48941e+05, b0B= 1.25000e-01, cbB= 5.48941e+05 64: functype[116]=ANGLES, thA= 1.09500e+02, ctA= 2.92880e+02, thB= 1.09500e+02, ctB= 2.92880e+02 64: functype[117]=ANGLES, thA= 1.11200e+02, ctA= 6.69440e+02, thB= 1.11200e+02, ctB= 6.69440e+02 64: functype[118]=ANGLES, thA= 1.10700e+02, ctA= 3.13800e+02, thB= 1.10700e+02, ctB= 3.13800e+02 64: functype[119]=ANGLES, thA= 1.11100e+02, ctA= 5.27184e+02, thB= 1.11100e+02, ctB= 5.27184e+02 64: functype[120]=ANGLES, thA= 1.12700e+02, ctA= 4.88273e+02, thB= 1.12700e+02, ctB= 4.88273e+02 64: functype[121]=ANGLES, thA= 1.07800e+02, ctA= 2.76144e+02, thB= 1.07800e+02, ctB= 2.76144e+02 64: functype[122]=ANGLES, thA= 1.20400e+02, ctA= 6.69440e+02, thB= 1.20400e+02, ctB= 6.69440e+02 64: functype[123]=ANGLES, thA= 1.16600e+02, ctA= 5.85760e+02, thB= 1.16600e+02, ctB= 5.85760e+02 64: functype[124]=ANGLES, thA= 1.22900e+02, ctA= 6.69440e+02, thB= 1.22900e+02, ctB= 6.69440e+02 64: functype[125]=ANGLES, thA= 1.19800e+02, ctA= 2.92880e+02, thB= 1.19800e+02, ctB= 2.92880e+02 64: functype[126]=ANGLES, thA= 1.21900e+02, ctA= 4.18400e+02, thB= 1.21900e+02, ctB= 4.18400e+02 64: functype[127]=ANGLES, thA= 1.18400e+02, ctA= 3.17984e+02, thB= 1.18400e+02, ctB= 3.17984e+02 64: functype[128]=ANGLES, thA= 1.09700e+02, ctA= 6.69440e+02, thB= 1.09700e+02, ctB= 6.69440e+02 64: functype[129]=ANGLES, thA= 1.10100e+02, ctA= 5.27184e+02, thB= 1.10100e+02, ctB= 5.27184e+02 64: functype[130]=ANGLES, thA= 1.14000e+02, ctA= 5.27184e+02, thB= 1.14000e+02, ctB= 5.27184e+02 64: functype[131]=ANGLES, thA= 1.20000e+02, ctA= 5.85760e+02, thB= 1.20000e+02, ctB= 5.85760e+02 64: functype[132]=ANGLES, thA= 1.20000e+02, ctA= 5.27184e+02, thB= 1.20000e+02, ctB= 5.27184e+02 64: functype[133]=ANGLES, thA= 1.20000e+02, ctA= 2.92880e+02, thB= 1.20000e+02, ctB= 2.92880e+02 64: functype[134]=ANGLES, thA= 1.18400e+02, ctA= 2.92880e+02, thB= 1.18400e+02, ctB= 2.92880e+02 64: functype[135]=ANGLES, thA= 1.23200e+02, ctA= 4.18400e+02, thB= 1.23200e+02, ctB= 4.18400e+02 64: functype[136]=ANGLES, thA= 1.08600e+02, ctA= 4.18400e+02, thB= 1.08600e+02, ctB= 4.18400e+02 64: functype[137]=ANGLES, thA= 9.60000e+01, ctA= 3.68192e+02, thB= 9.60000e+01, ctB= 3.68192e+02 64: functype[138]=ANGLES, thA= 1.17000e+02, ctA= 5.85760e+02, thB= 1.17000e+02, ctB= 5.85760e+02 64: functype[139]=ANGLES, thA= 1.26000e+02, ctA= 6.69440e+02, thB= 1.26000e+02, ctB= 6.69440e+02 64: functype[140]=PDIHS, phiA= 1.80000000e+02, cpA= 4.39319992e+01, phiB= 1.80000000e+02, cpB= 4.39319992e+01, mult=2 64: functype[141]=PDIHS, phiA= 1.80000000e+02, cpA= 4.18400002e+00, phiB= 1.80000000e+02, cpB= 4.18400002e+00, mult=2 64: functype[142]=PDIHS, phiA= 1.80000000e+02, cpA= 4.60239983e+00, phiB= 1.80000000e+02, cpB= 4.60239983e+00, mult=2 64: functype[143]=RBDIHS, rbcA[0]= 5.46010017e-01, rbcA[1]= 1.63803005e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-2.18405008e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 5.46010017e-01, rbcB[1]= 1.63803005e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-2.18405008e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[144]=RBDIHS, rbcA[0]= 7.25920022e-01, rbcA[1]= 2.17776990e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-2.90370011e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 7.25920022e-01, rbcB[1]= 2.17776990e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-2.90370011e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[145]=RBDIHS, rbcA[0]= 1.27611995e+00, rbcA[1]= 1.16734004e+00, rbcA[2]= 8.95380020e-01, rbcA[3]=-3.33884001e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 1.27611995e+00, rbcB[1]= 1.16734004e+00, rbcB[2]= 8.95380020e-01, rbcB[3]=-3.33884001e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[146]=RBDIHS, rbcA[0]=-6.91824007e+00, rbcA[1]= 4.67562008e+00, rbcA[2]= 2.24261999e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]=-6.91824007e+00, rbcB[1]= 4.67562008e+00, rbcB[2]= 2.24261999e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[147]=RBDIHS, rbcA[0]= 9.70690012e-01, rbcA[1]= 2.91206002e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-3.88275003e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 9.70690012e-01, rbcB[1]= 2.91206002e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-3.88275003e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[148]=RBDIHS, rbcA[0]= 6.27600014e-01, rbcA[1]= 1.88279998e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-2.51040006e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 6.27600014e-01, rbcB[1]= 1.88279998e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-2.51040006e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[149]=RBDIHS, rbcA[0]=-1.58989996e-01, rbcA[1]=-4.76980001e-01, rbcA[2]= 0.00000000e+00, rbcA[3]= 6.35959983e-01, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]=-1.58989996e-01, rbcB[1]=-4.76980001e-01, rbcB[2]= 0.00000000e+00, rbcB[3]= 6.35959983e-01, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[150]=RBDIHS, rbcA[0]= 1.03637600e+01, rbcA[1]=-6.60654020e+00, rbcA[2]=-1.04934702e+01, rbcA[3]= 6.73623991e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 1.03637600e+01, rbcB[1]=-6.60654020e+00, rbcB[2]=-1.04934702e+01, rbcB[3]= 6.73623991e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[151]=RBDIHS, rbcA[0]= 5.00825024e+00, rbcA[1]=-1.69869995e+00, rbcA[2]=-3.72379988e-01, rbcA[3]=-2.93716002e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 5.00825024e+00, rbcB[1]=-1.69869995e+00, rbcB[2]=-3.72379988e-01, rbcB[3]=-2.93716002e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[152]=RBDIHS, rbcA[0]= 2.92880011e+00, rbcA[1]=-1.46440005e+00, rbcA[2]= 2.09199995e-01, rbcA[3]=-1.67359996e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 2.92880011e+00, rbcB[1]=-1.46440005e+00, rbcB[2]= 2.09199995e-01, rbcB[3]=-1.67359996e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[153]=RBDIHS, rbcA[0]= 5.77183008e+00, rbcA[1]=-2.67147994e+00, rbcA[2]= 9.58140016e-01, rbcA[3]=-4.05847979e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 5.77183008e+00, rbcB[1]=-2.67147994e+00, rbcB[2]= 9.58140016e-01, rbcB[3]=-4.05847979e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[154]=RBDIHS, rbcA[0]= 8.03330004e-01, rbcA[1]= 2.40999007e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-3.21331000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 8.03330004e-01, rbcB[1]= 2.40999007e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-3.21331000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[155]=RBDIHS, rbcA[0]= 2.05016003e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-2.05016003e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 2.05016003e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-2.05016003e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[156]=RBDIHS, rbcA[0]= 3.02879791e+01, rbcA[1]=-4.81160021e+00, rbcA[2]=-2.54763794e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 3.02879791e+01, rbcB[1]=-4.81160021e+00, rbcB[2]=-2.54763794e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[157]=RBDIHS, rbcA[0]= 2.54763794e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-2.54763794e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 2.54763794e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-2.54763794e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[158]=RBDIHS, rbcA[0]= 1.57025499e+01, rbcA[1]= 3.17565594e+01, rbcA[2]=-3.66935992e+00, rbcA[3]=-4.37897491e+01, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 1.57025499e+01, rbcB[1]= 3.17565594e+01, rbcB[2]=-3.66935992e+00, rbcB[3]=-4.37897491e+01, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[159]=RBDIHS, rbcA[0]=-1.03574896e+01, rbcA[1]=-2.95871601e+01, rbcA[2]=-1.16734004e+00, rbcA[3]= 4.11119919e+01, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]=-1.03574896e+01, rbcB[1]=-2.95871601e+01, rbcB[2]=-1.16734004e+00, rbcB[3]= 4.11119919e+01, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[160]=RBDIHS, rbcA[0]= 4.50198984e+00, rbcA[1]= 7.82410026e-01, rbcA[2]=-1.60247004e+00, rbcA[3]=-3.68192005e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 4.50198984e+00, rbcB[1]= 7.82410026e-01, rbcB[2]=-1.60247004e+00, rbcB[3]=-3.68192005e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[161]=RBDIHS, rbcA[0]= 4.22589988e-01, rbcA[1]= 2.70705009e+00, rbcA[2]=-3.12964010e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 4.22589988e-01, rbcB[1]= 2.70705009e+00, rbcB[2]=-3.12964010e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[162]=RBDIHS, rbcA[0]=-7.65670002e-01, rbcA[1]= 2.70705009e+00, rbcA[2]= 4.02501011e+00, rbcA[3]=-5.96639013e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]=-7.65670002e-01, rbcB[1]= 2.70705009e+00, rbcB[2]= 4.02501011e+00, rbcB[3]=-5.96639013e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[163]=RBDIHS, rbcA[0]= 9.66499984e-01, rbcA[1]= 2.89950991e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-3.86600995e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 9.66499984e-01, rbcB[1]= 2.89950991e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-3.86600995e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[164]=RBDIHS, rbcA[0]=-4.23421001e+00, rbcA[1]= 7.22159004e+00, rbcA[2]= 1.90789998e+00, rbcA[3]=-4.89527988e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]=-4.23421001e+00, rbcB[1]= 7.22159004e+00, rbcB[2]= 1.90789998e+00, rbcB[3]=-4.89527988e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[165]=RBDIHS, rbcA[0]= 3.03339996e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-3.03339996e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 3.03339996e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-3.03339996e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[166]=RBDIHS, rbcA[0]= 1.02319698e+01, rbcA[1]= 3.52082992e+00, rbcA[2]=-3.97899008e+00, rbcA[3]=-9.77381992e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 1.02319698e+01, rbcB[1]= 3.52082992e+00, rbcB[2]=-3.97899008e+00, rbcB[3]=-9.77381992e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[167]=RBDIHS, rbcA[0]= 5.49777985e+00, rbcA[1]= 1.41838002e+00, rbcA[2]=-6.91615009e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 5.49777985e+00, rbcB[1]= 1.41838002e+00, rbcB[2]=-6.91615009e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[168]=RBDIHS, rbcA[0]=-1.21755004e+00, rbcA[1]=-3.65264010e+00, rbcA[2]= 0.00000000e+00, rbcA[3]= 4.87018013e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]=-1.21755004e+00, rbcB[1]=-3.65264010e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 4.87018013e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[169]=RBDIHS, rbcA[0]=-1.26775002e+00, rbcA[1]= 3.02084994e+00, rbcA[2]= 1.74473000e+00, rbcA[3]=-3.49781990e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]=-1.26775002e+00, rbcB[1]= 3.02084994e+00, rbcB[2]= 1.74473000e+00, rbcB[3]=-3.49781990e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[170]=RBDIHS, rbcA[0]= 3.80117011e+00, rbcA[1]=-6.95172024e+00, rbcA[2]=-1.01671004e+00, rbcA[3]= 4.16726017e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 3.80117011e+00, rbcB[1]=-6.95172024e+00, rbcB[2]=-1.01671004e+00, rbcB[3]= 4.16726017e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[171]=RBDIHS, rbcA[0]= 3.70279998e-01, rbcA[1]= 1.11085999e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-1.48114002e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 3.70279998e-01, rbcB[1]= 1.11085999e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-1.48114002e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[172]=RBDIHS, rbcA[0]= 3.32042198e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-3.32042198e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 3.32042198e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-3.32042198e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[173]=RBDIHS, rbcA[0]= 1.63176003e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-1.63176003e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 1.63176003e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-1.63176003e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[174]=RBDIHS, rbcA[0]= 3.40787005e+00, rbcA[1]=-2.80537009e+00, rbcA[2]=-3.59820008e-01, rbcA[3]=-2.42670000e-01, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 3.40787005e+00, rbcB[1]=-2.80537009e+00, rbcB[2]=-3.59820008e-01, rbcB[3]=-2.42670000e-01, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[175]=RBDIHS, rbcA[0]=-1.62590199e+01, rbcA[1]= 9.08765030e+00, rbcA[2]= 7.17138004e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]=-1.62590199e+01, rbcB[1]= 9.08765030e+00, rbcB[2]= 7.17138004e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[176]=RBDIHS, rbcA[0]= 9.45590019e-01, rbcA[1]= 2.83675003e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-3.78234005e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 9.45590019e-01, rbcB[1]= 2.83675003e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-3.78234005e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[177]=RBDIHS, rbcA[0]=-1.50624001e+00, rbcA[1]= 5.37225008e+00, rbcA[2]= 1.17989004e+00, rbcA[3]=-5.04589987e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]=-1.50624001e+00, rbcB[1]= 5.37225008e+00, rbcB[2]= 1.17989004e+00, rbcB[3]=-5.04589987e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[178]=RBDIHS, rbcA[0]= 1.00416005e+00, rbcA[1]= 3.01248002e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-4.01664019e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 1.00416005e+00, rbcB[1]= 3.01248002e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-4.01664019e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[179]=RBDIHS, rbcA[0]= 8.79267979e+00, rbcA[1]=-1.18344402e+01, rbcA[2]= 1.07528996e+00, rbcA[3]= 1.96648002e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 8.79267979e+00, rbcB[1]=-1.18344402e+01, rbcB[2]= 1.07528996e+00, rbcB[3]= 1.96648002e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[180]=RBDIHS, rbcA[0]=-5.77392006e+00, rbcA[1]= 3.38485003e+00, rbcA[2]= 2.38906002e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]=-5.77392006e+00, rbcB[1]= 3.38485003e+00, rbcB[2]= 2.38906002e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[181]=RBDIHS, rbcA[0]=-9.08345985e+00, rbcA[1]= 9.75708961e+00, rbcA[2]= 3.45180011e+00, rbcA[3]=-4.12542009e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]=-9.08345985e+00, rbcB[1]= 9.75708961e+00, rbcB[2]= 3.45180011e+00, rbcB[3]=-4.12542009e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[182]=RBDIHS, rbcA[0]=-4.70699996e-01, rbcA[1]=-1.41209996e+00, rbcA[2]= 0.00000000e+00, rbcA[3]= 1.88279998e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]=-4.70699996e-01, rbcB[1]=-1.41209996e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 1.88279998e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[183]=RBDIHS, rbcA[0]= 3.43088007e+00, rbcA[1]= 0.00000000e+00, rbcA[2]=-3.43088007e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 3.43088007e+00, rbcB[1]= 0.00000000e+00, rbcB[2]=-3.43088007e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[184]=RBDIHS, rbcA[0]= 2.57315993e+00, rbcA[1]= 3.49781990e+00, rbcA[2]=-1.10038996e+00, rbcA[3]=-4.97059011e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]= 2.57315993e+00, rbcB[1]= 3.49781990e+00, rbcB[2]=-1.10038996e+00, rbcB[3]=-4.97059011e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[185]=RBDIHS, rbcA[0]=-8.22160006e-01, rbcA[1]= 1.12758994e+00, rbcA[2]=-3.05440009e-01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 64: rbcB[0]=-8.22160006e-01, rbcB[1]= 1.12758994e+00, rbcB[2]=-3.05440009e-01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 64: functype[186]=LJ14, c6A= 3.20536114e-04, c12A= 1.71928207e-07, c6B= 3.20536114e-04, c12B= 1.71928207e-07 64: functype[187]=LJ14, c6A= 1.30458479e-03, c12A= 1.92011203e-06, c6B= 1.30458479e-03, c12B= 1.92011203e-06 64: functype[188]=LJ14, c6A= 1.40760513e-03, c12A= 1.25315830e-06, c6B= 1.40760513e-03, c12B= 1.25315830e-06 64: functype[189]=LJ14, c6A= 1.67637295e-03, c12A= 1.97547138e-06, c6B= 1.67637295e-03, c12B= 1.97547138e-06 64: functype[190]=LJ14, c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 0.00000000e+00 64: functype[191]=LJ14, c6A= 2.49447097e-04, c12A= 1.67110088e-07, c6B= 2.49447097e-04, c12B= 1.67110088e-07 64: functype[192]=LJ14, c6A= 1.01525197e-03, c12A= 1.86630257e-06, c6B= 1.01525197e-03, c12B= 1.86630257e-06 64: functype[193]=LJ14, c6A= 6.12890653e-05, c12A= 1.49631507e-08, c6B= 6.12890653e-05, c12B= 1.49631507e-08 64: functype[194]=LJ14, c6A= 2.69145414e-04, c12A= 1.09064160e-07, c6B= 2.69145414e-04, c12B= 1.09064160e-07 64: functype[195]=LJ14, c6A= 1.09542510e-03, c12A= 1.21804135e-06, c6B= 1.09542510e-03, c12B= 1.21804135e-06 64: functype[196]=LJ14, c6A= 3.86982108e-04, c12A= 3.18863499e-07, c6B= 3.86982108e-04, c12B= 3.18863499e-07 64: functype[197]=LJ14, c6A= 1.57502061e-03, c12A= 3.56110013e-06, c6B= 1.57502061e-03, c12B= 3.56110013e-06 64: functype[198]=LJ14, c6A= 2.44342256e-03, c12A= 6.79494860e-06, c6B= 2.44342256e-03, c12B= 6.79494860e-06 64: functype[199]=LJ14, c6A= 1.40194211e-03, c12A= 2.15310411e-06, c6B= 1.40194211e-03, c12B= 2.15310411e-06 64: functype[200]=LJ14, c6A= 1.09101785e-03, c12A= 2.09276800e-06, c6B= 1.09101785e-03, c12B= 2.09276800e-06 64: functype[201]=LJ14, c6A= 2.68062693e-04, c12A= 1.87387855e-07, c6B= 2.68062693e-04, c12B= 1.87387855e-07 64: functype[202]=LJ14, c6A= 2.26258271e-04, c12A= 1.37484790e-07, c6B= 2.26258271e-04, c12B= 1.37484790e-07 64: functype[203]=LJ14, c6A= 2.43143426e-04, c12A= 1.54167822e-07, c6B= 2.43143426e-04, c12B= 1.54167822e-07 64: functype[204]=LJ14, c6A= 1.17243768e-03, c12A= 2.34671188e-06, c6B= 1.17243768e-03, c12B= 2.34671188e-06 64: functype[205]=LJ14, c6A= 1.69256027e-03, c12A= 3.99321743e-06, c6B= 1.69256027e-03, c12B= 3.99321743e-06 64: functype[206]=LJ14, c6A= 5.04237469e-05, c12A= 1.01280841e-08, c6B= 5.04237469e-05, c12B= 1.01280841e-08 64: functype[207]=LJ14, c6A= 2.34763342e-04, c12A= 1.14652082e-07, c6B= 2.34763342e-04, c12B= 1.14652082e-07 64: functype[208]=LJ14, c6A= 5.76812672e-05, c12A= 1.02660236e-08, c6B= 5.76812672e-05, c12B= 1.02660236e-08 64: functype[209]=LJ14, c6A= 3.60245234e-03, c12A= 5.76973571e-06, c6B= 3.60245234e-03, c12B= 5.76973571e-06 64: functype[210]=LJ14, c6A= 6.88817876e-04, c12A= 5.02148339e-07, c6B= 6.88817876e-04, c12B= 5.02148339e-07 64: functype[211]=LJ14, c6A= 4.34922846e-03, c12A= 1.07007354e-05, c6B= 4.34922846e-03, c12B= 1.07007354e-05 64: reppow = 12 64: fudgeQQ = 0.5 64: cmap 64: moltype (0): 64: name="Protein_chain_B" 64: atoms: 64: atom (156): 64: atom[ 0]={type= 0, typeB= 0, ptype= Atom, m= 1.40027e+01, q=-3.00000e-01, mB= 1.40027e+01, qB=-3.00000e-01, resind= 0, atomnumber= 7} 64: atom[ 1]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 64: atom[ 2]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 64: atom[ 3]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 64: atom[ 4]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 2.50000e-01, mB= 1.20110e+01, qB= 2.50000e-01, resind= 0, atomnumber= 6} 64: atom[ 5]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 64: atom[ 6]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 0, atomnumber= 6} 64: atom[ 7]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 64: atom[ 8]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 64: atom[ 9]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 0, atomnumber= 6} 64: atom[ 10]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 64: atom[ 11]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 64: atom[ 12]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 0, atomnumber= 6} 64: atom[ 13]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 64: atom[ 14]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 64: atom[ 15]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.90000e-01, mB= 1.20110e+01, qB= 1.90000e-01, resind= 0, atomnumber= 6} 64: atom[ 16]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 64: atom[ 17]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 64: atom[ 18]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-3.00000e-01, mB= 1.40067e+01, qB=-3.00000e-01, resind= 0, atomnumber= 7} 64: atom[ 19]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 64: atom[ 20]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 64: atom[ 21]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 64: atom[ 22]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 0, atomnumber= 6} 64: atom[ 23]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 0, atomnumber= 8} 64: atom[ 24]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 1, atomnumber= 7} 64: atom[ 25]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 1, atomnumber= 1} 64: atom[ 26]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 1, atomnumber= 6} 64: atom[ 27]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 64: atom[ 28]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-6.00000e-02, mB= 1.20110e+01, qB=-6.00000e-02, resind= 1, atomnumber= 6} 64: atom[ 29]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 64: atom[ 30]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 1, atomnumber= 6} 64: atom[ 31]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 64: atom[ 32]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 64: atom[ 33]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 64: atom[ 34]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 1, atomnumber= 6} 64: atom[ 35]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 64: atom[ 36]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 64: atom[ 37]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 64: atom[ 38]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 1, atomnumber= 6} 64: atom[ 39]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 1, atomnumber= 8} 64: atom[ 40]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 2, atomnumber= 7} 64: atom[ 41]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 2, atomnumber= 1} 64: atom[ 42]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 2, atomnumber= 6} 64: atom[ 43]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 2, atomnumber= 1} 64: atom[ 44]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-5.00000e-03, mB= 1.20110e+01, qB=-5.00000e-03, resind= 2, atomnumber= 6} 64: atom[ 45]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 2, atomnumber= 1} 64: atom[ 46]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 2, atomnumber= 1} 64: atom[ 47]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 64: atom[ 48]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 64: atom[ 49]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 64: atom[ 50]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 64: atom[ 51]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 64: atom[ 52]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 64: atom[ 53]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 64: atom[ 54]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 64: atom[ 55]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 64: atom[ 56]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 64: atom[ 57]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 64: atom[ 58]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 2, atomnumber= 6} 64: atom[ 59]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 2, atomnumber= 8} 64: atom[ 60]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 3, atomnumber= 7} 64: atom[ 61]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 3, atomnumber= 1} 64: atom[ 62]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 8.00000e-02, mB= 1.20110e+01, qB= 8.00000e-02, resind= 3, atomnumber= 6} 64: atom[ 63]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 3, atomnumber= 1} 64: atom[ 64]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 3, atomnumber= 1} 64: atom[ 65]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 3, atomnumber= 6} 64: atom[ 66]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 3, atomnumber= 8} 64: atom[ 67]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 4, atomnumber= 7} 64: atom[ 68]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 4, atomnumber= 1} 64: atom[ 69]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 4, atomnumber= 6} 64: atom[ 70]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 64: atom[ 71]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 4, atomnumber= 6} 64: atom[ 72]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 64: atom[ 73]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 64: atom[ 74]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-5.00000e-02, mB= 1.20110e+01, qB=-5.00000e-02, resind= 4, atomnumber= 6} 64: atom[ 75]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 64: atom[ 76]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 64: atom[ 77]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.90000e-01, mB= 1.20110e+01, qB= 1.90000e-01, resind= 4, atomnumber= 6} 64: atom[ 78]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 64: atom[ 79]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 64: atom[ 80]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-7.00000e-01, mB= 1.40067e+01, qB=-7.00000e-01, resind= 4, atomnumber= 7} 64: atom[ 81]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.40000e-01, mB= 1.00800e+00, qB= 4.40000e-01, resind= 4, atomnumber= 1} 64: atom[ 82]={type= 8, typeB= 8, ptype= Atom, m= 1.20110e+01, q= 6.40000e-01, mB= 1.20110e+01, qB= 6.40000e-01, resind= 4, atomnumber= 6} 64: atom[ 83]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-8.00000e-01, mB= 1.40067e+01, qB=-8.00000e-01, resind= 4, atomnumber= 7} 64: atom[ 84]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.60000e-01, mB= 1.00800e+00, qB= 4.60000e-01, resind= 4, atomnumber= 1} 64: atom[ 85]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.60000e-01, mB= 1.00800e+00, qB= 4.60000e-01, resind= 4, atomnumber= 1} 64: atom[ 86]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-8.00000e-01, mB= 1.40067e+01, qB=-8.00000e-01, resind= 4, atomnumber= 7} 64: atom[ 87]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.60000e-01, mB= 1.00800e+00, qB= 4.60000e-01, resind= 4, atomnumber= 1} 64: atom[ 88]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.60000e-01, mB= 1.00800e+00, qB= 4.60000e-01, resind= 4, atomnumber= 1} 64: atom[ 89]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 4, atomnumber= 6} 64: atom[ 90]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 4, atomnumber= 8} 64: atom[ 91]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 5, atomnumber= 7} 64: atom[ 92]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 5, atomnumber= 1} 64: atom[ 93]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 5, atomnumber= 6} 64: atom[ 94]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 5, atomnumber= 1} 64: atom[ 95]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 6.00000e-02, mB= 1.20110e+01, qB= 6.00000e-02, resind= 5, atomnumber= 6} 64: atom[ 96]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 5, atomnumber= 1} 64: atom[ 97]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 5, atomnumber= 1} 64: atom[ 98]={type= 9, typeB= 9, ptype= Atom, m= 3.20600e+01, q=-3.35000e-01, mB= 3.20600e+01, qB=-3.35000e-01, resind= 5, atomnumber= 16} 64: atom[ 99]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 1.55000e-01, mB= 1.00800e+00, qB= 1.55000e-01, resind= 5, atomnumber= 1} 64: atom[ 100]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 5, atomnumber= 6} 64: atom[ 101]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 5, atomnumber= 8} 64: atom[ 102]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 6, atomnumber= 7} 64: atom[ 103]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 6, atomnumber= 1} 64: atom[ 104]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 6, atomnumber= 6} 64: atom[ 105]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 64: atom[ 106]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 6, atomnumber= 6} 64: atom[ 107]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 64: atom[ 108]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 64: atom[ 109]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-2.20000e-01, mB= 1.20110e+01, qB=-2.20000e-01, resind= 6, atomnumber= 6} 64: atom[ 110]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 64: atom[ 111]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 64: atom[ 112]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 7.00000e-01, mB= 1.20110e+01, qB= 7.00000e-01, resind= 6, atomnumber= 6} 64: atom[ 113]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-8.00000e-01, mB= 1.59994e+01, qB=-8.00000e-01, resind= 6, atomnumber= 8} 64: atom[ 114]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-8.00000e-01, mB= 1.59994e+01, qB=-8.00000e-01, resind= 6, atomnumber= 8} 64: atom[ 115]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 6, atomnumber= 6} 64: atom[ 116]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 6, atomnumber= 8} 64: atom[ 117]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 7, atomnumber= 7} 64: atom[ 118]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 7, atomnumber= 1} 64: atom[ 119]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 7, atomnumber= 6} 64: atom[ 120]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 64: atom[ 121]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 7, atomnumber= 6} 64: atom[ 122]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 64: atom[ 123]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 64: atom[ 124]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-6.00000e-02, mB= 1.20110e+01, qB=-6.00000e-02, resind= 7, atomnumber= 6} 64: atom[ 125]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 64: atom[ 126]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 7, atomnumber= 6} 64: atom[ 127]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 64: atom[ 128]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 64: atom[ 129]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 64: atom[ 130]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 7, atomnumber= 6} 64: atom[ 131]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 64: atom[ 132]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 64: atom[ 133]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 64: atom[ 134]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 7, atomnumber= 6} 64: atom[ 135]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 7, atomnumber= 8} 64: atom[ 136]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 8, atomnumber= 7} 64: atom[ 137]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 8, atomnumber= 1} 64: atom[ 138]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 8, atomnumber= 6} 64: atom[ 139]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 8, atomnumber= 1} 64: atom[ 140]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 8, atomnumber= 6} 64: atom[ 141]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 8, atomnumber= 1} 64: atom[ 142]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 8, atomnumber= 1} 64: atom[ 143]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 8, atomnumber= 1} 64: atom[ 144]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 8, atomnumber= 6} 64: atom[ 145]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 8, atomnumber= 8} 64: atom[ 146]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 9, atomnumber= 7} 64: atom[ 147]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 9, atomnumber= 1} 64: atom[ 148]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 9, atomnumber= 6} 64: atom[ 149]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 9, atomnumber= 1} 64: atom[ 150]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 9, atomnumber= 6} 64: atom[ 151]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 9, atomnumber= 1} 64: atom[ 152]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 9, atomnumber= 1} 64: atom[ 153]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 9, atomnumber= 1} 64: atom[ 154]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 9, atomnumber= 6} 64: atom[ 155]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 9, atomnumber= 8} 64: atom (156): 64: atom[0]={name="N"} 64: atom[1]={name="H1"} 64: atom[2]={name="H2"} 64: atom[3]={name="H3"} 64: atom[4]={name="CA"} 64: atom[5]={name="HA"} 64: atom[6]={name="CB"} 64: atom[7]={name="HB1"} 64: atom[8]={name="HB2"} 64: atom[9]={name="CG"} 64: atom[10]={name="HG1"} 64: atom[11]={name="HG2"} 64: atom[12]={name="CD"} 64: atom[13]={name="HD1"} 64: atom[14]={name="HD2"} 64: atom[15]={name="CE"} 64: atom[16]={name="HE1"} 64: atom[17]={name="HE2"} 64: atom[18]={name="NZ"} 64: atom[19]={name="HZ1"} 64: atom[20]={name="HZ2"} 64: atom[21]={name="HZ3"} 64: atom[22]={name="C"} 64: atom[23]={name="O"} 64: atom[24]={name="N"} 64: atom[25]={name="H"} 64: atom[26]={name="CA"} 64: atom[27]={name="HA"} 64: atom[28]={name="CB"} 64: atom[29]={name="HB"} 64: atom[30]={name="CG1"} 64: atom[31]={name="HG11"} 64: atom[32]={name="HG12"} 64: atom[33]={name="HG13"} 64: atom[34]={name="CG2"} 64: atom[35]={name="HG21"} 64: atom[36]={name="HG22"} 64: atom[37]={name="HG23"} 64: atom[38]={name="C"} 64: atom[39]={name="O"} 64: atom[40]={name="N"} 64: atom[41]={name="H"} 64: atom[42]={name="CA"} 64: atom[43]={name="HA"} 64: atom[44]={name="CB"} 64: atom[45]={name="HB1"} 64: atom[46]={name="HB2"} 64: atom[47]={name="CG"} 64: atom[48]={name="CD1"} 64: atom[49]={name="HD1"} 64: atom[50]={name="CD2"} 64: atom[51]={name="HD2"} 64: atom[52]={name="CE1"} 64: atom[53]={name="HE1"} 64: atom[54]={name="CE2"} 64: atom[55]={name="HE2"} 64: atom[56]={name="CZ"} 64: atom[57]={name="HZ"} 64: atom[58]={name="C"} 64: atom[59]={name="O"} 64: atom[60]={name="N"} 64: atom[61]={name="H"} 64: atom[62]={name="CA"} 64: atom[63]={name="HA1"} 64: atom[64]={name="HA2"} 64: atom[65]={name="C"} 64: atom[66]={name="O"} 64: atom[67]={name="N"} 64: atom[68]={name="H"} 64: atom[69]={name="CA"} 64: atom[70]={name="HA"} 64: atom[71]={name="CB"} 64: atom[72]={name="HB1"} 64: atom[73]={name="HB2"} 64: atom[74]={name="CG"} 64: atom[75]={name="HG1"} 64: atom[76]={name="HG2"} 64: atom[77]={name="CD"} 64: atom[78]={name="HD1"} 64: atom[79]={name="HD2"} 64: atom[80]={name="NE"} 64: atom[81]={name="HE"} 64: atom[82]={name="CZ"} 64: atom[83]={name="NH1"} 64: atom[84]={name="HH11"} 64: atom[85]={name="HH12"} 64: atom[86]={name="NH2"} 64: atom[87]={name="HH21"} 64: atom[88]={name="HH22"} 64: atom[89]={name="C"} 64: atom[90]={name="O"} 64: atom[91]={name="N"} 64: atom[92]={name="H"} 64: atom[93]={name="CA"} 64: atom[94]={name="HA"} 64: atom[95]={name="CB"} 64: atom[96]={name="HB1"} 64: atom[97]={name="HB2"} 64: atom[98]={name="SG"} 64: atom[99]={name="HG"} 64: atom[100]={name="C"} 64: atom[101]={name="O"} 64: atom[102]={name="N"} 64: atom[103]={name="H"} 64: atom[104]={name="CA"} 64: atom[105]={name="HA"} 64: atom[106]={name="CB"} 64: atom[107]={name="HB1"} 64: atom[108]={name="HB2"} 64: atom[109]={name="CG"} 64: atom[110]={name="HG1"} 64: atom[111]={name="HG2"} 64: atom[112]={name="CD"} 64: atom[113]={name="OE1"} 64: atom[114]={name="OE2"} 64: atom[115]={name="C"} 64: atom[116]={name="O"} 64: atom[117]={name="N"} 64: atom[118]={name="H"} 64: atom[119]={name="CA"} 64: atom[120]={name="HA"} 64: atom[121]={name="CB"} 64: atom[122]={name="HB1"} 64: atom[123]={name="HB2"} 64: atom[124]={name="CG"} 64: atom[125]={name="HG"} 64: atom[126]={name="CD1"} 64: atom[127]={name="HD11"} 64: atom[128]={name="HD12"} 64: atom[129]={name="HD13"} 64: atom[130]={name="CD2"} 64: atom[131]={name="HD21"} 64: atom[132]={name="HD22"} 64: atom[133]={name="HD23"} 64: atom[134]={name="C"} 64: atom[135]={name="O"} 64: atom[136]={name="N"} 64: atom[137]={name="H"} 64: atom[138]={name="CA"} 64: atom[139]={name="HA"} 64: atom[140]={name="CB"} 64: atom[141]={name="HB1"} 64: atom[142]={name="HB2"} 64: atom[143]={name="HB3"} 64: atom[144]={name="C"} 64: atom[145]={name="O"} 64: atom[146]={name="N"} 64: atom[147]={name="H"} 64: atom[148]={name="CA"} 64: atom[149]={name="HA"} 64: atom[150]={name="CB"} 64: atom[151]={name="HB1"} 64: atom[152]={name="HB2"} 64: atom[153]={name="HB3"} 64: atom[154]={name="C"} 64: atom[155]={name="O"} 64: type (156): 64: type[0]={name="opls_287",nameB="opls_287"} 64: type[1]={name="opls_290",nameB="opls_290"} 64: type[2]={name="opls_290",nameB="opls_290"} 64: type[3]={name="opls_290",nameB="opls_290"} 64: type[4]={name="opls_293B",nameB="opls_293B"} 64: type[5]={name="opls_140",nameB="opls_140"} 64: type[6]={name="opls_136",nameB="opls_136"} 64: type[7]={name="opls_140",nameB="opls_140"} 64: type[8]={name="opls_140",nameB="opls_140"} 64: type[9]={name="opls_136",nameB="opls_136"} 64: type[10]={name="opls_140",nameB="opls_140"} 64: type[11]={name="opls_140",nameB="opls_140"} 64: type[12]={name="opls_136",nameB="opls_136"} 64: type[13]={name="opls_140",nameB="opls_140"} 64: type[14]={name="opls_140",nameB="opls_140"} 64: type[15]={name="opls_292",nameB="opls_292"} 64: type[16]={name="opls_140",nameB="opls_140"} 64: type[17]={name="opls_140",nameB="opls_140"} 64: type[18]={name="opls_287",nameB="opls_287"} 64: type[19]={name="opls_290",nameB="opls_290"} 64: type[20]={name="opls_290",nameB="opls_290"} 64: type[21]={name="opls_290",nameB="opls_290"} 64: type[22]={name="opls_235",nameB="opls_235"} 64: type[23]={name="opls_236",nameB="opls_236"} 64: type[24]={name="opls_238",nameB="opls_238"} 64: type[25]={name="opls_241",nameB="opls_241"} 64: type[26]={name="opls_224B",nameB="opls_224B"} 64: type[27]={name="opls_140",nameB="opls_140"} 64: type[28]={name="opls_137",nameB="opls_137"} 64: type[29]={name="opls_140",nameB="opls_140"} 64: type[30]={name="opls_135",nameB="opls_135"} 64: type[31]={name="opls_140",nameB="opls_140"} 64: type[32]={name="opls_140",nameB="opls_140"} 64: type[33]={name="opls_140",nameB="opls_140"} 64: type[34]={name="opls_135",nameB="opls_135"} 64: type[35]={name="opls_140",nameB="opls_140"} 64: type[36]={name="opls_140",nameB="opls_140"} 64: type[37]={name="opls_140",nameB="opls_140"} 64: type[38]={name="opls_235",nameB="opls_235"} 64: type[39]={name="opls_236",nameB="opls_236"} 64: type[40]={name="opls_238",nameB="opls_238"} 64: type[41]={name="opls_241",nameB="opls_241"} 64: type[42]={name="opls_224B",nameB="opls_224B"} 64: type[43]={name="opls_140",nameB="opls_140"} 64: type[44]={name="opls_149",nameB="opls_149"} 64: type[45]={name="opls_140",nameB="opls_140"} 64: type[46]={name="opls_140",nameB="opls_140"} 64: type[47]={name="opls_145",nameB="opls_145"} 64: type[48]={name="opls_145",nameB="opls_145"} 64: type[49]={name="opls_146",nameB="opls_146"} 64: type[50]={name="opls_145",nameB="opls_145"} 64: type[51]={name="opls_146",nameB="opls_146"} 64: type[52]={name="opls_145",nameB="opls_145"} 64: type[53]={name="opls_146",nameB="opls_146"} 64: type[54]={name="opls_145",nameB="opls_145"} 64: type[55]={name="opls_146",nameB="opls_146"} 64: type[56]={name="opls_145",nameB="opls_145"} 64: type[57]={name="opls_146",nameB="opls_146"} 64: type[58]={name="opls_235",nameB="opls_235"} 64: type[59]={name="opls_236",nameB="opls_236"} 64: type[60]={name="opls_238",nameB="opls_238"} 64: type[61]={name="opls_241",nameB="opls_241"} 64: type[62]={name="opls_223B",nameB="opls_223B"} 64: type[63]={name="opls_140",nameB="opls_140"} 64: type[64]={name="opls_140",nameB="opls_140"} 64: type[65]={name="opls_235",nameB="opls_235"} 64: type[66]={name="opls_236",nameB="opls_236"} 64: type[67]={name="opls_238",nameB="opls_238"} 64: type[68]={name="opls_241",nameB="opls_241"} 64: type[69]={name="opls_224B",nameB="opls_224B"} 64: type[70]={name="opls_140",nameB="opls_140"} 64: type[71]={name="opls_136",nameB="opls_136"} 64: type[72]={name="opls_140",nameB="opls_140"} 64: type[73]={name="opls_140",nameB="opls_140"} 64: type[74]={name="opls_308",nameB="opls_308"} 64: type[75]={name="opls_140",nameB="opls_140"} 64: type[76]={name="opls_140",nameB="opls_140"} 64: type[77]={name="opls_307",nameB="opls_307"} 64: type[78]={name="opls_140",nameB="opls_140"} 64: type[79]={name="opls_140",nameB="opls_140"} 64: type[80]={name="opls_303",nameB="opls_303"} 64: type[81]={name="opls_304",nameB="opls_304"} 64: type[82]={name="opls_302",nameB="opls_302"} 64: type[83]={name="opls_300",nameB="opls_300"} 64: type[84]={name="opls_301",nameB="opls_301"} 64: type[85]={name="opls_301",nameB="opls_301"} 64: type[86]={name="opls_300",nameB="opls_300"} 64: type[87]={name="opls_301",nameB="opls_301"} 64: type[88]={name="opls_301",nameB="opls_301"} 64: type[89]={name="opls_235",nameB="opls_235"} 64: type[90]={name="opls_236",nameB="opls_236"} 64: type[91]={name="opls_238",nameB="opls_238"} 64: type[92]={name="opls_241",nameB="opls_241"} 64: type[93]={name="opls_224B",nameB="opls_224B"} 64: type[94]={name="opls_140",nameB="opls_140"} 64: type[95]={name="opls_206",nameB="opls_206"} 64: type[96]={name="opls_140",nameB="opls_140"} 64: type[97]={name="opls_140",nameB="opls_140"} 64: type[98]={name="opls_200",nameB="opls_200"} 64: type[99]={name="opls_204",nameB="opls_204"} 64: type[100]={name="opls_235",nameB="opls_235"} 64: type[101]={name="opls_236",nameB="opls_236"} 64: type[102]={name="opls_238",nameB="opls_238"} 64: type[103]={name="opls_241",nameB="opls_241"} 64: type[104]={name="opls_224B",nameB="opls_224B"} 64: type[105]={name="opls_140",nameB="opls_140"} 64: type[106]={name="opls_136",nameB="opls_136"} 64: type[107]={name="opls_140",nameB="opls_140"} 64: type[108]={name="opls_140",nameB="opls_140"} 64: type[109]={name="opls_274",nameB="opls_274"} 64: type[110]={name="opls_140",nameB="opls_140"} 64: type[111]={name="opls_140",nameB="opls_140"} 64: type[112]={name="opls_271",nameB="opls_271"} 64: type[113]={name="opls_272",nameB="opls_272"} 64: type[114]={name="opls_272",nameB="opls_272"} 64: type[115]={name="opls_235",nameB="opls_235"} 64: type[116]={name="opls_236",nameB="opls_236"} 64: type[117]={name="opls_238",nameB="opls_238"} 64: type[118]={name="opls_241",nameB="opls_241"} 64: type[119]={name="opls_224B",nameB="opls_224B"} 64: type[120]={name="opls_140",nameB="opls_140"} 64: type[121]={name="opls_136",nameB="opls_136"} 64: type[122]={name="opls_140",nameB="opls_140"} 64: type[123]={name="opls_140",nameB="opls_140"} 64: type[124]={name="opls_137",nameB="opls_137"} 64: type[125]={name="opls_140",nameB="opls_140"} 64: type[126]={name="opls_135",nameB="opls_135"} 64: type[127]={name="opls_140",nameB="opls_140"} 64: type[128]={name="opls_140",nameB="opls_140"} 64: type[129]={name="opls_140",nameB="opls_140"} 64: type[130]={name="opls_135",nameB="opls_135"} 64: type[131]={name="opls_140",nameB="opls_140"} 64: type[132]={name="opls_140",nameB="opls_140"} 64: type[133]={name="opls_140",nameB="opls_140"} 64: type[134]={name="opls_235",nameB="opls_235"} 64: type[135]={name="opls_236",nameB="opls_236"} 64: type[136]={name="opls_238",nameB="opls_238"} 64: type[137]={name="opls_241",nameB="opls_241"} 64: type[138]={name="opls_224B",nameB="opls_224B"} 64: type[139]={name="opls_140",nameB="opls_140"} 64: type[140]={name="opls_135",nameB="opls_135"} 64: type[141]={name="opls_140",nameB="opls_140"} 64: type[142]={name="opls_140",nameB="opls_140"} 64: type[143]={name="opls_140",nameB="opls_140"} 64: type[144]={name="opls_235",nameB="opls_235"} 64: type[145]={name="opls_236",nameB="opls_236"} 64: type[146]={name="opls_238",nameB="opls_238"} 64: type[147]={name="opls_241",nameB="opls_241"} 64: type[148]={name="opls_224B",nameB="opls_224B"} 64: type[149]={name="opls_140",nameB="opls_140"} 64: type[150]={name="opls_135",nameB="opls_135"} 64: type[151]={name="opls_140",nameB="opls_140"} 64: type[152]={name="opls_140",nameB="opls_140"} 64: type[153]={name="opls_140",nameB="opls_140"} 64: type[154]={name="opls_235",nameB="opls_235"} 64: type[155]={name="opls_236",nameB="opls_236"} 64: residue (10): 64: residue[0]={name="LYS", nr=1, ic=' '} 64: residue[1]={name="VAL", nr=2, ic=' '} 64: residue[2]={name="PHE", nr=3, ic=' '} 64: residue[3]={name="GLY", nr=4, ic=' '} 64: residue[4]={name="ARG", nr=5, ic=' '} 64: residue[5]={name="CYS", nr=6, ic=' '} 64: residue[6]={name="GLU", nr=7, ic=' '} 64: residue[7]={name="LEU", nr=8, ic=' '} 64: residue[8]={name="ALA", nr=9, ic=' '} 64: residue[9]={name="ALA", nr=10, ic=' '} 64: excls: 64: numLists=156 64: numElements=1828 64: excls[0][num=13]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 22, 23, 24} 64: excls[1][num=8]={0, 1, 2, 3, 4, 5, 6, 22} 64: excls[2][num=8]={0, 1, 2, 3, 4, 5, 6, 22} 64: excls[3][num=8]={0, 1, 2, 3, 4, 5, 6, 22} 64: excls[4][num=18]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 22, 64: 23, 24, 25, 26} 64: excls[5][num=13]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 22, 23, 24} 64: excls[6][num=19]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 64: 14, 15, 22, 23, 24} 64: excls[7][num=11]={0, 4, 5, 6, 7, 8, 9, 10, 11, 12, 22} 64: excls[8][num=11]={0, 4, 5, 6, 7, 8, 9, 10, 11, 12, 22} 64: excls[9][num=17]={0, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 64: 16, 17, 18, 22} 64: excls[10][num=11]={4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15} 64: excls[11][num=11]={4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15} 64: excls[12][num=17]={4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 64: 17, 18, 19, 20, 21} 64: excls[13][num=11]={6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18} 64: excls[14][num=11]={6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18} 64: excls[15][num=14]={6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 64: 20, 21} 64: excls[16][num=11]={9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21} 64: excls[17][num=11]={9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21} 64: excls[18][num=11]={9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21} 64: excls[19][num=8]={12, 15, 16, 17, 18, 19, 20, 21} 64: excls[20][num=8]={12, 15, 16, 17, 18, 19, 20, 21} 64: excls[21][num=8]={12, 15, 16, 17, 18, 19, 20, 21} 64: excls[22][num=18]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 22, 23, 24, 25, 64: 26, 27, 28, 38} 64: excls[23][num=9]={0, 4, 5, 6, 22, 23, 24, 25, 26} 64: excls[24][num=17]={0, 4, 5, 6, 22, 23, 24, 25, 26, 27, 28, 29, 64: 30, 34, 38, 39, 40} 64: excls[25][num=9]={4, 22, 23, 24, 25, 26, 27, 28, 38} 64: excls[26][num=22]={4, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 64: 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42} 64: excls[27][num=12]={22, 24, 25, 26, 27, 28, 29, 30, 34, 38, 39, 64: 40} 64: excls[28][num=18]={22, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 64: 34, 35, 36, 37, 38, 39, 40} 64: excls[29][num=14]={24, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 64: 36, 37, 38} 64: excls[30][num=14]={24, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 64: 36, 37, 38} 64: excls[31][num=8]={26, 28, 29, 30, 31, 32, 33, 34} 64: excls[32][num=8]={26, 28, 29, 30, 31, 32, 33, 34} 64: excls[33][num=8]={26, 28, 29, 30, 31, 32, 33, 34} 64: excls[34][num=14]={24, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 64: 36, 37, 38} 64: excls[35][num=8]={26, 28, 29, 30, 34, 35, 36, 37} 64: excls[36][num=8]={26, 28, 29, 30, 34, 35, 36, 37} 64: excls[37][num=8]={26, 28, 29, 30, 34, 35, 36, 37} 64: excls[38][num=17]={22, 24, 25, 26, 27, 28, 29, 30, 34, 38, 39, 64: 40, 41, 42, 43, 44, 58} 64: excls[39][num=9]={24, 26, 27, 28, 38, 39, 40, 41, 42} 64: excls[40][num=17]={24, 26, 27, 28, 38, 39, 40, 41, 42, 43, 44, 64: 45, 46, 47, 58, 59, 60} 64: excls[41][num=9]={26, 38, 39, 40, 41, 42, 43, 44, 58} 64: excls[42][num=18]={26, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 64: 48, 50, 58, 59, 60, 61, 62} 64: excls[43][num=12]={38, 40, 41, 42, 43, 44, 45, 46, 47, 58, 59, 64: 60} 64: excls[44][num=18]={38, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 64: 50, 51, 52, 54, 58, 59, 60} 64: excls[45][num=10]={40, 42, 43, 44, 45, 46, 47, 48, 50, 58} 64: excls[46][num=10]={40, 42, 43, 44, 45, 46, 47, 48, 50, 58} 64: excls[47][num=17]={40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 64: 52, 53, 54, 55, 56, 58} 64: excls[48][num=14]={42, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 64: 54, 56, 57} 64: excls[49][num=8]={44, 47, 48, 49, 50, 52, 53, 56} 64: excls[50][num=14]={42, 44, 45, 46, 47, 48, 49, 50, 51, 52, 54, 64: 55, 56, 57} 64: excls[51][num=8]={44, 47, 48, 50, 51, 54, 55, 56} 64: excls[52][num=11]={44, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57} 64: excls[53][num=8]={47, 48, 49, 52, 53, 54, 56, 57} 64: excls[54][num=11]={44, 47, 48, 50, 51, 52, 53, 54, 55, 56, 57} 64: excls[55][num=8]={47, 50, 51, 52, 54, 55, 56, 57} 64: excls[56][num=11]={47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57} 64: excls[57][num=8]={48, 50, 52, 53, 54, 55, 56, 57} 64: excls[58][num=17]={38, 40, 41, 42, 43, 44, 45, 46, 47, 58, 59, 64: 60, 61, 62, 63, 64, 65} 64: excls[59][num=9]={40, 42, 43, 44, 58, 59, 60, 61, 62} 64: excls[60][num=14]={40, 42, 43, 44, 58, 59, 60, 61, 62, 63, 64, 64: 65, 66, 67} 64: excls[61][num=9]={42, 58, 59, 60, 61, 62, 63, 64, 65} 64: excls[62][num=13]={42, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 64: 68, 69} 64: excls[63][num=9]={58, 60, 61, 62, 63, 64, 65, 66, 67} 64: excls[64][num=9]={58, 60, 61, 62, 63, 64, 65, 66, 67} 64: excls[65][num=14]={58, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 64: 70, 71, 89} 64: excls[66][num=9]={60, 62, 63, 64, 65, 66, 67, 68, 69} 64: excls[67][num=17]={60, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 64: 72, 73, 74, 89, 90, 91} 64: excls[68][num=9]={62, 65, 66, 67, 68, 69, 70, 71, 89} 64: excls[69][num=19]={62, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 64: 75, 76, 77, 89, 90, 91, 92, 93} 64: excls[70][num=12]={65, 67, 68, 69, 70, 71, 72, 73, 74, 89, 90, 64: 91} 64: excls[71][num=18]={65, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 64: 77, 78, 79, 80, 89, 90, 91} 64: excls[72][num=11]={67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 89} 64: excls[73][num=11]={67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 89} 64: excls[74][num=16]={67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 64: 79, 80, 81, 82, 89} 64: excls[75][num=11]={69, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80} 64: excls[76][num=11]={69, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80} 64: excls[77][num=15]={69, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 64: 81, 82, 83, 86} 64: excls[78][num=10]={71, 74, 75, 76, 77, 78, 79, 80, 81, 82} 64: excls[79][num=10]={71, 74, 75, 76, 77, 78, 79, 80, 81, 82} 64: excls[80][num=16]={71, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 64: 84, 85, 86, 87, 88} 64: excls[81][num=9]={74, 77, 78, 79, 80, 81, 82, 83, 86} 64: excls[82][num=13]={74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 64: 87, 88} 64: excls[83][num=10]={77, 80, 81, 82, 83, 84, 85, 86, 87, 88} 64: excls[84][num=6]={80, 82, 83, 84, 85, 86} 64: excls[85][num=6]={80, 82, 83, 84, 85, 86} 64: excls[86][num=10]={77, 80, 81, 82, 83, 84, 85, 86, 87, 88} 64: excls[87][num=6]={80, 82, 83, 86, 87, 88} 64: excls[88][num=6]={80, 82, 83, 86, 87, 88} 64: excls[89][num=17]={65, 67, 68, 69, 70, 71, 72, 73, 74, 89, 90, 64: 91, 92, 93, 94, 95, 100} 64: excls[90][num=9]={67, 69, 70, 71, 89, 90, 91, 92, 93} 64: excls[91][num=17]={67, 69, 70, 71, 89, 90, 91, 92, 93, 94, 95, 64: 96, 97, 98, 100, 101, 102} 64: excls[92][num=9]={69, 89, 90, 91, 92, 93, 94, 95, 100} 64: excls[93][num=17]={69, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 64: 99, 100, 101, 102, 103, 104} 64: excls[94][num=12]={89, 91, 92, 93, 94, 95, 96, 97, 98, 100, 101, 64: 102} 64: excls[95][num=13]={89, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 64: 101, 102} 64: excls[96][num=9]={91, 93, 94, 95, 96, 97, 98, 99, 100} 64: excls[97][num=9]={91, 93, 94, 95, 96, 97, 98, 99, 100} 64: excls[98][num=9]={91, 93, 94, 95, 96, 97, 98, 99, 100} 64: excls[99][num=6]={93, 95, 96, 97, 98, 99} 64: excls[100][num=17]={89, 91, 92, 93, 94, 95, 96, 97, 98, 100, 101, 64: 102, 103, 104, 105, 106, 115} 64: excls[101][num=9]={91, 93, 94, 95, 100, 101, 102, 103, 104} 64: excls[102][num=17]={91, 93, 94, 95, 100, 101, 102, 103, 104, 105, 64: 106, 107, 108, 109, 115, 116, 117} 64: excls[103][num=9]={93, 100, 101, 102, 103, 104, 105, 106, 115} 64: excls[104][num=19]={93, 100, 101, 102, 103, 104, 105, 106, 107, 64: 108, 109, 110, 111, 112, 115, 116, 117, 118, 119} 64: excls[105][num=12]={100, 102, 103, 104, 105, 106, 107, 108, 109, 64: 115, 116, 117} 64: excls[106][num=17]={100, 102, 103, 104, 105, 106, 107, 108, 109, 64: 110, 111, 112, 113, 114, 115, 116, 117} 64: excls[107][num=11]={102, 104, 105, 106, 107, 108, 109, 110, 111, 64: 112, 115} 64: excls[108][num=11]={102, 104, 105, 106, 107, 108, 109, 110, 111, 64: 112, 115} 64: excls[109][num=13]={102, 104, 105, 106, 107, 108, 109, 110, 111, 64: 112, 113, 114, 115} 64: excls[110][num=10]={104, 106, 107, 108, 109, 110, 111, 112, 113, 64: 114} 64: excls[111][num=10]={104, 106, 107, 108, 109, 110, 111, 112, 113, 64: 114} 64: excls[112][num=10]={104, 106, 107, 108, 109, 110, 111, 112, 113, 64: 114} 64: excls[113][num=7]={106, 109, 110, 111, 112, 113, 114} 64: excls[114][num=7]={106, 109, 110, 111, 112, 113, 114} 64: excls[115][num=17]={100, 102, 103, 104, 105, 106, 107, 108, 109, 64: 115, 116, 117, 118, 119, 120, 121, 134} 64: excls[116][num=9]={102, 104, 105, 106, 115, 116, 117, 118, 119} 64: excls[117][num=17]={102, 104, 105, 106, 115, 116, 117, 118, 119, 64: 120, 121, 122, 123, 124, 134, 135, 136} 64: excls[118][num=9]={104, 115, 116, 117, 118, 119, 120, 121, 134} 64: excls[119][num=19]={104, 115, 116, 117, 118, 119, 120, 121, 122, 64: 123, 124, 125, 126, 130, 134, 135, 136, 137, 138} 64: excls[120][num=12]={115, 117, 118, 119, 120, 121, 122, 123, 124, 64: 134, 135, 136} 64: excls[121][num=21]={115, 117, 118, 119, 120, 121, 122, 123, 124, 64: 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136} 64: excls[122][num=11]={117, 119, 120, 121, 122, 123, 124, 125, 126, 64: 130, 134} 64: excls[123][num=11]={117, 119, 120, 121, 122, 123, 124, 125, 126, 64: 130, 134} 64: excls[124][num=17]={117, 119, 120, 121, 122, 123, 124, 125, 126, 64: 127, 128, 129, 130, 131, 132, 133, 134} 64: excls[125][num=14]={119, 121, 122, 123, 124, 125, 126, 127, 128, 64: 129, 130, 131, 132, 133} 64: excls[126][num=14]={119, 121, 122, 123, 124, 125, 126, 127, 128, 64: 129, 130, 131, 132, 133} 64: excls[127][num=8]={121, 124, 125, 126, 127, 128, 129, 130} 64: excls[128][num=8]={121, 124, 125, 126, 127, 128, 129, 130} 64: excls[129][num=8]={121, 124, 125, 126, 127, 128, 129, 130} 64: excls[130][num=14]={119, 121, 122, 123, 124, 125, 126, 127, 128, 64: 129, 130, 131, 132, 133} 64: excls[131][num=8]={121, 124, 125, 126, 130, 131, 132, 133} 64: excls[132][num=8]={121, 124, 125, 126, 130, 131, 132, 133} 64: excls[133][num=8]={121, 124, 125, 126, 130, 131, 132, 133} 64: excls[134][num=17]={115, 117, 118, 119, 120, 121, 122, 123, 124, 64: 134, 135, 136, 137, 138, 139, 140, 144} 64: excls[135][num=9]={117, 119, 120, 121, 134, 135, 136, 137, 138} 64: excls[136][num=17]={117, 119, 120, 121, 134, 135, 136, 137, 138, 64: 139, 140, 141, 142, 143, 144, 145, 146} 64: excls[137][num=9]={119, 134, 135, 136, 137, 138, 139, 140, 144} 64: excls[138][num=16]={119, 134, 135, 136, 137, 138, 139, 140, 141, 64: 142, 143, 144, 145, 146, 147, 148} 64: excls[139][num=12]={134, 136, 137, 138, 139, 140, 141, 142, 143, 64: 144, 145, 146} 64: excls[140][num=12]={134, 136, 137, 138, 139, 140, 141, 142, 143, 64: 144, 145, 146} 64: excls[141][num=8]={136, 138, 139, 140, 141, 142, 143, 144} 64: excls[142][num=8]={136, 138, 139, 140, 141, 142, 143, 144} 64: excls[143][num=8]={136, 138, 139, 140, 141, 142, 143, 144} 64: excls[144][num=17]={134, 136, 137, 138, 139, 140, 141, 142, 143, 64: 144, 145, 146, 147, 148, 149, 150, 154} 64: excls[145][num=9]={136, 138, 139, 140, 144, 145, 146, 147, 148} 64: excls[146][num=16]={136, 138, 139, 140, 144, 145, 146, 147, 148, 64: 149, 150, 151, 152, 153, 154, 155} 64: excls[147][num=9]={138, 144, 145, 146, 147, 148, 149, 150, 154} 64: excls[148][num=13]={138, 144, 145, 146, 147, 148, 149, 150, 151, 64: 152, 153, 154, 155} 64: excls[149][num=11]={144, 146, 147, 148, 149, 150, 151, 152, 153, 64: 154, 155} 64: excls[150][num=11]={144, 146, 147, 148, 149, 150, 151, 152, 153, 64: 154, 155} 64: excls[151][num=8]={146, 148, 149, 150, 151, 152, 153, 154} 64: excls[152][num=8]={146, 148, 149, 150, 151, 152, 153, 154} 64: excls[153][num=8]={146, 148, 149, 150, 151, 152, 153, 154} 64: excls[154][num=11]={144, 146, 147, 148, 149, 150, 151, 152, 153, 64: 154, 155} 64: excls[155][num=6]={146, 148, 149, 150, 154, 155} 64: Bond: 64: nr: 468 64: iatoms: 64: 0 type=100 (BONDS) 0 1 64: 1 type=100 (BONDS) 0 2 64: 2 type=100 (BONDS) 0 3 64: 3 type=101 (BONDS) 0 4 64: 4 type=102 (BONDS) 4 5 64: 5 type=103 (BONDS) 4 6 64: 6 type=104 (BONDS) 4 22 64: 7 type=102 (BONDS) 6 7 64: 8 type=102 (BONDS) 6 8 64: 9 type=103 (BONDS) 6 9 64: 10 type=102 (BONDS) 9 10 64: 11 type=102 (BONDS) 9 11 64: 12 type=103 (BONDS) 9 12 64: 13 type=102 (BONDS) 12 13 64: 14 type=102 (BONDS) 12 14 64: 15 type=103 (BONDS) 12 15 64: 16 type=102 (BONDS) 15 16 64: 17 type=102 (BONDS) 15 17 64: 18 type=101 (BONDS) 15 18 64: 19 type=100 (BONDS) 18 19 64: 20 type=100 (BONDS) 18 20 64: 21 type=100 (BONDS) 18 21 64: 22 type=105 (BONDS) 22 23 64: 23 type=106 (BONDS) 22 24 64: 24 type=100 (BONDS) 24 25 64: 25 type=107 (BONDS) 24 26 64: 26 type=102 (BONDS) 26 27 64: 27 type=103 (BONDS) 26 28 64: 28 type=104 (BONDS) 26 38 64: 29 type=102 (BONDS) 28 29 64: 30 type=103 (BONDS) 28 30 64: 31 type=103 (BONDS) 28 34 64: 32 type=102 (BONDS) 30 31 64: 33 type=102 (BONDS) 30 32 64: 34 type=102 (BONDS) 30 33 64: 35 type=102 (BONDS) 34 35 64: 36 type=102 (BONDS) 34 36 64: 37 type=102 (BONDS) 34 37 64: 38 type=105 (BONDS) 38 39 64: 39 type=106 (BONDS) 38 40 64: 40 type=100 (BONDS) 40 41 64: 41 type=107 (BONDS) 40 42 64: 42 type=102 (BONDS) 42 43 64: 43 type=103 (BONDS) 42 44 64: 44 type=104 (BONDS) 42 58 64: 45 type=102 (BONDS) 44 45 64: 46 type=102 (BONDS) 44 46 64: 47 type=108 (BONDS) 44 47 64: 48 type=109 (BONDS) 47 48 64: 49 type=109 (BONDS) 47 50 64: 50 type=110 (BONDS) 48 49 64: 51 type=109 (BONDS) 48 52 64: 52 type=110 (BONDS) 50 51 64: 53 type=109 (BONDS) 50 54 64: 54 type=110 (BONDS) 52 53 64: 55 type=109 (BONDS) 52 56 64: 56 type=110 (BONDS) 54 55 64: 57 type=109 (BONDS) 54 56 64: 58 type=110 (BONDS) 56 57 64: 59 type=105 (BONDS) 58 59 64: 60 type=106 (BONDS) 58 60 64: 61 type=100 (BONDS) 60 61 64: 62 type=107 (BONDS) 60 62 64: 63 type=102 (BONDS) 62 63 64: 64 type=102 (BONDS) 62 64 64: 65 type=104 (BONDS) 62 65 64: 66 type=105 (BONDS) 65 66 64: 67 type=106 (BONDS) 65 67 64: 68 type=100 (BONDS) 67 68 64: 69 type=107 (BONDS) 67 69 64: 70 type=102 (BONDS) 69 70 64: 71 type=103 (BONDS) 69 71 64: 72 type=104 (BONDS) 69 89 64: 73 type=102 (BONDS) 71 72 64: 74 type=102 (BONDS) 71 73 64: 75 type=103 (BONDS) 71 74 64: 76 type=102 (BONDS) 74 75 64: 77 type=102 (BONDS) 74 76 64: 78 type=103 (BONDS) 74 77 64: 79 type=102 (BONDS) 77 78 64: 80 type=102 (BONDS) 77 79 64: 81 type=111 (BONDS) 77 80 64: 82 type=100 (BONDS) 80 81 64: 83 type=112 (BONDS) 80 82 64: 84 type=112 (BONDS) 82 83 64: 85 type=112 (BONDS) 82 86 64: 86 type=100 (BONDS) 83 84 64: 87 type=100 (BONDS) 83 85 64: 88 type=100 (BONDS) 86 87 64: 89 type=100 (BONDS) 86 88 64: 90 type=105 (BONDS) 89 90 64: 91 type=106 (BONDS) 89 91 64: 92 type=100 (BONDS) 91 92 64: 93 type=107 (BONDS) 91 93 64: 94 type=102 (BONDS) 93 94 64: 95 type=103 (BONDS) 93 95 64: 96 type=104 (BONDS) 93 100 64: 97 type=102 (BONDS) 95 96 64: 98 type=102 (BONDS) 95 97 64: 99 type=113 (BONDS) 95 98 64: 100 type=114 (BONDS) 98 99 64: 101 type=105 (BONDS) 100 101 64: 102 type=106 (BONDS) 100 102 64: 103 type=100 (BONDS) 102 103 64: 104 type=107 (BONDS) 102 104 64: 105 type=102 (BONDS) 104 105 64: 106 type=103 (BONDS) 104 106 64: 107 type=104 (BONDS) 104 115 64: 108 type=102 (BONDS) 106 107 64: 109 type=102 (BONDS) 106 108 64: 110 type=103 (BONDS) 106 109 64: 111 type=102 (BONDS) 109 110 64: 112 type=102 (BONDS) 109 111 64: 113 type=104 (BONDS) 109 112 64: 114 type=115 (BONDS) 112 113 64: 115 type=115 (BONDS) 112 114 64: 116 type=105 (BONDS) 115 116 64: 117 type=106 (BONDS) 115 117 64: 118 type=100 (BONDS) 117 118 64: 119 type=107 (BONDS) 117 119 64: 120 type=102 (BONDS) 119 120 64: 121 type=103 (BONDS) 119 121 64: 122 type=104 (BONDS) 119 134 64: 123 type=102 (BONDS) 121 122 64: 124 type=102 (BONDS) 121 123 64: 125 type=103 (BONDS) 121 124 64: 126 type=102 (BONDS) 124 125 64: 127 type=103 (BONDS) 124 126 64: 128 type=103 (BONDS) 124 130 64: 129 type=102 (BONDS) 126 127 64: 130 type=102 (BONDS) 126 128 64: 131 type=102 (BONDS) 126 129 64: 132 type=102 (BONDS) 130 131 64: 133 type=102 (BONDS) 130 132 64: 134 type=102 (BONDS) 130 133 64: 135 type=105 (BONDS) 134 135 64: 136 type=106 (BONDS) 134 136 64: 137 type=100 (BONDS) 136 137 64: 138 type=107 (BONDS) 136 138 64: 139 type=102 (BONDS) 138 139 64: 140 type=103 (BONDS) 138 140 64: 141 type=104 (BONDS) 138 144 64: 142 type=102 (BONDS) 140 141 64: 143 type=102 (BONDS) 140 142 64: 144 type=102 (BONDS) 140 143 64: 145 type=105 (BONDS) 144 145 64: 146 type=106 (BONDS) 144 146 64: 147 type=100 (BONDS) 146 147 64: 148 type=107 (BONDS) 146 148 64: 149 type=102 (BONDS) 148 149 64: 150 type=103 (BONDS) 148 150 64: 151 type=104 (BONDS) 148 154 64: 152 type=102 (BONDS) 150 151 64: 153 type=102 (BONDS) 150 152 64: 154 type=102 (BONDS) 150 153 64: 155 type=105 (BONDS) 154 155 64: G96Bond: 64: nr: 0 64: Morse: 64: nr: 0 64: Cubic Bonds: 64: nr: 0 64: Connect Bonds: 64: nr: 0 64: Harmonic Pot.: 64: nr: 0 64: FENE Bonds: 64: nr: 0 64: Tab. Bonds: 64: nr: 0 64: Tab. Bonds NC: 64: nr: 0 64: Restraint Pot.: 64: nr: 0 64: Angle: 64: nr: 1124 64: iatoms: 64: 0 type=116 (ANGLES) 1 0 2 64: 1 type=116 (ANGLES) 1 0 3 64: 2 type=116 (ANGLES) 1 0 4 64: 3 type=116 (ANGLES) 2 0 3 64: 4 type=116 (ANGLES) 2 0 4 64: 5 type=116 (ANGLES) 3 0 4 64: 6 type=116 (ANGLES) 0 4 5 64: 7 type=117 (ANGLES) 0 4 6 64: 8 type=117 (ANGLES) 0 4 22 64: 9 type=118 (ANGLES) 5 4 6 64: 10 type=116 (ANGLES) 5 4 22 64: 11 type=119 (ANGLES) 6 4 22 64: 12 type=118 (ANGLES) 4 6 7 64: 13 type=118 (ANGLES) 4 6 8 64: 14 type=120 (ANGLES) 4 6 9 64: 15 type=121 (ANGLES) 7 6 8 64: 16 type=118 (ANGLES) 7 6 9 64: 17 type=118 (ANGLES) 8 6 9 64: 18 type=118 (ANGLES) 6 9 10 64: 19 type=118 (ANGLES) 6 9 11 64: 20 type=120 (ANGLES) 6 9 12 64: 21 type=121 (ANGLES) 10 9 11 64: 22 type=118 (ANGLES) 10 9 12 64: 23 type=118 (ANGLES) 11 9 12 64: 24 type=118 (ANGLES) 9 12 13 64: 25 type=118 (ANGLES) 9 12 14 64: 26 type=120 (ANGLES) 9 12 15 64: 27 type=121 (ANGLES) 13 12 14 64: 28 type=118 (ANGLES) 13 12 15 64: 29 type=118 (ANGLES) 14 12 15 64: 30 type=118 (ANGLES) 12 15 16 64: 31 type=118 (ANGLES) 12 15 17 64: 32 type=117 (ANGLES) 12 15 18 64: 33 type=121 (ANGLES) 16 15 17 64: 34 type=116 (ANGLES) 16 15 18 64: 35 type=116 (ANGLES) 17 15 18 64: 36 type=116 (ANGLES) 15 18 19 64: 37 type=116 (ANGLES) 15 18 20 64: 38 type=116 (ANGLES) 15 18 21 64: 39 type=116 (ANGLES) 19 18 20 64: 40 type=116 (ANGLES) 19 18 21 64: 41 type=116 (ANGLES) 20 18 21 64: 42 type=122 (ANGLES) 4 22 23 64: 43 type=123 (ANGLES) 4 22 24 64: 44 type=124 (ANGLES) 23 22 24 64: 45 type=125 (ANGLES) 22 24 25 64: 46 type=126 (ANGLES) 22 24 26 64: 47 type=127 (ANGLES) 25 24 26 64: 48 type=116 (ANGLES) 24 26 27 64: 49 type=128 (ANGLES) 24 26 28 64: 50 type=129 (ANGLES) 24 26 38 64: 51 type=118 (ANGLES) 27 26 28 64: 52 type=116 (ANGLES) 27 26 38 64: 53 type=119 (ANGLES) 28 26 38 64: 54 type=118 (ANGLES) 26 28 29 64: 55 type=120 (ANGLES) 26 28 30 64: 56 type=120 (ANGLES) 26 28 34 64: 57 type=118 (ANGLES) 29 28 30 64: 58 type=118 (ANGLES) 29 28 34 64: 59 type=120 (ANGLES) 30 28 34 64: 60 type=118 (ANGLES) 28 30 31 64: 61 type=118 (ANGLES) 28 30 32 64: 62 type=118 (ANGLES) 28 30 33 64: 63 type=121 (ANGLES) 31 30 32 64: 64 type=121 (ANGLES) 31 30 33 64: 65 type=121 (ANGLES) 32 30 33 64: 66 type=118 (ANGLES) 28 34 35 64: 67 type=118 (ANGLES) 28 34 36 64: 68 type=118 (ANGLES) 28 34 37 64: 69 type=121 (ANGLES) 35 34 36 64: 70 type=121 (ANGLES) 35 34 37 64: 71 type=121 (ANGLES) 36 34 37 64: 72 type=122 (ANGLES) 26 38 39 64: 73 type=123 (ANGLES) 26 38 40 64: 74 type=124 (ANGLES) 39 38 40 64: 75 type=125 (ANGLES) 38 40 41 64: 76 type=126 (ANGLES) 38 40 42 64: 77 type=127 (ANGLES) 41 40 42 64: 78 type=116 (ANGLES) 40 42 43 64: 79 type=128 (ANGLES) 40 42 44 64: 80 type=129 (ANGLES) 40 42 58 64: 81 type=118 (ANGLES) 43 42 44 64: 82 type=116 (ANGLES) 43 42 58 64: 83 type=119 (ANGLES) 44 42 58 64: 84 type=118 (ANGLES) 42 44 45 64: 85 type=118 (ANGLES) 42 44 46 64: 86 type=130 (ANGLES) 42 44 47 64: 87 type=121 (ANGLES) 45 44 46 64: 88 type=116 (ANGLES) 45 44 47 64: 89 type=116 (ANGLES) 46 44 47 64: 90 type=131 (ANGLES) 44 47 48 64: 91 type=131 (ANGLES) 44 47 50 64: 92 type=132 (ANGLES) 48 47 50 64: 93 type=133 (ANGLES) 47 48 49 64: 94 type=132 (ANGLES) 47 48 52 64: 95 type=133 (ANGLES) 49 48 52 64: 96 type=133 (ANGLES) 47 50 51 64: 97 type=132 (ANGLES) 47 50 54 64: 98 type=133 (ANGLES) 51 50 54 64: 99 type=133 (ANGLES) 48 52 53 64: 100 type=132 (ANGLES) 48 52 56 64: 101 type=133 (ANGLES) 53 52 56 64: 102 type=133 (ANGLES) 50 54 55 64: 103 type=132 (ANGLES) 50 54 56 64: 104 type=133 (ANGLES) 55 54 56 64: 105 type=132 (ANGLES) 52 56 54 64: 106 type=133 (ANGLES) 52 56 57 64: 107 type=133 (ANGLES) 54 56 57 64: 108 type=122 (ANGLES) 42 58 59 64: 109 type=123 (ANGLES) 42 58 60 64: 110 type=124 (ANGLES) 59 58 60 64: 111 type=125 (ANGLES) 58 60 61 64: 112 type=126 (ANGLES) 58 60 62 64: 113 type=127 (ANGLES) 61 60 62 64: 114 type=116 (ANGLES) 60 62 63 64: 115 type=116 (ANGLES) 60 62 64 64: 116 type=129 (ANGLES) 60 62 65 64: 117 type=121 (ANGLES) 63 62 64 64: 118 type=116 (ANGLES) 63 62 65 64: 119 type=116 (ANGLES) 64 62 65 64: 120 type=122 (ANGLES) 62 65 66 64: 121 type=123 (ANGLES) 62 65 67 64: 122 type=124 (ANGLES) 66 65 67 64: 123 type=125 (ANGLES) 65 67 68 64: 124 type=126 (ANGLES) 65 67 69 64: 125 type=127 (ANGLES) 68 67 69 64: 126 type=116 (ANGLES) 67 69 70 64: 127 type=128 (ANGLES) 67 69 71 64: 128 type=129 (ANGLES) 67 69 89 64: 129 type=118 (ANGLES) 70 69 71 64: 130 type=116 (ANGLES) 70 69 89 64: 131 type=119 (ANGLES) 71 69 89 64: 132 type=118 (ANGLES) 69 71 72 64: 133 type=118 (ANGLES) 69 71 73 64: 134 type=120 (ANGLES) 69 71 74 64: 135 type=121 (ANGLES) 72 71 73 64: 136 type=118 (ANGLES) 72 71 74 64: 137 type=118 (ANGLES) 73 71 74 64: 138 type=118 (ANGLES) 71 74 75 64: 139 type=118 (ANGLES) 71 74 76 64: 140 type=120 (ANGLES) 71 74 77 64: 141 type=121 (ANGLES) 75 74 76 64: 142 type=118 (ANGLES) 75 74 77 64: 143 type=118 (ANGLES) 76 74 77 64: 144 type=118 (ANGLES) 74 77 78 64: 145 type=118 (ANGLES) 74 77 79 64: 146 type=117 (ANGLES) 74 77 80 64: 147 type=121 (ANGLES) 78 77 79 64: 148 type=116 (ANGLES) 78 77 80 64: 149 type=116 (ANGLES) 79 77 80 64: 150 type=134 (ANGLES) 77 80 81 64: 151 type=135 (ANGLES) 77 80 82 64: 152 type=133 (ANGLES) 81 80 82 64: 153 type=131 (ANGLES) 80 82 83 64: 154 type=131 (ANGLES) 80 82 86 64: 155 type=131 (ANGLES) 83 82 86 64: 156 type=133 (ANGLES) 82 83 84 64: 157 type=133 (ANGLES) 82 83 85 64: 158 type=133 (ANGLES) 84 83 85 64: 159 type=133 (ANGLES) 82 86 87 64: 160 type=133 (ANGLES) 82 86 88 64: 161 type=133 (ANGLES) 87 86 88 64: 162 type=122 (ANGLES) 69 89 90 64: 163 type=123 (ANGLES) 69 89 91 64: 164 type=124 (ANGLES) 90 89 91 64: 165 type=125 (ANGLES) 89 91 92 64: 166 type=126 (ANGLES) 89 91 93 64: 167 type=127 (ANGLES) 92 91 93 64: 168 type=116 (ANGLES) 91 93 94 64: 169 type=128 (ANGLES) 91 93 95 64: 170 type=129 (ANGLES) 91 93 100 64: 171 type=118 (ANGLES) 94 93 95 64: 172 type=116 (ANGLES) 94 93 100 64: 173 type=119 (ANGLES) 95 93 100 64: 174 type=118 (ANGLES) 93 95 96 64: 175 type=118 (ANGLES) 93 95 97 64: 176 type=136 (ANGLES) 93 95 98 64: 177 type=121 (ANGLES) 96 95 97 64: 178 type=116 (ANGLES) 96 95 98 64: 179 type=116 (ANGLES) 97 95 98 64: 180 type=137 (ANGLES) 95 98 99 64: 181 type=122 (ANGLES) 93 100 101 64: 182 type=123 (ANGLES) 93 100 102 64: 183 type=124 (ANGLES) 101 100 102 64: 184 type=125 (ANGLES) 100 102 103 64: 185 type=126 (ANGLES) 100 102 104 64: 186 type=127 (ANGLES) 103 102 104 64: 187 type=116 (ANGLES) 102 104 105 64: 188 type=128 (ANGLES) 102 104 106 64: 189 type=129 (ANGLES) 102 104 115 64: 190 type=118 (ANGLES) 105 104 106 64: 191 type=116 (ANGLES) 105 104 115 64: 192 type=119 (ANGLES) 106 104 115 64: 193 type=118 (ANGLES) 104 106 107 64: 194 type=118 (ANGLES) 104 106 108 64: 195 type=120 (ANGLES) 104 106 109 64: 196 type=121 (ANGLES) 107 106 108 64: 197 type=118 (ANGLES) 107 106 109 64: 198 type=118 (ANGLES) 108 106 109 64: 199 type=118 (ANGLES) 106 109 110 64: 200 type=118 (ANGLES) 106 109 111 64: 201 type=119 (ANGLES) 106 109 112 64: 202 type=121 (ANGLES) 110 109 111 64: 203 type=116 (ANGLES) 110 109 112 64: 204 type=116 (ANGLES) 111 109 112 64: 205 type=138 (ANGLES) 109 112 113 64: 206 type=138 (ANGLES) 109 112 114 64: 207 type=139 (ANGLES) 113 112 114 64: 208 type=122 (ANGLES) 104 115 116 64: 209 type=123 (ANGLES) 104 115 117 64: 210 type=124 (ANGLES) 116 115 117 64: 211 type=125 (ANGLES) 115 117 118 64: 212 type=126 (ANGLES) 115 117 119 64: 213 type=127 (ANGLES) 118 117 119 64: 214 type=116 (ANGLES) 117 119 120 64: 215 type=128 (ANGLES) 117 119 121 64: 216 type=129 (ANGLES) 117 119 134 64: 217 type=118 (ANGLES) 120 119 121 64: 218 type=116 (ANGLES) 120 119 134 64: 219 type=119 (ANGLES) 121 119 134 64: 220 type=118 (ANGLES) 119 121 122 64: 221 type=118 (ANGLES) 119 121 123 64: 222 type=120 (ANGLES) 119 121 124 64: 223 type=121 (ANGLES) 122 121 123 64: 224 type=118 (ANGLES) 122 121 124 64: 225 type=118 (ANGLES) 123 121 124 64: 226 type=118 (ANGLES) 121 124 125 64: 227 type=120 (ANGLES) 121 124 126 64: 228 type=120 (ANGLES) 121 124 130 64: 229 type=118 (ANGLES) 125 124 126 64: 230 type=118 (ANGLES) 125 124 130 64: 231 type=120 (ANGLES) 126 124 130 64: 232 type=118 (ANGLES) 124 126 127 64: 233 type=118 (ANGLES) 124 126 128 64: 234 type=118 (ANGLES) 124 126 129 64: 235 type=121 (ANGLES) 127 126 128 64: 236 type=121 (ANGLES) 127 126 129 64: 237 type=121 (ANGLES) 128 126 129 64: 238 type=118 (ANGLES) 124 130 131 64: 239 type=118 (ANGLES) 124 130 132 64: 240 type=118 (ANGLES) 124 130 133 64: 241 type=121 (ANGLES) 131 130 132 64: 242 type=121 (ANGLES) 131 130 133 64: 243 type=121 (ANGLES) 132 130 133 64: 244 type=122 (ANGLES) 119 134 135 64: 245 type=123 (ANGLES) 119 134 136 64: 246 type=124 (ANGLES) 135 134 136 64: 247 type=125 (ANGLES) 134 136 137 64: 248 type=126 (ANGLES) 134 136 138 64: 249 type=127 (ANGLES) 137 136 138 64: 250 type=116 (ANGLES) 136 138 139 64: 251 type=128 (ANGLES) 136 138 140 64: 252 type=129 (ANGLES) 136 138 144 64: 253 type=118 (ANGLES) 139 138 140 64: 254 type=116 (ANGLES) 139 138 144 64: 255 type=119 (ANGLES) 140 138 144 64: 256 type=118 (ANGLES) 138 140 141 64: 257 type=118 (ANGLES) 138 140 142 64: 258 type=118 (ANGLES) 138 140 143 64: 259 type=121 (ANGLES) 141 140 142 64: 260 type=121 (ANGLES) 141 140 143 64: 261 type=121 (ANGLES) 142 140 143 64: 262 type=122 (ANGLES) 138 144 145 64: 263 type=123 (ANGLES) 138 144 146 64: 264 type=124 (ANGLES) 145 144 146 64: 265 type=125 (ANGLES) 144 146 147 64: 266 type=126 (ANGLES) 144 146 148 64: 267 type=127 (ANGLES) 147 146 148 64: 268 type=116 (ANGLES) 146 148 149 64: 269 type=128 (ANGLES) 146 148 150 64: 270 type=129 (ANGLES) 146 148 154 64: 271 type=118 (ANGLES) 149 148 150 64: 272 type=116 (ANGLES) 149 148 154 64: 273 type=119 (ANGLES) 150 148 154 64: 274 type=118 (ANGLES) 148 150 151 64: 275 type=118 (ANGLES) 148 150 152 64: 276 type=118 (ANGLES) 148 150 153 64: 277 type=121 (ANGLES) 151 150 152 64: 278 type=121 (ANGLES) 151 150 153 64: 279 type=121 (ANGLES) 152 150 153 64: 280 type=122 (ANGLES) 148 154 155 64: G96Angle: 64: nr: 0 64: Restr. Angles: 64: nr: 0 64: Lin. Angle: 64: nr: 0 64: Bond-Cross: 64: nr: 0 64: BA-Cross: 64: nr: 0 64: U-B: 64: nr: 0 64: Quartic Angles: 64: nr: 0 64: Tab. Angles: 64: nr: 0 64: Proper Dih.: 64: nr: 145 64: iatoms: 64: 0 type=140 (PDIHS) 4 24 22 23 64: 1 type=141 (PDIHS) 22 26 24 25 64: 2 type=140 (PDIHS) 26 40 38 39 64: 3 type=141 (PDIHS) 38 42 40 41 64: 4 type=140 (PDIHS) 42 60 58 59 64: 5 type=142 (PDIHS) 44 47 50 48 64: 6 type=142 (PDIHS) 47 52 48 49 64: 7 type=142 (PDIHS) 47 54 50 51 64: 8 type=142 (PDIHS) 48 56 52 53 64: 9 type=142 (PDIHS) 50 56 54 55 64: 10 type=142 (PDIHS) 52 54 56 57 64: 11 type=141 (PDIHS) 58 62 60 61 64: 12 type=140 (PDIHS) 62 67 65 66 64: 13 type=141 (PDIHS) 65 69 67 68 64: 14 type=140 (PDIHS) 69 91 89 90 64: 15 type=141 (PDIHS) 77 82 80 81 64: 16 type=140 (PDIHS) 80 83 82 86 64: 17 type=141 (PDIHS) 82 84 83 85 64: 18 type=141 (PDIHS) 82 87 86 88 64: 19 type=141 (PDIHS) 89 93 91 92 64: 20 type=140 (PDIHS) 93 102 100 101 64: 21 type=141 (PDIHS) 100 104 102 103 64: 22 type=140 (PDIHS) 104 117 115 116 64: 23 type=140 (PDIHS) 109 113 112 114 64: 24 type=141 (PDIHS) 115 119 117 118 64: 25 type=140 (PDIHS) 119 136 134 135 64: 26 type=141 (PDIHS) 134 138 136 137 64: 27 type=140 (PDIHS) 138 146 144 145 64: 28 type=141 (PDIHS) 144 148 146 147 64: Ryckaert-Bell.: 64: nr: 1565 64: iatoms: 64: 0 type=143 (RBDIHS) 1 0 4 5 64: 1 type=144 (RBDIHS) 1 0 4 6 64: 2 type=144 (RBDIHS) 1 0 4 22 64: 3 type=143 (RBDIHS) 2 0 4 5 64: 4 type=144 (RBDIHS) 2 0 4 6 64: 5 type=144 (RBDIHS) 2 0 4 22 64: 6 type=143 (RBDIHS) 3 0 4 5 64: 7 type=144 (RBDIHS) 3 0 4 6 64: 8 type=144 (RBDIHS) 3 0 4 22 64: 9 type=145 (RBDIHS) 0 4 6 9 64: 10 type=146 (RBDIHS) 22 4 6 9 64: 11 type=147 (RBDIHS) 0 4 6 7 64: 12 type=147 (RBDIHS) 0 4 6 8 64: 13 type=148 (RBDIHS) 5 4 6 7 64: 14 type=148 (RBDIHS) 5 4 6 8 64: 15 type=148 (RBDIHS) 5 4 6 9 64: 16 type=149 (RBDIHS) 22 4 6 7 64: 17 type=149 (RBDIHS) 22 4 6 8 64: 18 type=150 (RBDIHS) 0 4 22 24 64: 19 type=151 (RBDIHS) 6 4 22 24 64: 20 type=148 (RBDIHS) 4 6 9 10 64: 21 type=148 (RBDIHS) 4 6 9 11 64: 22 type=152 (RBDIHS) 4 6 9 12 64: 23 type=148 (RBDIHS) 7 6 9 10 64: 24 type=148 (RBDIHS) 7 6 9 11 64: 25 type=148 (RBDIHS) 7 6 9 12 64: 26 type=148 (RBDIHS) 8 6 9 10 64: 27 type=148 (RBDIHS) 8 6 9 11 64: 28 type=148 (RBDIHS) 8 6 9 12 64: 29 type=148 (RBDIHS) 6 9 12 13 64: 30 type=148 (RBDIHS) 6 9 12 14 64: 31 type=152 (RBDIHS) 6 9 12 15 64: 32 type=148 (RBDIHS) 10 9 12 13 64: 33 type=148 (RBDIHS) 10 9 12 14 64: 34 type=148 (RBDIHS) 10 9 12 15 64: 35 type=148 (RBDIHS) 11 9 12 13 64: 36 type=148 (RBDIHS) 11 9 12 14 64: 37 type=148 (RBDIHS) 11 9 12 15 64: 38 type=148 (RBDIHS) 9 12 15 16 64: 39 type=148 (RBDIHS) 9 12 15 17 64: 40 type=153 (RBDIHS) 9 12 15 18 64: 41 type=148 (RBDIHS) 13 12 15 16 64: 42 type=148 (RBDIHS) 13 12 15 17 64: 43 type=154 (RBDIHS) 13 12 15 18 64: 44 type=148 (RBDIHS) 14 12 15 16 64: 45 type=148 (RBDIHS) 14 12 15 17 64: 46 type=154 (RBDIHS) 14 12 15 18 64: 47 type=144 (RBDIHS) 12 15 18 19 64: 48 type=144 (RBDIHS) 12 15 18 20 64: 49 type=144 (RBDIHS) 12 15 18 21 64: 50 type=143 (RBDIHS) 16 15 18 19 64: 51 type=143 (RBDIHS) 16 15 18 20 64: 52 type=143 (RBDIHS) 16 15 18 21 64: 53 type=143 (RBDIHS) 17 15 18 19 64: 54 type=143 (RBDIHS) 17 15 18 20 64: 55 type=143 (RBDIHS) 17 15 18 21 64: 56 type=155 (RBDIHS) 4 22 24 25 64: 57 type=156 (RBDIHS) 4 22 24 26 64: 58 type=155 (RBDIHS) 23 22 24 25 64: 59 type=157 (RBDIHS) 23 22 24 26 64: 60 type=158 (RBDIHS) 22 24 26 28 64: 61 type=159 (RBDIHS) 22 24 26 38 64: 62 type=160 (RBDIHS) 24 26 28 30 64: 63 type=160 (RBDIHS) 24 26 28 34 64: 64 type=161 (RBDIHS) 38 26 28 30 64: 65 type=161 (RBDIHS) 38 26 28 34 64: 66 type=147 (RBDIHS) 24 26 28 29 64: 67 type=148 (RBDIHS) 27 26 28 29 64: 68 type=148 (RBDIHS) 27 26 28 30 64: 69 type=148 (RBDIHS) 27 26 28 34 64: 70 type=149 (RBDIHS) 38 26 28 29 64: 71 type=150 (RBDIHS) 24 26 38 40 64: 72 type=151 (RBDIHS) 28 26 38 40 64: 73 type=148 (RBDIHS) 26 28 30 31 64: 74 type=148 (RBDIHS) 26 28 30 32 64: 75 type=148 (RBDIHS) 26 28 30 33 64: 76 type=148 (RBDIHS) 29 28 30 31 64: 77 type=148 (RBDIHS) 29 28 30 32 64: 78 type=148 (RBDIHS) 29 28 30 33 64: 79 type=148 (RBDIHS) 34 28 30 31 64: 80 type=148 (RBDIHS) 34 28 30 32 64: 81 type=148 (RBDIHS) 34 28 30 33 64: 82 type=148 (RBDIHS) 26 28 34 35 64: 83 type=148 (RBDIHS) 26 28 34 36 64: 84 type=148 (RBDIHS) 26 28 34 37 64: 85 type=148 (RBDIHS) 29 28 34 35 64: 86 type=148 (RBDIHS) 29 28 34 36 64: 87 type=148 (RBDIHS) 29 28 34 37 64: 88 type=148 (RBDIHS) 30 28 34 35 64: 89 type=148 (RBDIHS) 30 28 34 36 64: 90 type=148 (RBDIHS) 30 28 34 37 64: 91 type=155 (RBDIHS) 26 38 40 41 64: 92 type=156 (RBDIHS) 26 38 40 42 64: 93 type=155 (RBDIHS) 39 38 40 41 64: 94 type=157 (RBDIHS) 39 38 40 42 64: 95 type=158 (RBDIHS) 38 40 42 44 64: 96 type=159 (RBDIHS) 38 40 42 58 64: 97 type=147 (RBDIHS) 40 42 44 45 64: 98 type=147 (RBDIHS) 40 42 44 46 64: 99 type=162 (RBDIHS) 40 42 44 47 64: 100 type=148 (RBDIHS) 43 42 44 45 64: 101 type=148 (RBDIHS) 43 42 44 46 64: 102 type=163 (RBDIHS) 43 42 44 47 64: 103 type=149 (RBDIHS) 58 42 44 45 64: 104 type=149 (RBDIHS) 58 42 44 46 64: 105 type=164 (RBDIHS) 58 42 44 47 64: 106 type=150 (RBDIHS) 40 42 58 60 64: 107 type=151 (RBDIHS) 44 42 58 60 64: 108 type=165 (RBDIHS) 44 47 48 49 64: 109 type=165 (RBDIHS) 44 47 48 52 64: 110 type=165 (RBDIHS) 50 47 48 49 64: 111 type=165 (RBDIHS) 50 47 48 52 64: 112 type=165 (RBDIHS) 44 47 50 51 64: 113 type=165 (RBDIHS) 44 47 50 54 64: 114 type=165 (RBDIHS) 48 47 50 51 64: 115 type=165 (RBDIHS) 48 47 50 54 64: 116 type=165 (RBDIHS) 47 48 52 53 64: 117 type=165 (RBDIHS) 47 48 52 56 64: 118 type=165 (RBDIHS) 49 48 52 53 64: 119 type=165 (RBDIHS) 49 48 52 56 64: 120 type=165 (RBDIHS) 47 50 54 55 64: 121 type=165 (RBDIHS) 47 50 54 56 64: 122 type=165 (RBDIHS) 51 50 54 55 64: 123 type=165 (RBDIHS) 51 50 54 56 64: 124 type=165 (RBDIHS) 48 52 56 54 64: 125 type=165 (RBDIHS) 48 52 56 57 64: 126 type=165 (RBDIHS) 53 52 56 54 64: 127 type=165 (RBDIHS) 53 52 56 57 64: 128 type=165 (RBDIHS) 50 54 56 52 64: 129 type=165 (RBDIHS) 50 54 56 57 64: 130 type=165 (RBDIHS) 55 54 56 52 64: 131 type=165 (RBDIHS) 55 54 56 57 64: 132 type=155 (RBDIHS) 42 58 60 61 64: 133 type=156 (RBDIHS) 42 58 60 62 64: 134 type=155 (RBDIHS) 59 58 60 61 64: 135 type=157 (RBDIHS) 59 58 60 62 64: 136 type=159 (RBDIHS) 58 60 62 65 64: 137 type=150 (RBDIHS) 60 62 65 67 64: 138 type=155 (RBDIHS) 62 65 67 68 64: 139 type=156 (RBDIHS) 62 65 67 69 64: 140 type=155 (RBDIHS) 66 65 67 68 64: 141 type=157 (RBDIHS) 66 65 67 69 64: 142 type=158 (RBDIHS) 65 67 69 71 64: 143 type=159 (RBDIHS) 65 67 69 89 64: 144 type=166 (RBDIHS) 67 69 71 74 64: 145 type=167 (RBDIHS) 89 69 71 74 64: 146 type=147 (RBDIHS) 67 69 71 72 64: 147 type=147 (RBDIHS) 67 69 71 73 64: 148 type=148 (RBDIHS) 70 69 71 72 64: 149 type=148 (RBDIHS) 70 69 71 73 64: 150 type=148 (RBDIHS) 70 69 71 74 64: 151 type=149 (RBDIHS) 89 69 71 72 64: 152 type=149 (RBDIHS) 89 69 71 73 64: 153 type=150 (RBDIHS) 67 69 89 91 64: 154 type=151 (RBDIHS) 71 69 89 91 64: 155 type=148 (RBDIHS) 69 71 74 75 64: 156 type=148 (RBDIHS) 69 71 74 76 64: 157 type=152 (RBDIHS) 69 71 74 77 64: 158 type=148 (RBDIHS) 72 71 74 75 64: 159 type=148 (RBDIHS) 72 71 74 76 64: 160 type=148 (RBDIHS) 72 71 74 77 64: 161 type=148 (RBDIHS) 73 71 74 75 64: 162 type=148 (RBDIHS) 73 71 74 76 64: 163 type=148 (RBDIHS) 73 71 74 77 64: 164 type=148 (RBDIHS) 71 74 77 78 64: 165 type=148 (RBDIHS) 71 74 77 79 64: 166 type=153 (RBDIHS) 71 74 77 80 64: 167 type=148 (RBDIHS) 75 74 77 78 64: 168 type=148 (RBDIHS) 75 74 77 79 64: 169 type=168 (RBDIHS) 75 74 77 80 64: 170 type=148 (RBDIHS) 76 74 77 78 64: 171 type=148 (RBDIHS) 76 74 77 79 64: 172 type=168 (RBDIHS) 76 74 77 80 64: 173 type=169 (RBDIHS) 74 77 80 81 64: 174 type=170 (RBDIHS) 74 77 80 82 64: 175 type=171 (RBDIHS) 78 77 80 82 64: 176 type=171 (RBDIHS) 79 77 80 82 64: 177 type=172 (RBDIHS) 77 80 82 83 64: 178 type=172 (RBDIHS) 77 80 82 86 64: 179 type=173 (RBDIHS) 81 80 82 83 64: 180 type=173 (RBDIHS) 81 80 82 86 64: 181 type=173 (RBDIHS) 80 82 83 84 64: 182 type=173 (RBDIHS) 80 82 83 85 64: 183 type=173 (RBDIHS) 86 82 83 84 64: 184 type=173 (RBDIHS) 86 82 83 85 64: 185 type=173 (RBDIHS) 80 82 86 87 64: 186 type=173 (RBDIHS) 80 82 86 88 64: 187 type=173 (RBDIHS) 83 82 86 87 64: 188 type=173 (RBDIHS) 83 82 86 88 64: 189 type=155 (RBDIHS) 69 89 91 92 64: 190 type=156 (RBDIHS) 69 89 91 93 64: 191 type=155 (RBDIHS) 90 89 91 92 64: 192 type=157 (RBDIHS) 90 89 91 93 64: 193 type=158 (RBDIHS) 89 91 93 95 64: 194 type=159 (RBDIHS) 89 91 93 100 64: 195 type=174 (RBDIHS) 91 93 95 98 64: 196 type=175 (RBDIHS) 100 93 95 98 64: 197 type=147 (RBDIHS) 91 93 95 96 64: 198 type=147 (RBDIHS) 91 93 95 97 64: 199 type=148 (RBDIHS) 94 93 95 96 64: 200 type=148 (RBDIHS) 94 93 95 97 64: 201 type=176 (RBDIHS) 94 93 95 98 64: 202 type=149 (RBDIHS) 100 93 95 96 64: 203 type=149 (RBDIHS) 100 93 95 97 64: 204 type=150 (RBDIHS) 91 93 100 102 64: 205 type=151 (RBDIHS) 95 93 100 102 64: 206 type=177 (RBDIHS) 93 95 98 99 64: 207 type=178 (RBDIHS) 96 95 98 99 64: 208 type=178 (RBDIHS) 97 95 98 99 64: 209 type=155 (RBDIHS) 93 100 102 103 64: 210 type=156 (RBDIHS) 93 100 102 104 64: 211 type=155 (RBDIHS) 101 100 102 103 64: 212 type=157 (RBDIHS) 101 100 102 104 64: 213 type=158 (RBDIHS) 100 102 104 106 64: 214 type=159 (RBDIHS) 100 102 104 115 64: 215 type=179 (RBDIHS) 102 104 106 109 64: 216 type=180 (RBDIHS) 115 104 106 109 64: 217 type=147 (RBDIHS) 102 104 106 107 64: 218 type=147 (RBDIHS) 102 104 106 108 64: 219 type=148 (RBDIHS) 105 104 106 107 64: 220 type=148 (RBDIHS) 105 104 106 108 64: 221 type=148 (RBDIHS) 105 104 106 109 64: 222 type=149 (RBDIHS) 115 104 106 107 64: 223 type=149 (RBDIHS) 115 104 106 108 64: 224 type=150 (RBDIHS) 102 104 115 117 64: 225 type=151 (RBDIHS) 106 104 115 117 64: 226 type=148 (RBDIHS) 104 106 109 110 64: 227 type=148 (RBDIHS) 104 106 109 111 64: 228 type=181 (RBDIHS) 104 106 109 112 64: 229 type=148 (RBDIHS) 107 106 109 110 64: 230 type=148 (RBDIHS) 107 106 109 111 64: 231 type=182 (RBDIHS) 107 106 109 112 64: 232 type=148 (RBDIHS) 108 106 109 110 64: 233 type=148 (RBDIHS) 108 106 109 111 64: 234 type=182 (RBDIHS) 108 106 109 112 64: 235 type=183 (RBDIHS) 106 109 112 113 64: 236 type=183 (RBDIHS) 106 109 112 114 64: 237 type=155 (RBDIHS) 104 115 117 118 64: 238 type=156 (RBDIHS) 104 115 117 119 64: 239 type=155 (RBDIHS) 116 115 117 118 64: 240 type=157 (RBDIHS) 116 115 117 119 64: 241 type=158 (RBDIHS) 115 117 119 121 64: 242 type=159 (RBDIHS) 115 117 119 134 64: 243 type=184 (RBDIHS) 117 119 121 124 64: 244 type=185 (RBDIHS) 134 119 121 124 64: 245 type=147 (RBDIHS) 117 119 121 122 64: 246 type=147 (RBDIHS) 117 119 121 123 64: 247 type=148 (RBDIHS) 120 119 121 122 64: 248 type=148 (RBDIHS) 120 119 121 123 64: 249 type=148 (RBDIHS) 120 119 121 124 64: 250 type=149 (RBDIHS) 134 119 121 122 64: 251 type=149 (RBDIHS) 134 119 121 123 64: 252 type=150 (RBDIHS) 117 119 134 136 64: 253 type=151 (RBDIHS) 121 119 134 136 64: 254 type=148 (RBDIHS) 119 121 124 125 64: 255 type=152 (RBDIHS) 119 121 124 126 64: 256 type=152 (RBDIHS) 119 121 124 130 64: 257 type=148 (RBDIHS) 122 121 124 125 64: 258 type=148 (RBDIHS) 122 121 124 126 64: 259 type=148 (RBDIHS) 122 121 124 130 64: 260 type=148 (RBDIHS) 123 121 124 125 64: 261 type=148 (RBDIHS) 123 121 124 126 64: 262 type=148 (RBDIHS) 123 121 124 130 64: 263 type=148 (RBDIHS) 121 124 126 127 64: 264 type=148 (RBDIHS) 121 124 126 128 64: 265 type=148 (RBDIHS) 121 124 126 129 64: 266 type=148 (RBDIHS) 125 124 126 127 64: 267 type=148 (RBDIHS) 125 124 126 128 64: 268 type=148 (RBDIHS) 125 124 126 129 64: 269 type=148 (RBDIHS) 130 124 126 127 64: 270 type=148 (RBDIHS) 130 124 126 128 64: 271 type=148 (RBDIHS) 130 124 126 129 64: 272 type=148 (RBDIHS) 121 124 130 131 64: 273 type=148 (RBDIHS) 121 124 130 132 64: 274 type=148 (RBDIHS) 121 124 130 133 64: 275 type=148 (RBDIHS) 125 124 130 131 64: 276 type=148 (RBDIHS) 125 124 130 132 64: 277 type=148 (RBDIHS) 125 124 130 133 64: 278 type=148 (RBDIHS) 126 124 130 131 64: 279 type=148 (RBDIHS) 126 124 130 132 64: 280 type=148 (RBDIHS) 126 124 130 133 64: 281 type=155 (RBDIHS) 119 134 136 137 64: 282 type=156 (RBDIHS) 119 134 136 138 64: 283 type=155 (RBDIHS) 135 134 136 137 64: 284 type=157 (RBDIHS) 135 134 136 138 64: 285 type=158 (RBDIHS) 134 136 138 140 64: 286 type=159 (RBDIHS) 134 136 138 144 64: 287 type=147 (RBDIHS) 136 138 140 141 64: 288 type=147 (RBDIHS) 136 138 140 142 64: 289 type=147 (RBDIHS) 136 138 140 143 64: 290 type=148 (RBDIHS) 139 138 140 141 64: 291 type=148 (RBDIHS) 139 138 140 142 64: 292 type=148 (RBDIHS) 139 138 140 143 64: 293 type=149 (RBDIHS) 144 138 140 141 64: 294 type=149 (RBDIHS) 144 138 140 142 64: 295 type=149 (RBDIHS) 144 138 140 143 64: 296 type=150 (RBDIHS) 136 138 144 146 64: 297 type=151 (RBDIHS) 140 138 144 146 64: 298 type=155 (RBDIHS) 138 144 146 147 64: 299 type=156 (RBDIHS) 138 144 146 148 64: 300 type=155 (RBDIHS) 145 144 146 147 64: 301 type=157 (RBDIHS) 145 144 146 148 64: 302 type=158 (RBDIHS) 144 146 148 150 64: 303 type=159 (RBDIHS) 144 146 148 154 64: 304 type=147 (RBDIHS) 146 148 150 151 64: 305 type=147 (RBDIHS) 146 148 150 152 64: 306 type=147 (RBDIHS) 146 148 150 153 64: 307 type=148 (RBDIHS) 149 148 150 151 64: 308 type=148 (RBDIHS) 149 148 150 152 64: 309 type=148 (RBDIHS) 149 148 150 153 64: 310 type=149 (RBDIHS) 154 148 150 151 64: 311 type=149 (RBDIHS) 154 148 150 152 64: 312 type=149 (RBDIHS) 154 148 150 153 64: Restr. Dih.: 64: nr: 0 64: CBT Dih.: 64: nr: 0 64: Fourier Dih.: 64: nr: 0 64: Improper Dih.: 64: nr: 0 64: Per. Imp. Dih.: 64: nr: 0 64: Tab. Dih.: 64: nr: 0 64: CMAP Dih.: 64: nr: 0 64: GB 1-2 Pol.: 64: nr: 0 64: GB 1-3 Pol.: 64: nr: 0 64: GB 1-4 Pol.: 64: nr: 0 64: GB Polariz.: 64: nr: 0 64: Nonpolar Sol.: 64: nr: 0 64: LJ-14: 64: nr: 1197 64: iatoms: 64: 0 type=186 (LJ14) 0 7 64: 1 type=186 (LJ14) 0 8 64: 2 type=187 (LJ14) 0 9 64: 3 type=188 (LJ14) 0 23 64: 4 type=189 (LJ14) 0 24 64: 5 type=190 (LJ14) 1 5 64: 6 type=190 (LJ14) 1 6 64: 7 type=190 (LJ14) 1 22 64: 8 type=190 (LJ14) 2 5 64: 9 type=190 (LJ14) 2 6 64: 10 type=190 (LJ14) 2 22 64: 11 type=190 (LJ14) 3 5 64: 12 type=190 (LJ14) 3 6 64: 13 type=190 (LJ14) 3 22 64: 14 type=191 (LJ14) 4 10 64: 15 type=191 (LJ14) 4 11 64: 16 type=192 (LJ14) 4 12 64: 17 type=190 (LJ14) 4 25 64: 18 type=192 (LJ14) 4 26 64: 19 type=193 (LJ14) 5 7 64: 20 type=193 (LJ14) 5 8 64: 21 type=191 (LJ14) 5 9 64: 22 type=194 (LJ14) 5 23 64: 23 type=186 (LJ14) 5 24 64: 24 type=191 (LJ14) 6 13 64: 25 type=191 (LJ14) 6 14 64: 26 type=192 (LJ14) 6 15 64: 27 type=195 (LJ14) 6 23 64: 28 type=187 (LJ14) 6 24 64: 29 type=193 (LJ14) 7 10 64: 30 type=193 (LJ14) 7 11 64: 31 type=191 (LJ14) 7 12 64: 32 type=196 (LJ14) 7 22 64: 33 type=193 (LJ14) 8 10 64: 34 type=193 (LJ14) 8 11 64: 35 type=191 (LJ14) 8 12 64: 36 type=196 (LJ14) 8 22 64: 37 type=191 (LJ14) 9 16 64: 38 type=191 (LJ14) 9 17 64: 39 type=187 (LJ14) 9 18 64: 40 type=197 (LJ14) 9 22 64: 41 type=193 (LJ14) 10 13 64: 42 type=193 (LJ14) 10 14 64: 43 type=191 (LJ14) 10 15 64: 44 type=193 (LJ14) 11 13 64: 45 type=193 (LJ14) 11 14 64: 46 type=191 (LJ14) 11 15 64: 47 type=190 (LJ14) 12 19 64: 48 type=190 (LJ14) 12 20 64: 49 type=190 (LJ14) 12 21 64: 50 type=193 (LJ14) 13 16 64: 51 type=193 (LJ14) 13 17 64: 52 type=186 (LJ14) 13 18 64: 53 type=193 (LJ14) 14 16 64: 54 type=193 (LJ14) 14 17 64: 55 type=186 (LJ14) 14 18 64: 56 type=190 (LJ14) 16 19 64: 57 type=190 (LJ14) 16 20 64: 58 type=190 (LJ14) 16 21 64: 59 type=190 (LJ14) 17 19 64: 60 type=190 (LJ14) 17 20 64: 61 type=190 (LJ14) 17 21 64: 62 type=196 (LJ14) 22 27 64: 63 type=197 (LJ14) 22 28 64: 64 type=198 (LJ14) 22 38 64: 65 type=190 (LJ14) 23 25 64: 66 type=195 (LJ14) 23 26 64: 67 type=186 (LJ14) 24 29 64: 68 type=187 (LJ14) 24 30 64: 69 type=187 (LJ14) 24 34 64: 70 type=188 (LJ14) 24 39 64: 71 type=189 (LJ14) 24 40 64: 72 type=190 (LJ14) 25 27 64: 73 type=190 (LJ14) 25 28 64: 74 type=190 (LJ14) 25 38 64: 75 type=191 (LJ14) 26 31 64: 76 type=191 (LJ14) 26 32 64: 77 type=191 (LJ14) 26 33 64: 78 type=191 (LJ14) 26 35 64: 79 type=191 (LJ14) 26 36 64: 80 type=191 (LJ14) 26 37 64: 81 type=190 (LJ14) 26 41 64: 82 type=192 (LJ14) 26 42 64: 83 type=193 (LJ14) 27 29 64: 84 type=191 (LJ14) 27 30 64: 85 type=191 (LJ14) 27 34 64: 86 type=194 (LJ14) 27 39 64: 87 type=186 (LJ14) 27 40 64: 88 type=195 (LJ14) 28 39 64: 89 type=187 (LJ14) 28 40 64: 90 type=193 (LJ14) 29 31 64: 91 type=193 (LJ14) 29 32 64: 92 type=193 (LJ14) 29 33 64: 93 type=193 (LJ14) 29 35 64: 94 type=193 (LJ14) 29 36 64: 95 type=193 (LJ14) 29 37 64: 96 type=196 (LJ14) 29 38 64: 97 type=191 (LJ14) 30 35 64: 98 type=191 (LJ14) 30 36 64: 99 type=191 (LJ14) 30 37 64: 100 type=197 (LJ14) 30 38 64: 101 type=191 (LJ14) 31 34 64: 102 type=191 (LJ14) 32 34 64: 103 type=191 (LJ14) 33 34 64: 104 type=197 (LJ14) 34 38 64: 105 type=196 (LJ14) 38 43 64: 106 type=197 (LJ14) 38 44 64: 107 type=198 (LJ14) 38 58 64: 108 type=190 (LJ14) 39 41 64: 109 type=195 (LJ14) 39 42 64: 110 type=186 (LJ14) 40 45 64: 111 type=186 (LJ14) 40 46 64: 112 type=199 (LJ14) 40 47 64: 113 type=188 (LJ14) 40 59 64: 114 type=189 (LJ14) 40 60 64: 115 type=190 (LJ14) 41 43 64: 116 type=190 (LJ14) 41 44 64: 117 type=190 (LJ14) 41 58 64: 118 type=200 (LJ14) 42 48 64: 119 type=200 (LJ14) 42 50 64: 120 type=190 (LJ14) 42 61 64: 121 type=192 (LJ14) 42 62 64: 122 type=193 (LJ14) 43 45 64: 123 type=193 (LJ14) 43 46 64: 124 type=201 (LJ14) 43 47 64: 125 type=194 (LJ14) 43 59 64: 126 type=186 (LJ14) 43 60 64: 127 type=202 (LJ14) 44 49 64: 128 type=202 (LJ14) 44 51 64: 129 type=200 (LJ14) 44 52 64: 130 type=200 (LJ14) 44 54 64: 131 type=195 (LJ14) 44 59 64: 132 type=187 (LJ14) 44 60 64: 133 type=201 (LJ14) 45 48 64: 134 type=201 (LJ14) 45 50 64: 135 type=196 (LJ14) 45 58 64: 136 type=201 (LJ14) 46 48 64: 137 type=201 (LJ14) 46 50 64: 138 type=196 (LJ14) 46 58 64: 139 type=203 (LJ14) 47 53 64: 140 type=203 (LJ14) 47 55 64: 141 type=204 (LJ14) 47 56 64: 142 type=205 (LJ14) 47 58 64: 143 type=203 (LJ14) 48 51 64: 144 type=204 (LJ14) 48 54 64: 145 type=203 (LJ14) 48 57 64: 146 type=203 (LJ14) 49 50 64: 147 type=206 (LJ14) 49 53 64: 148 type=203 (LJ14) 49 56 64: 149 type=204 (LJ14) 50 52 64: 150 type=203 (LJ14) 50 57 64: 151 type=206 (LJ14) 51 55 64: 152 type=203 (LJ14) 51 56 64: 153 type=203 (LJ14) 52 55 64: 154 type=203 (LJ14) 53 54 64: 155 type=206 (LJ14) 53 57 64: 156 type=206 (LJ14) 55 57 64: 157 type=196 (LJ14) 58 63 64: 158 type=196 (LJ14) 58 64 64: 159 type=198 (LJ14) 58 65 64: 160 type=190 (LJ14) 59 61 64: 161 type=195 (LJ14) 59 62 64: 162 type=188 (LJ14) 60 66 64: 163 type=189 (LJ14) 60 67 64: 164 type=190 (LJ14) 61 63 64: 165 type=190 (LJ14) 61 64 64: 166 type=190 (LJ14) 61 65 64: 167 type=190 (LJ14) 62 68 64: 168 type=192 (LJ14) 62 69 64: 169 type=194 (LJ14) 63 66 64: 170 type=186 (LJ14) 63 67 64: 171 type=194 (LJ14) 64 66 64: 172 type=186 (LJ14) 64 67 64: 173 type=196 (LJ14) 65 70 64: 174 type=197 (LJ14) 65 71 64: 175 type=198 (LJ14) 65 89 64: 176 type=190 (LJ14) 66 68 64: 177 type=195 (LJ14) 66 69 64: 178 type=186 (LJ14) 67 72 64: 179 type=186 (LJ14) 67 73 64: 180 type=187 (LJ14) 67 74 64: 181 type=188 (LJ14) 67 90 64: 182 type=189 (LJ14) 67 91 64: 183 type=190 (LJ14) 68 70 64: 184 type=190 (LJ14) 68 71 64: 185 type=190 (LJ14) 68 89 64: 186 type=191 (LJ14) 69 75 64: 187 type=191 (LJ14) 69 76 64: 188 type=192 (LJ14) 69 77 64: 189 type=190 (LJ14) 69 92 64: 190 type=192 (LJ14) 69 93 64: 191 type=193 (LJ14) 70 72 64: 192 type=193 (LJ14) 70 73 64: 193 type=191 (LJ14) 70 74 64: 194 type=194 (LJ14) 70 90 64: 195 type=186 (LJ14) 70 91 64: 196 type=191 (LJ14) 71 78 64: 197 type=191 (LJ14) 71 79 64: 198 type=187 (LJ14) 71 80 64: 199 type=195 (LJ14) 71 90 64: 200 type=187 (LJ14) 71 91 64: 201 type=193 (LJ14) 72 75 64: 202 type=193 (LJ14) 72 76 64: 203 type=191 (LJ14) 72 77 64: 204 type=196 (LJ14) 72 89 64: 205 type=193 (LJ14) 73 75 64: 206 type=193 (LJ14) 73 76 64: 207 type=191 (LJ14) 73 77 64: 208 type=196 (LJ14) 73 89 64: 209 type=190 (LJ14) 74 81 64: 210 type=207 (LJ14) 74 82 64: 211 type=197 (LJ14) 74 89 64: 212 type=193 (LJ14) 75 78 64: 213 type=193 (LJ14) 75 79 64: 214 type=186 (LJ14) 75 80 64: 215 type=193 (LJ14) 76 78 64: 216 type=193 (LJ14) 76 79 64: 217 type=186 (LJ14) 76 80 64: 218 type=187 (LJ14) 77 83 64: 219 type=187 (LJ14) 77 86 64: 220 type=190 (LJ14) 78 81 64: 221 type=208 (LJ14) 78 82 64: 222 type=190 (LJ14) 79 81 64: 223 type=208 (LJ14) 79 82 64: 224 type=190 (LJ14) 80 84 64: 225 type=190 (LJ14) 80 85 64: 226 type=190 (LJ14) 80 87 64: 227 type=190 (LJ14) 80 88 64: 228 type=190 (LJ14) 81 83 64: 229 type=190 (LJ14) 81 86 64: 230 type=190 (LJ14) 83 87 64: 231 type=190 (LJ14) 83 88 64: 232 type=190 (LJ14) 84 86 64: 233 type=190 (LJ14) 85 86 64: 234 type=196 (LJ14) 89 94 64: 235 type=197 (LJ14) 89 95 64: 236 type=198 (LJ14) 89 100 64: 237 type=190 (LJ14) 90 92 64: 238 type=195 (LJ14) 90 93 64: 239 type=186 (LJ14) 91 96 64: 240 type=186 (LJ14) 91 97 64: 241 type=209 (LJ14) 91 98 64: 242 type=188 (LJ14) 91 101 64: 243 type=189 (LJ14) 91 102 64: 244 type=190 (LJ14) 92 94 64: 245 type=190 (LJ14) 92 95 64: 246 type=190 (LJ14) 92 100 64: 247 type=190 (LJ14) 93 99 64: 248 type=190 (LJ14) 93 103 64: 249 type=192 (LJ14) 93 104 64: 250 type=193 (LJ14) 94 96 64: 251 type=193 (LJ14) 94 97 64: 252 type=210 (LJ14) 94 98 64: 253 type=194 (LJ14) 94 101 64: 254 type=186 (LJ14) 94 102 64: 255 type=195 (LJ14) 95 101 64: 256 type=187 (LJ14) 95 102 64: 257 type=190 (LJ14) 96 99 64: 258 type=196 (LJ14) 96 100 64: 259 type=190 (LJ14) 97 99 64: 260 type=196 (LJ14) 97 100 64: 261 type=211 (LJ14) 98 100 64: 262 type=196 (LJ14) 100 105 64: 263 type=197 (LJ14) 100 106 64: 264 type=198 (LJ14) 100 115 64: 265 type=190 (LJ14) 101 103 64: 266 type=195 (LJ14) 101 104 64: 267 type=186 (LJ14) 102 107 64: 268 type=186 (LJ14) 102 108 64: 269 type=187 (LJ14) 102 109 64: 270 type=188 (LJ14) 102 116 64: 271 type=189 (LJ14) 102 117 64: 272 type=190 (LJ14) 103 105 64: 273 type=190 (LJ14) 103 106 64: 274 type=190 (LJ14) 103 115 64: 275 type=191 (LJ14) 104 110 64: 276 type=191 (LJ14) 104 111 64: 277 type=197 (LJ14) 104 112 64: 278 type=190 (LJ14) 104 118 64: 279 type=192 (LJ14) 104 119 64: 280 type=193 (LJ14) 105 107 64: 281 type=193 (LJ14) 105 108 64: 282 type=191 (LJ14) 105 109 64: 283 type=194 (LJ14) 105 116 64: 284 type=186 (LJ14) 105 117 64: 285 type=195 (LJ14) 106 113 64: 286 type=195 (LJ14) 106 114 64: 287 type=195 (LJ14) 106 116 64: 288 type=187 (LJ14) 106 117 64: 289 type=193 (LJ14) 107 110 64: 290 type=193 (LJ14) 107 111 64: 291 type=196 (LJ14) 107 112 64: 292 type=196 (LJ14) 107 115 64: 293 type=193 (LJ14) 108 110 64: 294 type=193 (LJ14) 108 111 64: 295 type=196 (LJ14) 108 112 64: 296 type=196 (LJ14) 108 115 64: 297 type=197 (LJ14) 109 115 64: 298 type=194 (LJ14) 110 113 64: 299 type=194 (LJ14) 110 114 64: 300 type=194 (LJ14) 111 113 64: 301 type=194 (LJ14) 111 114 64: 302 type=196 (LJ14) 115 120 64: 303 type=197 (LJ14) 115 121 64: 304 type=198 (LJ14) 115 134 64: 305 type=190 (LJ14) 116 118 64: 306 type=195 (LJ14) 116 119 64: 307 type=186 (LJ14) 117 122 64: 308 type=186 (LJ14) 117 123 64: 309 type=187 (LJ14) 117 124 64: 310 type=188 (LJ14) 117 135 64: 311 type=189 (LJ14) 117 136 64: 312 type=190 (LJ14) 118 120 64: 313 type=190 (LJ14) 118 121 64: 314 type=190 (LJ14) 118 134 64: 315 type=191 (LJ14) 119 125 64: 316 type=192 (LJ14) 119 126 64: 317 type=192 (LJ14) 119 130 64: 318 type=190 (LJ14) 119 137 64: 319 type=192 (LJ14) 119 138 64: 320 type=193 (LJ14) 120 122 64: 321 type=193 (LJ14) 120 123 64: 322 type=191 (LJ14) 120 124 64: 323 type=194 (LJ14) 120 135 64: 324 type=186 (LJ14) 120 136 64: 325 type=191 (LJ14) 121 127 64: 326 type=191 (LJ14) 121 128 64: 327 type=191 (LJ14) 121 129 64: 328 type=191 (LJ14) 121 131 64: 329 type=191 (LJ14) 121 132 64: 330 type=191 (LJ14) 121 133 64: 331 type=195 (LJ14) 121 135 64: 332 type=187 (LJ14) 121 136 64: 333 type=193 (LJ14) 122 125 64: 334 type=191 (LJ14) 122 126 64: 335 type=191 (LJ14) 122 130 64: 336 type=196 (LJ14) 122 134 64: 337 type=193 (LJ14) 123 125 64: 338 type=191 (LJ14) 123 126 64: 339 type=191 (LJ14) 123 130 64: 340 type=196 (LJ14) 123 134 64: 341 type=197 (LJ14) 124 134 64: 342 type=193 (LJ14) 125 127 64: 343 type=193 (LJ14) 125 128 64: 344 type=193 (LJ14) 125 129 64: 345 type=193 (LJ14) 125 131 64: 346 type=193 (LJ14) 125 132 64: 347 type=193 (LJ14) 125 133 64: 348 type=191 (LJ14) 126 131 64: 349 type=191 (LJ14) 126 132 64: 350 type=191 (LJ14) 126 133 64: 351 type=191 (LJ14) 127 130 64: 352 type=191 (LJ14) 128 130 64: 353 type=191 (LJ14) 129 130 64: 354 type=196 (LJ14) 134 139 64: 355 type=197 (LJ14) 134 140 64: 356 type=198 (LJ14) 134 144 64: 357 type=190 (LJ14) 135 137 64: 358 type=195 (LJ14) 135 138 64: 359 type=186 (LJ14) 136 141 64: 360 type=186 (LJ14) 136 142 64: 361 type=186 (LJ14) 136 143 64: 362 type=188 (LJ14) 136 145 64: 363 type=189 (LJ14) 136 146 64: 364 type=190 (LJ14) 137 139 64: 365 type=190 (LJ14) 137 140 64: 366 type=190 (LJ14) 137 144 64: 367 type=190 (LJ14) 138 147 64: 368 type=192 (LJ14) 138 148 64: 369 type=193 (LJ14) 139 141 64: 370 type=193 (LJ14) 139 142 64: 371 type=193 (LJ14) 139 143 64: 372 type=194 (LJ14) 139 145 64: 373 type=186 (LJ14) 139 146 64: 374 type=195 (LJ14) 140 145 64: 375 type=187 (LJ14) 140 146 64: 376 type=196 (LJ14) 141 144 64: 377 type=196 (LJ14) 142 144 64: 378 type=196 (LJ14) 143 144 64: 379 type=196 (LJ14) 144 149 64: 380 type=197 (LJ14) 144 150 64: 381 type=198 (LJ14) 144 154 64: 382 type=190 (LJ14) 145 147 64: 383 type=195 (LJ14) 145 148 64: 384 type=186 (LJ14) 146 151 64: 385 type=186 (LJ14) 146 152 64: 386 type=186 (LJ14) 146 153 64: 387 type=188 (LJ14) 146 155 64: 388 type=190 (LJ14) 147 149 64: 389 type=190 (LJ14) 147 150 64: 390 type=190 (LJ14) 147 154 64: 391 type=193 (LJ14) 149 151 64: 392 type=193 (LJ14) 149 152 64: 393 type=193 (LJ14) 149 153 64: 394 type=194 (LJ14) 149 155 64: 395 type=195 (LJ14) 150 155 64: 396 type=196 (LJ14) 151 154 64: 397 type=196 (LJ14) 152 154 64: 398 type=196 (LJ14) 153 154 64: Coulomb-14: 64: nr: 0 64: LJC-14 q: 64: nr: 0 64: LJC Pairs NB: 64: nr: 0 64: LJ (SR): 64: nr: 0 64: Buck.ham (SR): 64: nr: 0 64: LJ: 64: nr: 0 64: B.ham: 64: nr: 0 64: Disper. corr.: 64: nr: 0 64: Coulomb (SR): 64: nr: 0 64: Coul: 64: nr: 0 64: RF excl.: 64: nr: 0 64: Coul. recip.: 64: nr: 0 64: LJ recip.: 64: nr: 0 64: DPD: 64: nr: 0 64: Polarization: 64: nr: 0 64: Water Pol.: 64: nr: 0 64: Thole Pol.: 64: nr: 0 64: Anharm. Pol.: 64: nr: 0 64: Position Rest.: 64: nr: 0 64: Flat-b. P-R.: 64: nr: 0 64: Dis. Rest.: 64: nr: 0 64: D.R.Viol. (nm): 64: nr: 0 64: Orient. Rest.: 64: nr: 0 64: Ori. R. RMSD: 64: nr: 0 64: Angle Rest.: 64: nr: 0 64: Angle Rest. Z: 64: nr: 0 64: Dih. Rest.: 64: nr: 0 64: Dih. Rest. Vi.: 64: nr: 0 64: Constraint: 64: nr: 0 64: Constr. No Co.: 64: nr: 0 64: Settle: 64: nr: 0 64: Virtual site 1: 64: nr: 0 64: Virtual site 2: 64: nr: 0 64: Virt. site 2fd: 64: nr: 0 64: Virtual site 3: 64: nr: 0 64: Virt. site 3fd: 64: nr: 0 64: Vir. site 3fad: 64: nr: 0 64: Vir. site 3out: 64: nr: 0 64: Virt. site 4fd: 64: nr: 0 64: Vir. site 4fdn: 64: nr: 0 64: Virtual site N: 64: nr: 0 64: COM Pull En.: 64: nr: 0 64: Dens. fitting: 64: nr: 0 64: Quantum En.: 64: nr: 0 64: NN Potential: 64: nr: 0 64: Potential: 64: nr: 0 64: Kinetic En.: 64: nr: 0 64: Total Energy: 64: nr: 0 64: Conserved En.: 64: nr: 0 64: Temperature: 64: nr: 0 64: Vir. Temp.: 64: nr: 0 64: Pres. DC: 64: nr: 0 64: Pressure: 64: nr: 0 64: dH/dl constr.: 64: nr: 0 64: dVremain/dl: 64: nr: 0 64: dEkin/dl: 64: nr: 0 64: dVcoul/dl: 64: nr: 0 64: dVvdw/dl: 64: nr: 0 64: dVbonded/dl: 64: nr: 0 64: dVrestraint/dl: 64: nr: 0 64: dVtemp/dl: 64: nr: 0 64: grp[T-Coupling ] nr=1, name=[ rest] 64: grp[Energy Mon. ] nr=1, name=[ rest] 64: grp[Acc. not used] nr=1, name=[ rest] 64: grp[Freeze ] nr=1, name=[ rest] 64: grp[User1 ] nr=1, name=[ rest] 64: grp[User2 ] nr=1, name=[ rest] 64: grp[VCM ] nr=1, name=[ rest] 64: grp[Compressed X] nr=1, name=[ rest] 64: grp[Or. Res. Fit] nr=1, name=[ rest] 64: grp[QMMM ] nr=1, name=[ rest] 64: grpname (11): 64: grpname[0]={name="System"} 64: grpname[1]={name="Protein"} 64: grpname[2]={name="Protein-H"} 64: grpname[3]={name="C-alpha"} 64: grpname[4]={name="Backbone"} 64: grpname[5]={name="MainChain"} 64: grpname[6]={name="MainChain+Cb"} 64: grpname[7]={name="MainChain+H"} 64: grpname[8]={name="SideChain"} 64: grpname[9]={name="SideChain-H"} 64: grpname[10]={name="rest"} 64: groups T-Cou Energ Acc. Freez User1 User2 VCM Compr Or. R QMMM 64: allocated 0 0 0 0 0 0 0 0 0 0 64: groupnr[ *] = 0 0 0 0 0 0 0 0 0 0 64: box (3x3): 64: box[ 0]={ 5.90620e+00, 0.00000e+00, 0.00000e+00} 64: box[ 1]={ 0.00000e+00, 6.84510e+00, 0.00000e+00} 64: box[ 2]={ 0.00000e+00, 0.00000e+00, 3.05170e+00} 64: box_rel (3x3): 64: box_rel[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: box_rel[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: box_rel[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: boxv (3x3): 64: boxv[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: boxv[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: boxv[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: pres_prev (3x3): 64: pres_prev[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: pres_prev[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: pres_prev[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: svir_prev (3x3): 64: svir_prev[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: svir_prev[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: svir_prev[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: fvir_prev (3x3): 64: fvir_prev[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: fvir_prev[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: fvir_prev[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: nosehoover_xi: not available 64: x (156x3): 64: x[ 0]={ 3.53600e+00, 2.23400e+00, -1.19800e+00} 64: x[ 1]={ 3.61200e+00, 2.28800e+00, -1.23600e+00} 64: x[ 2]={ 3.47000e+00, 2.21400e+00, -1.27000e+00} 64: x[ 3]={ 3.49200e+00, 2.28600e+00, -1.12500e+00} 64: x[ 4]={ 3.58900e+00, 2.10700e+00, -1.14300e+00} 64: x[ 5]={ 3.63300e+00, 2.05500e+00, -1.21600e+00} 64: x[ 6]={ 3.68700e+00, 2.14400e+00, -1.03100e+00} 64: x[ 7]={ 3.76300e+00, 2.19500e+00, -1.07000e+00} 64: x[ 8]={ 3.63900e+00, 2.20100e+00, -9.64000e-01} 64: x[ 9]={ 3.74500e+00, 2.02500e+00, -9.56000e-01} 64: x[ 10]={ 3.67600e+00, 1.98900e+00, -8.94000e-01} 64: x[ 11]={ 3.77000e+00, 1.95400e+00, -1.02300e+00} 64: x[ 12]={ 3.86900e+00, 2.06500e+00, -8.77000e-01} 64: x[ 13]={ 3.94500e+00, 2.08300e+00, -9.40000e-01} 64: x[ 14]={ 3.84900e+00, 2.14700e+00, -8.24000e-01} 64: x[ 15]={ 3.90600e+00, 1.95100e+00, -7.84000e-01} 64: x[ 16]={ 3.84100e+00, 1.94600e+00, -7.08000e-01} 64: x[ 17]={ 3.90600e+00, 1.86400e+00, -8.33000e-01} 64: x[ 18]={ 4.04200e+00, 1.97700e+00, -7.30000e-01} 64: x[ 19]={ 4.06900e+00, 1.90300e+00, -6.68000e-01} 64: x[ 20]={ 4.10800e+00, 1.98200e+00, -8.06000e-01} 64: x[ 21]={ 4.04200e+00, 2.06400e+00, -6.80000e-01} 64: x[ 22]={ 3.47400e+00, 2.02600e+00, -1.08400e+00} 64: x[ 23]={ 3.39500e+00, 2.08100e+00, -1.00800e+00} 64: x[ 24]={ 3.47400e+00, 1.89600e+00, -1.10400e+00} 64: x[ 25]={ 3.53600e+00, 1.86000e+00, -1.17400e+00} 64: x[ 26]={ 3.39000e+00, 1.80000e+00, -1.03300e+00} 64: x[ 27]={ 3.31700e+00, 1.85200e+00, -9.90000e-01} 64: x[ 28]={ 3.31400e+00, 1.70300e+00, -1.12300e+00} 64: x[ 29]={ 3.38600e+00, 1.65200e+00, -1.17000e+00} 64: x[ 30]={ 3.22500e+00, 1.60800e+00, -1.04300e+00} 64: x[ 31]={ 3.17700e+00, 1.54700e+00, -1.10600e+00} 64: x[ 32]={ 3.28200e+00, 1.55500e+00, -9.81000e-01} 64: x[ 33]={ 3.15800e+00, 1.66100e+00, -9.91000e-01} 64: x[ 34]={ 3.22900e+00, 1.77100e+00, -1.22900e+00} 64: x[ 35]={ 3.18300e+00, 1.70200e+00, -1.28400e+00} 64: x[ 36]={ 3.16200e+00, 1.83000e+00, -1.18500e+00} 64: x[ 37]={ 3.28800e+00, 1.82700e+00, -1.28800e+00} 64: x[ 38]={ 3.48000e+00, 1.73100e+00, -9.29000e-01} 64: x[ 39]={ 3.57600e+00, 1.66100e+00, -9.66000e-01} 64: x[ 40]={ 3.44900e+00, 1.75500e+00, -8.04000e-01} 64: x[ 41]={ 3.37500e+00, 1.81900e+00, -7.84000e-01} 64: x[ 42]={ 3.51900e+00, 1.69000e+00, -6.92000e-01} 64: x[ 43]={ 3.61500e+00, 1.69700e+00, -7.17000e-01} 64: x[ 44]={ 3.49700e+00, 1.76300e+00, -5.59000e-01} 64: x[ 45]={ 3.40500e+00, 1.80200e+00, -5.58000e-01} 64: x[ 46]={ 3.50600e+00, 1.69800e+00, -4.84000e-01} 64: x[ 47]={ 3.59400e+00, 1.87400e+00, -5.38000e-01} 64: x[ 48]={ 3.56700e+00, 2.00500e+00, -5.80000e-01} 64: x[ 49]={ 3.48100e+00, 2.02500e+00, -6.27000e-01} 64: x[ 50]={ 3.70000e+00, 1.85600e+00, -4.47000e-01} 64: x[ 51]={ 3.71300e+00, 1.76600e+00, -4.05000e-01} 64: x[ 52]={ 3.65800e+00, 2.10800e+00, -5.57000e-01} 64: x[ 53]={ 3.64800e+00, 2.19500e+00, -6.04000e-01} 64: x[ 54]={ 3.78700e+00, 1.95900e+00, -4.16000e-01} 64: x[ 55]={ 3.86600e+00, 1.94200e+00, -3.57000e-01} 64: x[ 56]={ 3.76400e+00, 2.08700e+00, -4.67000e-01} 64: x[ 57]={ 3.82200e+00, 2.16400e+00, -4.39000e-01} 64: x[ 58]={ 3.47400e+00, 1.54400e+00, -6.77000e-01} 64: x[ 59]={ 3.35200e+00, 1.51600e+00, -6.86000e-01} 64: x[ 60]={ 3.57200e+00, 1.46400e+00, -6.33000e-01} 64: x[ 61]={ 3.66700e+00, 1.49500e+00, -6.32000e-01} 64: x[ 62]={ 3.53700e+00, 1.32800e+00, -5.87000e-01} 64: x[ 63]={ 3.46200e+00, 1.29200e+00, -6.43000e-01} 64: x[ 64]={ 3.61600e+00, 1.26800e+00, -5.94000e-01} 64: x[ 65]={ 3.49200e+00, 1.34200e+00, -4.42000e-01} 64: x[ 66]={ 3.53000e+00, 1.44000e+00, -3.78000e-01} 64: x[ 67]={ 3.40500e+00, 1.25400e+00, -3.97000e-01} 64: x[ 68]={ 3.37100e+00, 1.18400e+00, -4.60000e-01} 64: x[ 69]={ 3.35600e+00, 1.25400e+00, -2.59000e-01} 64: x[ 70]={ 3.29800e+00, 1.33400e+00, -2.52000e-01} 64: x[ 71]={ 3.27600e+00, 1.12600e+00, -2.33000e-01} 64: x[ 72]={ 3.20000e+00, 1.12200e+00, -2.97000e-01} 64: x[ 73]={ 3.33600e+00, 1.04700e+00, -2.47000e-01} 64: x[ 74]={ 3.22100e+00, 1.12000e+00, -9.20000e-02} 64: x[ 75]={ 3.29700e+00, 1.11700e+00, -2.70000e-02} 64: x[ 76]={ 3.16500e+00, 1.20100e+00, -7.50000e-02} 64: x[ 77]={ 3.13800e+00, 1.00000e+00, -7.20000e-02} 64: x[ 78]={ 3.10400e+00, 9.99000e-01, 2.20000e-02} 64: x[ 79]={ 3.06000e+00, 1.00500e+00, -1.35000e-01} 64: x[ 80]={ 3.20600e+00, 8.75000e-01, -9.60000e-02} 64: x[ 81]={ 3.20200e+00, 8.40000e-01, -1.89000e-01} 64: x[ 82]={ 3.27300e+00, 8.01000e-01, -1.00000e-02} 64: x[ 83]={ 3.28400e+00, 8.33000e-01, 1.19000e-01} 64: x[ 84]={ 3.23900e+00, 9.16000e-01, 1.53000e-01} 64: x[ 85]={ 3.33600e+00, 7.75000e-01, 1.81000e-01} 64: x[ 86]={ 3.32500e+00, 6.84000e-01, -5.30000e-02} 64: x[ 87]={ 3.31100e+00, 6.55000e-01, -1.47000e-01} 64: x[ 88]={ 3.37600e+00, 6.26000e-01, 1.00000e-02} 64: x[ 89]={ 3.46700e+00, 1.27300e+00, -1.56000e-01} 64: x[ 90]={ 3.46700e+00, 1.36500e+00, -7.00000e-02} 64: x[ 91]={ 3.56700e+00, 1.18500e+00, -1.61000e-01} 64: x[ 92]={ 3.56700e+00, 1.11600e+00, -2.33000e-01} 64: x[ 93]={ 3.67800e+00, 1.18700e+00, -6.50000e-02} 64: x[ 94]={ 3.63100e+00, 1.20200e+00, 2.20000e-02} 64: x[ 95]={ 3.74900e+00, 1.05300e+00, -6.20000e-02} 64: x[ 96]={ 3.77000e+00, 1.03400e+00, -1.58000e-01} 64: x[ 97]={ 3.83400e+00, 1.07200e+00, -1.30000e-02} 64: x[ 98]={ 3.65400e+00, 9.20000e-01, 1.40000e-02} 64: x[ 99]={ 3.70750e+00, 8.35500e-01, 1.20000e-02} 64: x[ 100]={ 3.77500e+00, 1.30500e+00, -7.80000e-02} 64: x[ 101]={ 3.81500e+00, 1.36100e+00, 2.60000e-02} 64: x[ 102]={ 3.78600e+00, 1.34800e+00, -2.02000e-01} 64: x[ 103]={ 3.74000e+00, 1.30000e+00, -2.76000e-01} 64: x[ 104]={ 3.86800e+00, 1.46900e+00, -2.31000e-01} 64: x[ 105]={ 3.96000e+00, 1.45500e+00, -1.93000e-01} 64: x[ 106]={ 3.87800e+00, 1.48500e+00, -3.82000e-01} 64: x[ 107]={ 3.92300e+00, 1.40200e+00, -4.17000e-01} 64: x[ 108]={ 3.78500e+00, 1.48900e+00, -4.17000e-01} 64: x[ 109]={ 3.95400e+00, 1.60500e+00, -4.38000e-01} 64: x[ 110]={ 3.91300e+00, 1.68700e+00, -3.99000e-01} 64: x[ 111]={ 4.04900e+00, 1.59800e+00, -4.07000e-01} 64: x[ 112]={ 3.95800e+00, 1.62400e+00, -5.87000e-01} 64: x[ 113]={ 3.86700e+00, 1.56400e+00, -6.49000e-01} 64: x[ 114]={ 4.04200e+00, 1.69500e+00, -6.38000e-01} 64: x[ 115]={ 3.80500e+00, 1.59300e+00, -1.66000e-01} 64: x[ 116]={ 3.87400e+00, 1.67300e+00, -1.01000e-01} 64: x[ 117]={ 3.67400e+00, 1.60500e+00, -1.82000e-01} 64: x[ 118]={ 3.62600e+00, 1.53500e+00, -2.35000e-01} 64: x[ 119]={ 3.59600e+00, 1.71600e+00, -1.25000e-01} 64: x[ 120]={ 3.64000e+00, 1.80100e+00, -1.56000e-01} 64: x[ 121]={ 3.45300e+00, 1.71700e+00, -1.81000e-01} 64: x[ 122]={ 3.45700e+00, 1.72200e+00, -2.81000e-01} 64: x[ 123]={ 3.40600e+00, 1.63300e+00, -1.53000e-01} 64: x[ 124]={ 3.37200e+00, 1.83500e+00, -1.31000e-01} 64: x[ 125]={ 3.37800e+00, 1.84200e+00, -3.10000e-02} 64: x[ 126]={ 3.43000e+00, 1.96600e+00, -1.84000e-01} 64: x[ 127]={ 3.37600e+00, 2.04300e+00, -1.50000e-01} 64: x[ 128]={ 3.52400e+00, 1.97500e+00, -1.53000e-01} 64: x[ 129]={ 3.42700e+00, 1.96500e+00, -2.84000e-01} 64: x[ 130]={ 3.22500e+00, 1.81400e+00, -1.60000e-01} 64: x[ 131]={ 3.17200e+00, 1.89300e+00, -1.26000e-01} 64: x[ 132]={ 3.21100e+00, 1.80500e+00, -2.58000e-01} 64: x[ 133]={ 3.19300e+00, 1.73100e+00, -1.14000e-01} 64: x[ 134]={ 3.60500e+00, 1.71300e+00, 2.70000e-02} 64: x[ 135]={ 3.61600e+00, 1.81700e+00, 9.20000e-02} 64: x[ 136]={ 3.57500e+00, 1.59800e+00, 8.30000e-02} 64: x[ 137]={ 3.54600e+00, 1.52200e+00, 2.40000e-02} 64: x[ 138]={ 3.58400e+00, 1.57600e+00, 2.28000e-01} 64: x[ 139]={ 3.50800e+00, 1.62600e+00, 2.69000e-01} 64: x[ 140]={ 3.56600e+00, 1.42900e+00, 2.62000e-01} 64: x[ 141]={ 3.57200e+00, 1.41600e+00, 3.61000e-01} 64: x[ 142]={ 3.47600e+00, 1.39800e+00, 2.30000e-01} 64: x[ 143]={ 3.63700e+00, 1.37500e+00, 2.18000e-01} 64: x[ 144]={ 3.71400e+00, 1.63100e+00, 2.84000e-01} 64: x[ 145]={ 3.71500e+00, 1.69800e+00, 3.90000e-01} 64: x[ 146]={ 3.82700e+00, 1.59800e+00, 2.20000e-01} 64: x[ 147]={ 3.82000e+00, 1.53900e+00, 1.40000e-01} 64: x[ 148]={ 3.96100e+00, 1.64300e+00, 2.62000e-01} 64: x[ 149]={ 3.96900e+00, 1.61900e+00, 3.58000e-01} 64: x[ 150]={ 4.07100e+00, 1.57100e+00, 1.84000e-01} 64: x[ 151]={ 4.16000e+00, 1.60300e+00, 2.15000e-01} 64: x[ 152]={ 4.06400e+00, 1.47200e+00, 2.01000e-01} 64: x[ 153]={ 4.06000e+00, 1.58900e+00, 8.60000e-02} 64: x[ 154]={ 3.97400e+00, 1.79400e+00, 2.46000e-01} 64: x[ 155]={ 4.01900e+00, 1.85000e+00, 3.47000e-01} 64: v (156x3): 64: v[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 3]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 4]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 5]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 6]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 7]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 8]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 9]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 10]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 11]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 12]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 13]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 14]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 15]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 16]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 17]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 18]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 19]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 20]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 21]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 22]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 23]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 24]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 25]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 26]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 27]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 28]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 29]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 30]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 31]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 32]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 33]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 34]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 35]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 36]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 37]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 38]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 39]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 40]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 41]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 42]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 43]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 44]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 45]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 46]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 47]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 48]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 49]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 50]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 51]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 52]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 53]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 54]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 55]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 56]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 57]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 58]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 59]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 60]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 61]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 62]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 63]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 64]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 65]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 66]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 67]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 68]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 69]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 70]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 71]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 72]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 73]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 74]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 75]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 76]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 77]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 78]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 79]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 80]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 81]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 82]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 83]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 84]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 85]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 86]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 87]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 88]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 89]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 90]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 91]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 92]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 93]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 94]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 95]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 96]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 97]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 98]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 99]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 100]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 101]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 102]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 103]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 104]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 105]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 106]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 107]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 108]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 109]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 110]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 111]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 112]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 113]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 114]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 115]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 116]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 117]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 118]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 119]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 120]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 121]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 122]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 123]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 124]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 125]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 126]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 127]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 128]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 129]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 130]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 131]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 132]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 133]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 134]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 135]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 136]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 137]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 138]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 139]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 140]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 141]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 142]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 143]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 144]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 145]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 146]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 147]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 148]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 149]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 150]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 151]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 152]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 153]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 154]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: v[ 155]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 64: Group statistics 64: T-Coupling : 156 (total 156 atoms) 64: Energy Mon. : 156 (total 156 atoms) 64: Acc. not used: 156 (total 156 atoms) 64: Freeze : 156 (total 156 atoms) 64: User1 : 156 (total 156 atoms) 64: User2 : 156 (total 156 atoms) 64: VCM : 156 (total 156 atoms) 64: Compressed X: 156 (total 156 atoms) 64: Or. Res. Fit: 156 (total 156 atoms) 64: QMMM : 156 (total 156 atoms) 64: [ OK ] DumpTest.WorksWithTpr (8 ms) 64: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: [ OK ] DumpTest.WorksWithTprAndMdpWriting (1 ms) 64: [----------] 2 tests from DumpTest (9 ms total) 64: 64: [----------] 3 tests from HelpwritingTest 64: [ RUN ] HelpwritingTest.ConvertTprWritesHelp 64: [ OK ] HelpwritingTest.ConvertTprWritesHelp (0 ms) 64: [ RUN ] HelpwritingTest.DumpWritesHelp 64: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) 64: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp 64: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) 64: [----------] 3 tests from HelpwritingTest (1 ms total) 64: 64: [----------] 7 tests from GmxMakeNdx 64: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups 64: 64: Reading structure file 64: Going to read 0 old index file(s) 64: Analysing residue names: 64: There are: 16 Protein residues 64: Analysing Protein... 64: 64: 0 System : 256 atoms 64: 1 Protein : 256 atoms 64: 2 Protein-H : 139 atoms 64: 3 C-alpha : 16 atoms 64: 4 Backbone : 48 atoms 64: 5 MainChain : 63 atoms 64: 6 MainChain+Cb : 78 atoms 64: 7 MainChain+H : 81 atoms 64: 8 SideChain : 175 atoms 64: 9 SideChain-H : 76 atoms 64: 64: nr : group '!': not 'name' nr name 'splitch' nr Enter: list groups 64: 'a': atom '&': and 'del' nr 'splitres' nr 'l': list residues 64: 't': atom type '|': or 'keep' nr 'splitat' nr 'h': help 64: 'r': residue 'res' nr 'chain' char 64: "name": group 'case': case sensitive 'q': save and quit 64: 'ri': residue index 64: 64: > 64: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (3 ms) 64: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 64: Going to read 1 old index file(s) 64: Deducing 22 atoms in the system from indices in the index file 64: 64: 0 System : 22 atoms 64: 1 Protein : 22 atoms 64: 2 Protein-H : 10 atoms 64: 3 C-alpha : 1 atoms 64: 4 Backbone : 5 atoms 64: 5 MainChain : 7 atoms 64: 6 MainChain+Cb : 8 atoms 64: 7 MainChain+H : 9 atoms 64: 8 SideChain : 13 atoms 64: 9 SideChain-H : 3 atoms 64: 10 CA : 1 atoms 64: 11 C_&_r_1 : 1 atoms 64: 12 C_&_r_2 : 1 atoms 64: 13 N_&_r_2 : 1 atoms 64: 14 N_&_r_3 : 1 atoms 64: 64: nr : group '!': not 'name' nr name 'splitch' nr Enter: list groups 64: 'a': atom '&': and 'del' nr 'splitres' nr 'l': list residues 64: 't': atom type '|': or 'keep' nr 'splitat' nr 'h': help 64: 'r': residue 'res' nr 'chain' char 64: "name": group 'case': case sensitive 'q': save and quit 64: 'ri': residue index 64: 64: > 64: Copied index group 1 'Protein' 64: Copied index group 2 'Protein-H' 64: Merged two groups with OR: 22 10 -> 22 64: 64: > 64: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) 64: [ RUN ] GmxMakeNdx.HandlesNotProtein 64: Going to read 1 old index file(s) 64: Deducing 6 atoms in the system from indices in the index file 64: 64: 0 System : 6 atoms 64: 64: nr : group '!': not 'name' nr name 'splitch' nr Enter: list groups 64: 'a': atom '&': and 'del' nr 'splitres' nr 'l': list residues 64: 't': atom type '|': or 'keep' nr 'splitat' nr 'h': help 64: 'r': residue 'res' nr 'chain' char 64: "name": group 'case': case sensitive 'q': save and quit 64: 'ri': residue index 64: 64: > 64: [ OK ] GmxMakeNdx.HandlesNotProtein (0 ms) 64: [ RUN ] GmxMakeNdx.HandlesEmptyIndexResult 64: Going to read 1 old index file(s) 64: Deducing 22 atoms in the system from indices in the index file 64: 64: 0 System : 22 atoms 64: 1 Protein : 22 atoms 64: 2 Protein-H : 10 atoms 64: 3 C-alpha : 1 atoms 64: 4 Backbone : 5 atoms 64: 5 MainChain : 7 atoms 64: 6 MainChain+Cb : 8 atoms 64: 7 MainChain+H : 9 atoms 64: 8 SideChain : 13 atoms 64: 9 SideChain-H : 3 atoms 64: 10 CA : 1 atoms 64: 11 C_&_r_1 : 1 atoms 64: 12 C_&_r_2 : 1 atoms 64: 13 N_&_r_2 : 1 atoms 64: 14 N_&_r_3 : 1 atoms 64: 64: nr : group '!': not 'name' nr name 'splitch' nr Enter: list groups 64: 'a': atom '&': and 'del' nr 'splitres' nr 'l': list residues 64: 't': atom type '|': or 'keep' nr 'splitat' nr 'h': help 64: 'r': residue 'res' nr 'chain' char 64: "name": group 'case': case sensitive 'q': save and quit 64: 'ri': residue index 64: 64: > 64: Copied index group 4 'Backbone' 64: Copied index group 8 'SideChain' 64: Merged two groups with AND: 5 13 -> 0 64: Group is empty 64: 64: > 64: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (0 ms) 64: [ RUN ] GmxMakeNdx.HandlesEmptyIndexFile 64: Going to read 1 old index file(s) 64: Deducing 6 atoms in the system from indices in the index file 64: 64: 0 System : 6 atoms 64: 64: nr : group '!': not 'name' nr name 'splitch' nr Enter: list groups 64: 'a': atom '&': and 'del' nr 'splitres' nr 'l': list residues 64: 't': atom type '|': or 'keep' nr 'splitat' nr 'h': help 64: 'r': residue 'res' nr 'chain' char 64: "name": group 'case': case sensitive 'q': save and quit 64: 'ri': residue index 64: 64: > 64: Removed group 0 'System' 64: 64: > 64: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (0 ms) 64: [ RUN ] GmxMakeNdx.Splitres 64: 64: Reading structure file 64: Going to read 0 old index file(s) 64: Analysing residue names: 64: There are: 2 Water residues 64: 64: 0 System : 6 atoms 64: 1 Water : 6 atoms 64: 2 SOL : 6 atoms 64: 64: nr : group '!': not 'name' nr name 'splitch' nr Enter: list groups 64: 'a': atom '&': and 'del' nr 'splitres' nr 'l': list residues 64: 't': atom type '|': or 'keep' nr 'splitat' nr 'h': help 64: 'r': residue 'res' nr 'chain' char 64: "name": group 'case': case sensitive 'q': save and quit 64: 'ri': residue index 64: 64: > 64: Splitting group 1 'Water' into residues 64: 64: > 64: [ OK ] GmxMakeNdx.Splitres (1 ms) 64: [ RUN ] GmxMakeNdx.Splitat 64: 64: Reading structure file 64: Going to read 0 old index file(s) 64: Analysing residue names: 64: There are: 2 Water residues 64: 64: 0 System : 6 atoms 64: 1 Water : 6 atoms 64: 2 SOL : 6 atoms 64: 64: nr : group '!': not 'name' nr name 'splitch' nr Enter: list groups 64: 'a': atom '&': and 'del' nr 'splitres' nr 'l': list residues 64: 't': atom type '|': or 'keep' nr 'splitat' nr 'h': help 64: 'r': residue 'res' nr 'chain' char 64: "name": group 'case': case sensitive 'q': save and quit 64: 'ri': residue index 64: 64: > 64: Splitting group 1 'Water' into atoms 64: 64: > 64: [ OK ] GmxMakeNdx.Splitat (0 ms) 64: [----------] 7 tests from GmxMakeNdx (8 ms total) 64: 64: [----------] 4 tests from ReportMethodsTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.mdp]: 64: For a correct single-point energy evaluation with nsteps = 0, use 64: continuation = yes to avoid constraining the input coordinates. 64: 64: Generating 1-4 interactions: fudge = 0.5 64: 64: NOTE 2 [file lysozyme.top, line 1465]: 64: System has non-zero total charge: 2.000000 64: Total charge should normally be an integer. See 64: https://manual.gromacs.org/current/user-guide/floating-point.html 64: for discussion on how close it should be to an integer. 64: 64: 64: 64: Number of degrees of freedom in T-Coupling group rest is 465.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 64: 64: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.mdp]: 64: NVE simulation with an initial temperature of zero: will use a Verlet 64: buffer of 10%. Check your energy drift! 64: 64: 64: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.mdp]: 64: You are using a plain Coulomb cut-off, which might produce artifacts. 64: You might want to consider using PME electrostatics. 64: 64: 64: 64: There were 4 NOTEs 64: Setting the LD random seed to -1209880609 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: 64: Generated 330891 of the 330891 1-4 parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 64: 64: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 64: Analysing residue names: 64: There are: 10 Protein residues 64: Analysing Protein... 64: 64: This run will generate roughly 0 Mb of data 64: [ RUN ] ReportMethodsTest.WritesCorrectHeadersFormated 64: [ OK ] ReportMethodsTest.WritesCorrectHeadersFormated (0 ms) 64: [ RUN ] ReportMethodsTest.WritesCorrectHeadersUnformatted 64: [ OK ] ReportMethodsTest.WritesCorrectHeadersUnformatted (0 ms) 64: [ RUN ] ReportMethodsTest.WritesCorrectInformation 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: [ OK ] ReportMethodsTest.WritesCorrectInformation (0 ms) 64: [ RUN ] ReportMethodsTest.ToolEndToEndTest 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: section: Methods 64: subsection: Simulation system 64: A system of 1 molecules (156 atoms) was simulated. 64: 64: subsection: Simulation settings 64: A total of 0 ns were simulated with a time step of 1 fs. 64: Neighbor searching was performed every 10 steps. 64: The Cut-off algorithm was used for electrostatic interactions. 64: with a cut-off of 1 nm. 64: A single cut-off of 1.1 nm was used for Van der Waals interactions. 64: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) 64: [----------] 4 tests from ReportMethodsTest (0 ms total) 64: 64: [----------] 4 tests from ConvertTprTest 64: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_lysozyme.mdp]: 64: For a correct single-point energy evaluation with nsteps = 0, use 64: continuation = yes to avoid constraining the input coordinates. 64: 64: Generating 1-4 interactions: fudge = 0.5 64: 64: NOTE 2 [file lysozyme.top, line 1465]: 64: System has non-zero total charge: 2.000000 64: Total charge should normally be an integer. See 64: https://manual.gromacs.org/current/user-guide/floating-point.html 64: for discussion on how close it should be to an integer. 64: 64: 64: 64: Number of degrees of freedom in T-Coupling group rest is 465.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 64: 64: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_lysozyme.mdp]: 64: NVE simulation with an initial temperature of zero: will use a Verlet 64: buffer of 10%. Check your energy drift! 64: 64: 64: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_lysozyme.mdp]: 64: You are using a plain Coulomb cut-off, which might produce artifacts. 64: You might want to consider using PME electrostatics. 64: 64: 64: 64: There were 4 NOTEs 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Setting the LD random seed to -68569634 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: 64: Generated 330891 of the 330891 1-4 parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 64: 64: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 64: Analysing residue names: 64: There are: 10 Protein residues 64: Analysing Protein... 64: 64: This run will generate roughly 0 Mb of data 64: Input file: 64: Run start step 0 64: Run start time 0 ps 64: Step to be made during run 0 64: Runtime for the run 0 ps 64: Run end step 0 64: Run end time 0 ps 64: 64: Extending remaining runtime by 100 ps 64: 64: Output file: 64: Run start step 0 64: Run start time 0 ps 64: Step to be made during run 100000 64: Runtime for the run 100 ps 64: Run end step 100000 64: Run end time 100 ps 64: 64: Input file: 64: Run start step 0 64: Run start time 0 ps 64: Step to be made during run 100000 64: Runtime for the run 100 ps 64: Run end step 100000 64: Run end time 100 ps 64: 64: Extending remaining runtime by 100 ps 64: 64: Output file: 64: Run start step 0 64: Run start time 0 ps 64: Step to be made during run 200000 64: Runtime for the run 200 ps 64: Run end step 200000 64: Run end time 200 ps 64: 64: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (239 ms) 64: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: 64: For a correct single-point energy evaluation with nsteps = 0, use 64: continuation = yes to avoid constraining the input coordinates. 64: 64: Generating 1-4 interactions: fudge = 0.5 64: 64: NOTE 2 [file lysozyme.top, line 1465]: 64: System has non-zero total charge: 2.000000 64: Total charge should normally be an integer. See 64: https://manual.gromacs.org/current/user-guide/floating-point.html 64: for discussion on how close it should be to an integer. 64: 64: 64: 64: Number of degrees of freedom in T-Coupling group rest is 465.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 64: 64: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: 64: NVE simulation with an initial temperature of zero: will use a Verlet 64: buffer of 10%. Check your energy drift! 64: 64: 64: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: 64: You are using a plain Coulomb cut-off, which might produce artifacts. 64: You might want to consider using PME electrostatics. 64: 64: 64: 64: There were 4 NOTEs 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Setting the LD random seed to -1346379825 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: 64: Generated 330891 of the 330891 1-4 parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 64: 64: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 64: Analysing residue names: 64: There are: 10 Protein residues 64: Analysing Protein... 64: 64: This run will generate roughly 0 Mb of data 64: Input file: 64: Run start step 0 64: Run start time 0 ps 64: Step to be made during run 0 64: Runtime for the run 0 ps 64: Run end step 0 64: Run end time 0 ps 64: 64: Extending remaining runtime to 100 ps 64: 64: Output file: 64: Run start step 0 64: Run start time 0 ps 64: Step to be made during run 100000 64: Runtime for the run 100 ps 64: Run end step 100000 64: Run end time 100 ps 64: 64: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (238 ms) 64: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: 64: For a correct single-point energy evaluation with nsteps = 0, use 64: continuation = yes to avoid constraining the input coordinates. 64: 64: Generating 1-4 interactions: fudge = 0.5 64: 64: NOTE 2 [file lysozyme.top, line 1465]: 64: System has non-zero total charge: 2.000000 64: Total charge should normally be an integer. See 64: https://manual.gromacs.org/current/user-guide/floating-point.html 64: for discussion on how close it should be to an integer. 64: 64: 64: 64: Number of degrees of freedom in T-Coupling group rest is 465.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 64: 64: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: 64: NVE simulation with an initial temperature of zero: will use a Verlet 64: buffer of 10%. Check your energy drift! 64: 64: 64: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: 64: You are using a plain Coulomb cut-off, which might produce artifacts. 64: You might want to consider using PME electrostatics. 64: 64: 64: 64: There were 4 NOTEs 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Setting nsteps to 102 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Setting the LD random seed to -872944166 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: 64: Generated 330891 of the 330891 1-4 parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 64: 64: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 64: Analysing residue names: 64: There are: 10 Protein residues 64: Analysing Protein... 64: 64: This run will generate roughly 0 Mb of data 64: Input file: 64: Run start step 0 64: Run start time 0 ps 64: Step to be made during run 0 64: Runtime for the run 0 ps 64: Run end step 0 64: Run end time 0 ps 64: 64: 64: Output file: 64: Run start step 0 64: Run start time 0 ps 64: Step to be made during run 102 64: Runtime for the run 0.102 ps 64: Run end step 102 64: Run end time 0.102 ps 64: 64: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (236 ms) 64: [ RUN ] ConvertTprTest.generateVelocitiesTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: 64: For a correct single-point energy evaluation with nsteps = 0, use 64: continuation = yes to avoid constraining the input coordinates. 64: 64: Generating 1-4 interactions: fudge = 0.5 64: 64: NOTE 2 [file lysozyme.top, line 1465]: 64: System has non-zero total charge: 2.000000 64: Total charge should normally be an integer. See 64: https://manual.gromacs.org/current/user-guide/floating-point.html 64: for discussion on how close it should be to an integer. 64: 64: 64: 64: Number of degrees of freedom in T-Coupling group rest is 465.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 64: 64: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: 64: NVE simulation with an initial temperature of zero: will use a Verlet 64: buffer of 10%. Check your energy drift! 64: 64: 64: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: 64: You are using a plain Coulomb cut-off, which might produce artifacts. 64: You might want to consider using PME electrostatics. 64: 64: 64: 64: There were 4 NOTEs 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Setting the LD random seed to -342033445 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: 64: Generated 330891 of the 330891 1-4 parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 64: 64: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 64: Analysing residue names: 64: There are: 10 Protein residues 64: Analysing Protein... 64: 64: This run will generate roughly 0 Mb of data 64: [ OK ] ConvertTprTest.generateVelocitiesTest (237 ms) 64: [----------] 4 tests from ConvertTprTest (951 ms total) 64: 64: [----------] 1 test from ConvertTprNoVelocityTest 64: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.mdp]: 64: For a correct single-point energy evaluation with nsteps = 0, use 64: continuation = yes to avoid constraining the input coordinates. 64: 64: Generating 1-4 interactions: fudge = 0.5 64: 64: NOTE 2 [file lysozyme.top, line 1465]: 64: System has non-zero total charge: 2.000000 64: Total charge should normally be an integer. See 64: https://manual.gromacs.org/current/user-guide/floating-point.html 64: for discussion on how close it should be to an integer. 64: 64: 64: 64: 64: NOTE 3 [file lysozyme.top, line 1465]: 64: Zero-step energy minimization will alter the coordinates before 64: calculating the energy. If you just want the energy of a single point, 64: try zero-step MD (with unconstrained_start = yes). To do multiple 64: single-point energy evaluations of different configurations of the same 64: topology, use mdrun -rerun. 64: 64: Number of degrees of freedom in T-Coupling group rest is 465.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 64: 64: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.mdp]: 64: You are using a plain Coulomb cut-off, which might produce artifacts. 64: You might want to consider using PME electrostatics. 64: 64: 64: 64: There were 4 NOTEs 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Setting the LD random seed to 1044971358 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: 64: Generated 330891 of the 330891 1-4 parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 64: Analysing residue names: 64: There are: 10 Protein residues 64: Analysing Protein... 64: 64: This run will generate roughly 0 Mb of data 64: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (234 ms) 64: [----------] 1 test from ConvertTprNoVelocityTest (234 ms total) 64: 64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements 64: Group 1 (FirstWaterMolecule) has 3 elements 64: Group 2 (SecondWaterMolecule) has 3 elements 64: Select a group: trr version: GMX_trn_file (single precision) 64: Reading frame 0 time 0.000 Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 64: -> frame 1 time 1.000 64: Last written: frame 1 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' 64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (1 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements 64: Group 1 (FirstWaterMolecule) has 3 elements 64: Group 2 (SecondWaterMolecule) has 3 elements 64: Select a group: Reading frame 0 time 0.000 64: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 64: Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 64: -> frame 1 time 1.000 64: Last written: frame 1 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' 64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng (1 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements 64: Group 1 (FirstWaterMolecule) has 3 elements 64: Group 2 (SecondWaterMolecule) has 3 elements 64: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 64: -> frame 1 time 1.000 64: Last written: frame 1 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' 64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc (0 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements 64: Group 1 (FirstWaterMolecule) has 3 elements 64: Group 2 (SecondWaterMolecule) has 3 elements 64: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 64: Reading frame 0 time 0.000 64: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 64: Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 64: -> frame 1 time 1.000 64: Last written: frame 1 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' 64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (0 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements 64: Group 1 (FirstWaterMolecule) has 3 elements 64: Group 2 (SecondWaterMolecule) has 3 elements 64: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 64: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 64: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 64: Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 64: -> frame 1 time 1.000 64: Last written: frame 1 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' 64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (0 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements 64: Group 1 (FirstWaterMolecule) has 3 elements 64: Group 2 (SecondWaterMolecule) has 3 elements 64: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 64: -> frame 1 time 1.000 64: Last written: frame 1 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' 64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (0 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements 64: Group 1 (FirstWaterMolecule) has 3 elements 64: Group 2 (SecondWaterMolecule) has 3 elements 64: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 64: -> frame 1 time 1.000 64: Last written: frame 1 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' 64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (0 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements 64: Group 1 (FirstWaterMolecule) has 3 elements 64: Group 2 (SecondWaterMolecule) has 3 elements 64: Select a group: Reading frame 0 time 0.000 64: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 64: Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 64: -> frame 1 time 1.000 64: Last written: frame 1 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' 64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (0 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements 64: Group 1 (FirstWaterMolecule) has 3 elements 64: Group 2 (SecondWaterMolecule) has 3 elements 64: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 64: -> frame 1 time 1.000 64: Last written: frame 1 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' 64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (0 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements 64: Group 1 (FirstWaterMolecule) has 3 elements 64: Group 2 (SecondWaterMolecule) has 3 elements 64: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 64: Reading frame 0 time 0.000 64: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 64: Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 64: -> frame 1 time 1.000 64: Last written: frame 1 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' 64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro (0 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements 64: Group 1 (FirstWaterMolecule) has 3 elements 64: Group 2 (SecondWaterMolecule) has 3 elements 64: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 64: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 64: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 64: Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 64: -> frame 1 time 1.000 64: Last written: frame 1 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' 64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb (0 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements 64: Group 1 (FirstWaterMolecule) has 3 elements 64: Group 2 (SecondWaterMolecule) has 3 elements 64: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 -> frame 0 time 0.000 Last frame 1 time 1.000 64: -> frame 1 time 1.000 64: Last written: frame 1 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' 64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) 64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (8 ms total) 64: 64: [----------] 30 tests from Works/TrjconvDumpTest 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 64: Dumping frame at t= 0 ps 64: -> frame 0 time 0.000 64: Last written: frame 0 time 0.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 64: Dumping frame at t= 0 ps 64: -> frame 0 time 0.000 64: Last written: frame 0 time 0.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 64: 64: Dumping frame at t= 0 ps 64: -> frame 0 time 0.000 64: Last written: frame 0 time 0.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 64: 64: Dumping frame at t= 1 ps 64: -> frame 0 time 1.000 64: Last written: frame 0 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 64: 64: Dumping frame at t= 1 ps 64: -> frame 0 time 1.000 64: Last written: frame 0 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 64: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 64: Reading frame 1 time 1.000 64: Dumping frame at t= 0 ps 64: -> frame 0 time 0.000 64: Last written: frame 0 time 0.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 64: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 64: Reading frame 1 time 1.000 64: Dumping frame at t= 0 ps 64: -> frame 0 time 0.000 64: Last written: frame 0 time 0.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 64: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 64: Reading frame 1 time 1.000 Last frame 1 time 1.000 64: 64: Dumping frame at t= 0 ps 64: -> frame 0 time 0.000 64: Last written: frame 0 time 0.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 64: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 64: Reading frame 1 time 1.000 Last frame 1 time 1.000 64: 64: Dumping frame at t= 1 ps 64: -> frame 0 time 1.000 64: Last written: frame 0 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 64: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 64: Reading frame 1 time 1.000 Last frame 1 time 1.000 64: 64: Dumping frame at t= 1 ps 64: -> frame 0 time 1.000 64: Last written: frame 0 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 64: Dumping frame at t= 0 ps 64: -> frame 0 time 0.000 64: Last written: frame 0 time 0.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 64: Dumping frame at t= 0 ps 64: -> frame 0 time 0.000 64: Last written: frame 0 time 0.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_30 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 64: 64: Dumping frame at t= 0 ps 64: -> frame 0 time 0.000 64: Last written: frame 0 time 0.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_30 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 64: 64: Dumping frame at t= 1 ps 64: -> frame 0 time 1.000 64: Last written: frame 0 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 64: 64: Dumping frame at t= 1 ps 64: -> frame 0 time 1.000 64: Last written: frame 0 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 64: Reading frame 0 time 0.000 Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 64: Reading frame 0 time 0.000 64: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 64: Reading frame 1 time 1.000 64: Dumping frame at t= 0 ps 64: -> frame 0 time 0.000 64: Last written: frame 0 time 0.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 64: Reading frame 0 time 0.000 Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 64: Reading frame 0 time 0.000 64: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 64: Reading frame 1 time 1.000 64: Dumping frame at t= 0 ps 64: -> frame 0 time 0.000 64: Last written: frame 0 time 0.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 64: Reading frame 0 time 0.000 Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 64: Reading frame 0 time 0.000 64: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 64: Reading frame 1 time 1.000 Last frame 1 time 1.000 64: 64: Dumping frame at t= 0 ps 64: -> frame 0 time 0.000 64: Last written: frame 0 time 0.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 64: Reading frame 0 time 0.000 Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 64: Reading frame 0 time 0.000 64: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 64: Reading frame 1 time 1.000 Last frame 1 time 1.000 64: 64: Dumping frame at t= 1 ps 64: -> frame 0 time 1.000 64: Last written: frame 0 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 64: Reading frame 0 time 0.000 Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 64: Reading frame 0 time 0.000 64: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 64: Reading frame 1 time 1.000 Last frame 1 time 1.000 64: 64: Dumping frame at t= 1 ps 64: -> frame 0 time 1.000 64: Last written: frame 0 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 64: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 64: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 64: Reading frame 1 time 1.000 64: Dumping frame at t= 0 ps 64: -> frame 0 time 0.000 64: Last written: frame 0 time 0.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 64: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 64: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 64: Reading frame 1 time 1.000 64: Dumping frame at t= 0 ps 64: -> frame 0 time 0.000 64: Last written: frame 0 time 0.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 64: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 64: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 64: Reading frame 1 time 1.000 Last frame 1 time 1.000 64: 64: Dumping frame at t= 0 ps 64: -> frame 0 time 0.000 64: Last written: frame 0 time 0.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 64: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 64: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 64: Reading frame 1 time 1.000 Last frame 1 time 1.000 64: 64: Dumping frame at t= 1 ps 64: -> frame 0 time 1.000 64: Last written: frame 0 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_999999_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 64: Precision of /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 64: 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 64: Reading frame 1 time 1.000 Last frame 1 time 1.000 64: 64: Dumping frame at t= 1 ps 64: -> frame 0 time 1.000 64: Last written: frame 0 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_999999_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 64: Dumping frame at t= 0 ps 64: -> frame 0 time 0.000 64: Last written: frame 0 time 0.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 64: Dumping frame at t= 0 ps 64: -> frame 0 time 0.000 64: Last written: frame 0 time 0.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 64: 64: Dumping frame at t= 0 ps 64: -> frame 0 time 0.000 64: Last written: frame 0 time 0.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 64: 64: Dumping frame at t= 1 ps 64: -> frame 0 time 1.000 64: Last written: frame 0 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 64: 64: Dumping frame at t= 1 ps 64: -> frame 0 time 1.000 64: Last written: frame 0 time 1.000 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) 64: [----------] 30 tests from Works/TrjconvDumpTest (19 ms total) 64: 64: [----------] Global test environment tear-down 64: [==========] 63 tests from 8 test suites ran. (1703 ms total) 64: [ PASSED ] 63 tests. 64/96 Test #64: ToolUnitTests ................................ Passed 2.00 sec test 65 Start 65: ToolWithLeaksUnitTests 65: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/tool-test-with-leaks "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/ToolWithLeaksUnitTests.xml" 65: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests 65: Test timeout computed to be: 1920 65: [==========] Running 2 tests from 2 test suites. 65: [----------] Global test environment set-up. 65: [----------] 1 test from ConvertTprTest 65: [ RUN ] ConvertTprTest.selectIndexTest 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_lysozyme.mdp]: 65: For a correct single-point energy evaluation with nsteps = 0, use 65: continuation = yes to avoid constraining the input coordinates. 65: 65: Generating 1-4 interactions: fudge = 0.5 65: 65: NOTE 2 [file lysozyme.top, line 1465]: 65: System has non-zero total charge: 2.000000 65: Total charge should normally be an integer. See 65: https://manual.gromacs.org/current/user-guide/floating-point.html 65: for discussion on how close it should be to an integer. 65: 65: 65: 65: Number of degrees of freedom in T-Coupling group rest is 465.00 65: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 65: 65: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_lysozyme.mdp]: 65: NVE simulation with an initial temperature of zero: will use a Verlet 65: buffer of 10%. Check your energy drift! 65: 65: 65: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_lysozyme.mdp]: 65: You are using a plain Coulomb cut-off, which might produce artifacts. 65: You might want to consider using PME electrostatics. 65: 65: 65: 65: There were 4 NOTEs 65: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 65: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 65: Group 0 ( System) has 156 elements 65: Group 1 ( Protein) has 156 elements 65: Group 2 ( Protein-H) has 75 elements 65: Group 3 ( C-alpha) has 10 elements 65: Group 4 ( Backbone) has 30 elements 65: Group 5 ( MainChain) has 40 elements 65: Group 6 ( MainChain+Cb) has 49 elements 65: Group 7 ( MainChain+H) has 52 elements 65: Group 8 ( SideChain) has 104 elements 65: Group 9 ( SideChain-H) has 35 elements 65: Select a group: Will write subset Protein-H of original tpx containing 75 atoms 65: Reduced ilist BONDS from 156 to 75 entries 65: Reduced ilist ANGLES from 281 to 98 entries 65: Reduced ilist PDIHS from 29 to 12 entries 65: Reduced ilist RBDIHS from 313 to 89 entries 65: Reduced ilist LJ14 from 399 to 107 entries 65: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 65: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 65: Setting the LD random seed to -335911137 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: 65: Generated 330891 of the 330891 1-4 parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 65: 65: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/lysozyme.pdb', all velocities are zero 65: Analysing residue names: 65: There are: 10 Protein residues 65: Analysing Protein... 65: 65: This run will generate roughly 0 Mb of data 65: Selected 2: 'Protein-H' 65: [ OK ] ConvertTprTest.selectIndexTest (244 ms) 65: [----------] 1 test from ConvertTprTest (244 ms total) 65: 65: [----------] 1 test from ConvertTprNoVelocityTest 65: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_lysozyme.mdp]: 65: For a correct single-point energy evaluation with nsteps = 0, use 65: continuation = yes to avoid constraining the input coordinates. 65: 65: Generating 1-4 interactions: fudge = 0.5 65: 65: NOTE 2 [file lysozyme.top, line 1465]: 65: System has non-zero total charge: 2.000000 65: Total charge should normally be an integer. See 65: https://manual.gromacs.org/current/user-guide/floating-point.html 65: for discussion on how close it should be to an integer. 65: 65: 65: 65: 65: NOTE 3 [file lysozyme.top, line 1465]: 65: Zero-step energy minimization will alter the coordinates before 65: calculating the energy. If you just want the energy of a single point, 65: try zero-step MD (with unconstrained_start = yes). To do multiple 65: single-point energy evaluations of different configurations of the same 65: topology, use mdrun -rerun. 65: 65: Number of degrees of freedom in T-Coupling group rest is 465.00 65: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 65: 65: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_lysozyme.mdp]: 65: You are using a plain Coulomb cut-off, which might produce artifacts. 65: You might want to consider using PME electrostatics. 65: 65: 65: 65: There were 4 NOTEs 65: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 65: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 65: Group 0 ( System) has 156 elements 65: Group 1 ( Protein) has 156 elements 65: Group 2 ( Protein-H) has 75 elements 65: Group 3 ( C-alpha) has 10 elements 65: Group 4 ( Backbone) has 30 elements 65: Group 5 ( MainChain) has 40 elements 65: Group 6 ( MainChain+Cb) has 49 elements 65: Group 7 ( MainChain+H) has 52 elements 65: Group 8 ( SideChain) has 104 elements 65: Group 9 ( SideChain-H) has 35 elements 65: Select a group: Will write subset Protein-H of original tpx containing 75 atoms 65: Reduced ilist BONDS from 156 to 75 entries 65: Reduced ilist ANGLES from 281 to 98 entries 65: Reduced ilist PDIHS from 29 to 12 entries 65: Reduced ilist RBDIHS from 313 to 89 entries 65: Reduced ilist LJ14 from 399 to 107 entries 65: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 65: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 65: Setting the LD random seed to -1208292361 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: 65: Generated 330891 of the 330891 1-4 parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 65: Analysing residue names: 65: There are: 10 Protein residues 65: Analysing Protein... 65: 65: This run will generate roughly 0 Mb of data 65: Selected 2: 'Protein-H' 65: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (230 ms) 65: [----------] 1 test from ConvertTprNoVelocityTest (230 ms total) 65: 65: [----------] Global test environment tear-down 65: [==========] 2 tests from 2 test suites ran. (475 ms total) 65: [ PASSED ] 2 tests. 65/96 Test #65: ToolWithLeaksUnitTests ....................... Passed 0.77 sec test 66 Start 66: FileIOTests 66: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/fileio-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/FileIOTests.xml" 66: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests 66: Test timeout computed to be: 30 66: [==========] Running 421 tests from 17 test suites. 66: [----------] Global test environment set-up. 66: [----------] 4 tests from Checkpoint 66: [ RUN ] Checkpoint.ReadingThrowsWhenValueNotPresent 66: [ OK ] Checkpoint.ReadingThrowsWhenValueNotPresent (0 ms) 66: [ RUN ] Checkpoint.ReadingDoesNotThrowWhenValuePresent 66: [ OK ] Checkpoint.ReadingDoesNotThrowWhenValuePresent (0 ms) 66: [ RUN ] Checkpoint.KvtRoundTripInt64 66: [ OK ] Checkpoint.KvtRoundTripInt64 (0 ms) 66: [ RUN ] Checkpoint.KvtRoundTripReal 66: [ OK ] Checkpoint.KvtRoundTripReal (0 ms) 66: [----------] 4 tests from Checkpoint (0 ms total) 66: 66: [----------] 1 test from StructureIOTest 66: [ RUN ] StructureIOTest.ReadTpsConfRetainsChainids 66: [ OK ] StructureIOTest.ReadTpsConfRetainsChainids (0 ms) 66: [----------] 1 test from StructureIOTest (0 ms total) 66: 66: [----------] 2 tests from FileMD5Test 66: [ RUN ] FileMD5Test.CanComputeMD5 66: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) 66: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 66: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) 66: [----------] 2 tests from FileMD5Test (1 ms total) 66: 66: [----------] 4 tests from FileTypeTest 66: [ RUN ] FileTypeTest.CorrectValueForEmptyString 66: [ OK ] FileTypeTest.CorrectValueForEmptyString (0 ms) 66: [ RUN ] FileTypeTest.CorrectValueForNoExtension 66: [ OK ] FileTypeTest.CorrectValueForNoExtension (0 ms) 66: [ RUN ] FileTypeTest.CorrectValueForEmptyExtension 66: [ OK ] FileTypeTest.CorrectValueForEmptyExtension (0 ms) 66: [ RUN ] FileTypeTest.CorrectValueForLongExtensionWithStrangeCharacters 66: [ OK ] FileTypeTest.CorrectValueForLongExtensionWithStrangeCharacters (0 ms) 66: [----------] 4 tests from FileTypeTest (0 ms total) 66: 66: [----------] 4 tests from ColorMapTest 66: [ RUN ] ColorMapTest.CanReadFromFile 66: [ OK ] ColorMapTest.CanReadFromFile (0 ms) 66: [ RUN ] ColorMapTest.CanWriteToFile 66: [ OK ] ColorMapTest.CanWriteToFile (0 ms) 66: [ RUN ] ColorMapTest.RoundTrip 66: [ OK ] ColorMapTest.RoundTrip (0 ms) 66: [ RUN ] ColorMapTest.SearchWorks 66: [ OK ] ColorMapTest.SearchWorks (0 ms) 66: [----------] 4 tests from ColorMapTest (0 ms total) 66: 66: [----------] 4 tests from MatioTest 66: [ RUN ] MatioTest.CanWriteToFile 66: 33% 66%100%[ OK ] MatioTest.CanWriteToFile (0 ms) 66: [ RUN ] MatioTest.CanConvertToExistingRealMatrix 66: Converted a 4x3 matrix with 4 levels to reals 66: [ OK ] MatioTest.CanConvertToExistingRealMatrix (0 ms) 66: [ RUN ] MatioTest.CanConvertToNewRealMatrix 66: Converted a 4x3 matrix with 4 levels to reals 66: [ OK ] MatioTest.CanConvertToNewRealMatrix (0 ms) 66: [ RUN ] MatioTest.CanReadSingleMatrixAfterWriting 66: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (1 ms) 66: [----------] 4 tests from MatioTest (2 ms total) 66: 66: [----------] 3 tests from MrcSerializer 66: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet 66: [ OK ] MrcSerializer.DefaultHeaderValuesAreSet (0 ms) 66: [ RUN ] MrcSerializer.DefaultHeaderHasRightSerialSize 66: [ OK ] MrcSerializer.DefaultHeaderHasRightSerialSize (0 ms) 66: [ RUN ] MrcSerializer.DefaultHeaderIdenticalAfterRoundTrip 66: [ OK ] MrcSerializer.DefaultHeaderIdenticalAfterRoundTrip (0 ms) 66: [----------] 3 tests from MrcSerializer (0 ms total) 66: 66: [----------] 4 tests from MrcDensityMap 66: [ RUN ] MrcDensityMap.RoundTripIsIdempotent 66: [ OK ] MrcDensityMap.RoundTripIsIdempotent (0 ms) 66: [ RUN ] MrcDensityMap.ThrowsFileIOErrorWhenFileNotPresent 66: [ OK ] MrcDensityMap.ThrowsFileIOErrorWhenFileNotPresent (0 ms) 66: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 66: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 66: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile 66: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) 66: [----------] 4 tests from MrcDensityMap (1 ms total) 66: 66: [----------] 8 tests from MrcDensityMapHeaderTest 66: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader 66: [ OK ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader (0 ms) 66: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsCorrect 66: [ OK ] MrcDensityMapHeaderTest.DataSizeIsCorrect (0 ms) 66: [ RUN ] MrcDensityMapHeaderTest.DataSizeThrowsWhenInvalid 66: [ OK ] MrcDensityMapHeaderTest.DataSizeThrowsWhenInvalid (0 ms) 66: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformNoOriginGiven 66: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformNoOriginGiven (0 ms) 66: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithOriginDefined 66: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithOriginDefined (0 ms) 66: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithStartValues 66: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithStartValues (0 ms) 66: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectExtents 66: [ OK ] MrcDensityMapHeaderTest.GetsCorrectExtents (0 ms) 66: [ RUN ] MrcDensityMapHeaderTest.IsSane 66: [ OK ] MrcDensityMapHeaderTest.IsSane (0 ms) 66: [----------] 8 tests from MrcDensityMapHeaderTest (0 ms total) 66: 66: [----------] 10 tests from ReadTest 66: [ RUN ] ReadTest.get_eint_ReadsInteger 66: [ OK ] ReadTest.get_eint_ReadsInteger (0 ms) 66: [ RUN ] ReadTest.get_eint_WarnsAboutFloat 66: 66: ERROR 1 [file unknown]: 66: Right hand side '0.8' for parameter 'test' in parameter file is not an 66: integer value 66: 66: 66: [ OK ] ReadTest.get_eint_WarnsAboutFloat (0 ms) 66: [ RUN ] ReadTest.get_eint_WarnsAboutString 66: 66: ERROR 1 [file unknown]: 66: Right hand side 'hello' for parameter 'test' in parameter file is not an 66: integer value 66: 66: 66: [ OK ] ReadTest.get_eint_WarnsAboutString (0 ms) 66: [ RUN ] ReadTest.get_eint64_ReadsInteger 66: [ OK ] ReadTest.get_eint64_ReadsInteger (0 ms) 66: [ RUN ] ReadTest.get_eint64_WarnsAboutFloat 66: 66: ERROR 1 [file unknown]: 66: Right hand side '0.8' for parameter 'test' in parameter file is not an 66: integer value 66: 66: 66: [ OK ] ReadTest.get_eint64_WarnsAboutFloat (0 ms) 66: [ RUN ] ReadTest.get_eint64_WarnsAboutString 66: 66: ERROR 1 [file unknown]: 66: Right hand side 'hello' for parameter 'test' in parameter file is not an 66: integer value 66: 66: 66: [ OK ] ReadTest.get_eint64_WarnsAboutString (0 ms) 66: [ RUN ] ReadTest.get_ereal_ReadsInteger 66: [ OK ] ReadTest.get_ereal_ReadsInteger (0 ms) 66: [ RUN ] ReadTest.get_ereal_ReadsFloat 66: [ OK ] ReadTest.get_ereal_ReadsFloat (0 ms) 66: [ RUN ] ReadTest.get_ereal_WarnsAboutString 66: 66: ERROR 1 [file unknown]: 66: Right hand side 'hello' for parameter 'test' in parameter file is not a 66: real value 66: 66: 66: [ OK ] ReadTest.get_ereal_WarnsAboutString (0 ms) 66: [ RUN ] ReadTest.setStringEntry_ReturnsCorrectString 66: [ OK ] ReadTest.setStringEntry_ReturnsCorrectString (0 ms) 66: [----------] 10 tests from ReadTest (0 ms total) 66: 66: [----------] 3 tests from TimeControlTest 66: [ RUN ] TimeControlTest.UnSetHasNoValue 66: [ OK ] TimeControlTest.UnSetHasNoValue (0 ms) 66: [ RUN ] TimeControlTest.CanSetValue 66: [ OK ] TimeControlTest.CanSetValue (0 ms) 66: [ RUN ] TimeControlTest.CanUnsetValueAgain 66: [ OK ] TimeControlTest.CanUnsetValueAgain (0 ms) 66: [----------] 3 tests from TimeControlTest (0 ms total) 66: 66: [----------] 1 test from FileIOXdrSerializerTest 66: [ RUN ] FileIOXdrSerializerTest.SizeIsCorrect 66: [ OK ] FileIOXdrSerializerTest.SizeIsCorrect (0 ms) 66: [----------] 1 test from FileIOXdrSerializerTest (0 ms total) 66: 66: [----------] 1 test from TngTest 66: [ RUN ] TngTest.CloseBeforeOpenIsNotFatal 66: [ OK ] TngTest.CloseBeforeOpenIsNotFatal (0 ms) 66: [----------] 1 test from TngTest (0 ms total) 66: 66: [----------] 4 tests from XvgioTest 66: [ RUN ] XvgioTest.readXvgIntWorks 66: [ OK ] XvgioTest.readXvgIntWorks (0 ms) 66: [ RUN ] XvgioTest.readXvgRealWorks 66: [ OK ] XvgioTest.readXvgRealWorks (0 ms) 66: [ RUN ] XvgioTest.readXvgIgnoreCommentLineWorks 66: [ OK ] XvgioTest.readXvgIgnoreCommentLineWorks (0 ms) 66: [ RUN ] XvgioTest.readXvgDeprecatedWorks 66: [ OK ] XvgioTest.readXvgDeprecatedWorks (0 ms) 66: [----------] 4 tests from XvgioTest (0 ms total) 66: 66: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest 66: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 66: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (0 ms) 66: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 66: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (0 ms) 66: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 66: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 66: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 66: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) 66: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) 66: 66: [----------] 360 tests from FileTypeMatch/FileTypeTest 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/1 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/1 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/2 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/2 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/3 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/3 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/4 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/4 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/5 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/5 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/6 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/6 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/7 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/7 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/8 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/8 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/9 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/9 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/10 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/10 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/11 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/11 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/12 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/12 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/13 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/13 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/14 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/14 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/15 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/15 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/16 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/16 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/17 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/17 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/18 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/18 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/19 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/19 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/20 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/20 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/21 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/21 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/22 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/22 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/23 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/23 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/24 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/24 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/25 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/25 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/26 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/26 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/27 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/27 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/28 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/28 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/29 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/29 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/30 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/30 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/31 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/31 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/32 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/32 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/33 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/33 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/34 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/34 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/35 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/35 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/36 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/36 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/37 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/37 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/38 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/38 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/39 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/39 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/40 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/40 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/41 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/41 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/42 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/42 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/43 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/43 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/44 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/44 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/45 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/45 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/46 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/46 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/47 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/47 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/48 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/48 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/49 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/49 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/50 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/50 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/51 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/51 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/52 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/52 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/53 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/53 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/54 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/54 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/55 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/55 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/56 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/56 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/57 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/57 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/58 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/58 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/59 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/59 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/60 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/60 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/61 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/61 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/62 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/62 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/63 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/63 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/64 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/64 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/65 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/65 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/66 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/66 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/67 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/67 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/68 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/68 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/69 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/69 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/70 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/70 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/71 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/71 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/72 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/72 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/73 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/73 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/74 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/74 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/75 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/75 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/76 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/76 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/77 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/77 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/78 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/78 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/79 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/79 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/80 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/80 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/81 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/81 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/82 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/82 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/83 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/83 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/84 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/84 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/85 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/85 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/86 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/86 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/87 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/87 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/88 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/88 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/89 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/89 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/90 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/90 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/91 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/91 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/92 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/92 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/93 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/93 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/94 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/94 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/95 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/95 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/96 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/96 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/97 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/97 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/98 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/98 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/99 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/99 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/100 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/100 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/101 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/101 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/102 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/102 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/103 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/103 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/104 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/104 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/105 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/105 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/106 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/106 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/107 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/107 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/108 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/108 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/109 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/109 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/110 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/110 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/111 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/111 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/112 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/112 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/113 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/113 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/114 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/114 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/115 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/115 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/116 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/116 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/117 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/117 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/118 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/118 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/119 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/119 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/120 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/120 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/121 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/121 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/122 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/122 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/123 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/123 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/124 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/124 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/125 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/125 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/126 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/126 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/127 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/127 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/128 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/128 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/129 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/129 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/130 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/130 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/131 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/131 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/132 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/132 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/133 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/133 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/134 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/134 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/135 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/135 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/136 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/136 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/137 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/137 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/138 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/138 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/139 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/139 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/140 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/140 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/141 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/141 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/142 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/142 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/143 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/143 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/144 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/144 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/145 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/145 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/146 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/146 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/147 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/147 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/148 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/148 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/149 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/149 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/150 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/150 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/151 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/151 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/152 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/152 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/153 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/153 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/154 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/154 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/155 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/155 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/156 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/156 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/157 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/157 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/158 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/158 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/159 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/159 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/160 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/160 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/161 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/161 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/162 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/162 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/163 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/163 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/164 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/164 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/165 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/165 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/166 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/166 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/167 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/167 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/168 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/168 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/169 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/169 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/170 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/170 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/171 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/171 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/172 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/172 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/173 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/173 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/174 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/174 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/175 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/175 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/176 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/176 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/177 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/177 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/178 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/178 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/179 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/179 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/0 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/0 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/1 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/1 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/2 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/2 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/3 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/3 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/4 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/4 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/5 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/5 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/6 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/6 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/7 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/7 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/8 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/8 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/9 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/9 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/10 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/10 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/11 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/11 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/12 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/12 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/13 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/13 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/14 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/14 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/15 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/15 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/16 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/16 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/17 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/17 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/18 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/18 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/19 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/19 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/20 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/20 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/21 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/21 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/22 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/22 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/23 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/23 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/24 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/24 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/25 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/25 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/26 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/26 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/27 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/27 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/28 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/28 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/29 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/29 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/30 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/30 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/31 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/31 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/32 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/32 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/33 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/33 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/34 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/34 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/35 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/35 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/36 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/36 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/37 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/37 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/38 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/38 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/39 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/39 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/40 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/40 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/41 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/41 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/42 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/42 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/43 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/43 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/44 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/44 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/45 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/45 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/46 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/46 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/47 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/47 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/48 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/48 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/49 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/49 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/50 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/50 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/51 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/51 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/52 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/52 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/53 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/53 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/54 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/54 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/55 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/55 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/56 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/56 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/57 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/57 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/58 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/58 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/59 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/59 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/60 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/60 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/61 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/61 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/62 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/62 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/63 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/63 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/64 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/64 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/65 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/65 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/66 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/66 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/67 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/67 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/68 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/68 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/69 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/69 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/70 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/70 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/71 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/71 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/72 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/72 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/73 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/73 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/74 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/74 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/75 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/75 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/76 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/76 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/77 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/77 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/78 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/78 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/79 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/79 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/80 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/80 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/81 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/81 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/82 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/82 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/83 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/83 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/84 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/84 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/85 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/85 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/86 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/86 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/87 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/87 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/88 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/88 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/89 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/89 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/90 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/90 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/91 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/91 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/92 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/92 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/93 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/93 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/94 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/94 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/95 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/95 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/96 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/96 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/97 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/97 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/98 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/98 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/99 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/99 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/100 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/100 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/101 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/101 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/102 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/102 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/103 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/103 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/104 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/104 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/105 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/105 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/106 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/106 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/107 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/107 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/108 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/108 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/109 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/109 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/110 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/110 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/111 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/111 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/112 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/112 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/113 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/113 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/114 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/114 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/115 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/115 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/116 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/116 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/117 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/117 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/118 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/118 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/119 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/119 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/120 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/120 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/121 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/121 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/122 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/122 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/123 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/123 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/124 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/124 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/125 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/125 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/126 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/126 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/127 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/127 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/128 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/128 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/129 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/129 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/130 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/130 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/131 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/131 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/132 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/132 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/133 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/133 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/134 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/134 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/135 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/135 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/136 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/136 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/137 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/137 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/138 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/138 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/139 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/139 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/140 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/140 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/141 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/141 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/142 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/142 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/143 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/143 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/144 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/144 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/145 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/145 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/146 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/146 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/147 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/147 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/148 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/148 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/149 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/149 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/150 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/150 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/151 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/151 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/152 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/152 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/153 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/153 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/154 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/154 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/155 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/155 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/156 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/156 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/157 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/157 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/158 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/158 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/159 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/159 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/160 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/160 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/161 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/161 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/162 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/162 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/163 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/163 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/164 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/164 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/165 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/165 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/166 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/166 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/167 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/167 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/168 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/168 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/169 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/169 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/170 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/170 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/171 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/171 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/172 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/172 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/173 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/173 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/174 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/174 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/175 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/175 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/176 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/176 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/177 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/177 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) 66: [----------] 360 tests from FileTypeMatch/FileTypeTest (2 ms total) 66: 66: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 66: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (0 ms) 66: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (0 ms) 66: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 66: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) 66: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (1 ms total) 66: 66: [----------] Global test environment tear-down 66: [==========] 421 tests from 17 test suites ran. (12 ms total) 66: [ PASSED ] 421 tests. 66/96 Test #66: FileIOTests .................................. Passed 0.31 sec test 67 Start 67: SelectionUnitTests 67: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/selection-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/SelectionUnitTests.xml" 67: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests 67: Test timeout computed to be: 30 67: [==========] Running 201 tests from 11 test suites. 67: [----------] Global test environment set-up. 67: [----------] 1 test from IndexGroupTest 67: [ RUN ] IndexGroupTest.RemovesDuplicates 67: [ OK ] IndexGroupTest.RemovesDuplicates (0 ms) 67: [----------] 1 test from IndexGroupTest (0 ms total) 67: 67: [----------] 15 tests from IndexBlockTest 67: [ RUN ] IndexBlockTest.CreatesUnknownBlock 67: [ OK ] IndexBlockTest.CreatesUnknownBlock (0 ms) 67: [ RUN ] IndexBlockTest.CreatesAtomBlock 67: [ OK ] IndexBlockTest.CreatesAtomBlock (0 ms) 67: [ RUN ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology 67: [ OK ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology (0 ms) 67: [ RUN ] IndexBlockTest.CreatesResidueBlocksForComplexTopology 67: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (0 ms) 67: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology 67: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology (0 ms) 67: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology 67: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology (0 ms) 67: [ RUN ] IndexBlockTest.CreatesSingleBlock 67: [ OK ] IndexBlockTest.CreatesSingleBlock (0 ms) 67: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksPositive 67: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksPositive (0 ms) 67: [ RUN ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive 67: [ OK ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive (0 ms) 67: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksNegative 67: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksNegative (0 ms) 67: [ RUN ] IndexBlockTest.ChecksGroupForCompleteElementsTrivial 67: [ OK ] IndexBlockTest.ChecksGroupForCompleteElementsTrivial (0 ms) 67: [ RUN ] IndexBlockTest.ChecksGroupForCompleteResiduesPositive 67: [ OK ] IndexBlockTest.ChecksGroupForCompleteResiduesPositive (0 ms) 67: [ RUN ] IndexBlockTest.ChecksGroupForCompleteResiduesNegative 67: [ OK ] IndexBlockTest.ChecksGroupForCompleteResiduesNegative (0 ms) 67: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive 67: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 67: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 67: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) 67: [----------] 15 tests from IndexBlockTest (1 ms total) 67: 67: [----------] 11 tests from IndexMapTest 67: [ RUN ] IndexMapTest.InitializesAtomBlock 67: [ OK ] IndexMapTest.InitializesAtomBlock (0 ms) 67: [ RUN ] IndexMapTest.InitializesOrgIdGroupAtom 67: [ OK ] IndexMapTest.InitializesOrgIdGroupAtom (0 ms) 67: [ RUN ] IndexMapTest.InitializesOrgIdGroupSingle 67: [ OK ] IndexMapTest.InitializesOrgIdGroupSingle (0 ms) 67: [ RUN ] IndexMapTest.InitializesOrgIdGroupResidue 67: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (0 ms) 67: [ RUN ] IndexMapTest.InitializesOrgIdGroupMolecule 67: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (0 ms) 67: [ RUN ] IndexMapTest.InitializesOrgIdGroupAll 67: [ OK ] IndexMapTest.InitializesOrgIdGroupAll (0 ms) 67: [ RUN ] IndexMapTest.InitializesMoleculeBlock 67: [ OK ] IndexMapTest.InitializesMoleculeBlock (0 ms) 67: [ RUN ] IndexMapTest.MapsSingleBlock 67: [ OK ] IndexMapTest.MapsSingleBlock (0 ms) 67: [ RUN ] IndexMapTest.MapsResidueBlocks 67: [ OK ] IndexMapTest.MapsResidueBlocks (0 ms) 67: [ RUN ] IndexMapTest.MapsResidueBlocksWithMask 67: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 67: [ RUN ] IndexMapTest.HandlesMultipleRequests 67: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) 67: [----------] 11 tests from IndexMapTest (2 ms total) 67: 67: [----------] 3 tests from IndexGroupsAndNamesTest 67: [ RUN ] IndexGroupsAndNamesTest.containsNames 67: [ OK ] IndexGroupsAndNamesTest.containsNames (0 ms) 67: [ RUN ] IndexGroupsAndNamesTest.throwsWhenNameMissing 67: [ OK ] IndexGroupsAndNamesTest.throwsWhenNameMissing (0 ms) 67: [ RUN ] IndexGroupsAndNamesTest.groupIndicesCorrect 67: [ OK ] IndexGroupsAndNamesTest.groupIndicesCorrect (0 ms) 67: [----------] 3 tests from IndexGroupsAndNamesTest (0 ms total) 67: 67: [----------] 15 tests from NeighborhoodSearchTest 67: [ RUN ] NeighborhoodSearchTest.SimpleSearch 67: [ OK ] NeighborhoodSearchTest.SimpleSearch (9 ms) 67: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY 67: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (9 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchBox 67: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic 67: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (5 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC 67: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC 67: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox 67: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) 67: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 67: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch 67: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (23 ms) 67: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 67: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 67: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC 67: [ OK ] NeighborhoodSearchTest.HandlesNoPBC (0 ms) 67: [ RUN ] NeighborhoodSearchTest.HandlesNullPBC 67: [ OK ] NeighborhoodSearchTest.HandlesNullPBC (0 ms) 67: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 67: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 67: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions 67: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 67: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) 67: [----------] 15 tests from NeighborhoodSearchTest (58 ms total) 67: 67: [----------] 13 tests from PositionCalculationTest 67: [ RUN ] PositionCalculationTest.ComputesAtomPositions 67: [ OK ] PositionCalculationTest.ComputesAtomPositions (0 ms) 67: [ RUN ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex 67: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (0 ms) 67: [ RUN ] PositionCalculationTest.ComputesResidueCOGPositions 67: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (0 ms) 67: [ RUN ] PositionCalculationTest.ComputesResidueCOMPositions 67: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (0 ms) 67: [ RUN ] PositionCalculationTest.ComputesGroupCOGPositions 67: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (0 ms) 67: [ RUN ] PositionCalculationTest.ComputesGroupCOMPositions 67: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (0 ms) 67: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteWhole 67: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (0 ms) 67: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteMax 67: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteMax (0 ms) 67: [ RUN ] PositionCalculationTest.ComputesPositionMask 67: [ OK ] PositionCalculationTest.ComputesPositionMask (0 ms) 67: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms 67: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (0 ms) 67: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms2 67: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (0 ms) 67: [ RUN ] PositionCalculationTest.HandlesIdenticalStaticCalculations 67: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 67: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 67: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) 67: [----------] 13 tests from PositionCalculationTest (3 ms total) 67: 67: [----------] 33 tests from SelectionCollectionTest 67: [ RUN ] SelectionCollectionTest.HandlesNoSelections 67: [ OK ] SelectionCollectionTest.HandlesNoSelections (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType 67: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesVelocityAndForceRequests 67: [ OK ] SelectionCollectionTest.HandlesVelocityAndForceRequests (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry 67: [ OK ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry (0 ms) 67: [ RUN ] SelectionCollectionTest.ParsesSelectionsFromFile 67: [ OK ] SelectionCollectionTest.ParsesSelectionsFromFile (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesAtypicalWhitespace 67: [ OK ] SelectionCollectionTest.HandlesAtypicalWhitespace (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesInvalidRegularExpressions 67: [ OK ] SelectionCollectionTest.HandlesInvalidRegularExpressions (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue 67: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue2 67: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue2 (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue3 67: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue3 (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 67: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 67: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 67: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 67: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReference 67: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReference (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed 67: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup 67: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed 67: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 67: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 (0 ms) 67: [ RUN ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo 67: [ OK ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo (0 ms) 67: [ RUN ] SelectionCollectionTest.RecoversFromMissingAtomTypes 67: [ OK ] SelectionCollectionTest.RecoversFromMissingAtomTypes (0 ms) 67: [ RUN ] SelectionCollectionTest.RecoversFromMissingPDBInfo 67: [ OK ] SelectionCollectionTest.RecoversFromMissingPDBInfo (0 ms) 67: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation 67: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation (0 ms) 67: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation2 67: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation2 (0 ms) 67: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation3 67: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation3 (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets 67: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 67: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 67: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 67: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 (0 ms) 67: [ RUN ] SelectionCollectionTest.RetrieveValidSelection 67: [ OK ] SelectionCollectionTest.RetrieveValidSelection (0 ms) 67: [ RUN ] SelectionCollectionTest.RetrieveInvalidSelection 67: [ OK ] SelectionCollectionTest.RetrieveInvalidSelection (0 ms) 67: [ RUN ] SelectionCollectionTest.CanCopyEmptyCollection 67: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 67: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 67: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) 67: [----------] 33 tests from SelectionCollectionTest (10 ms total) 67: 67: [----------] 14 tests from SelectionCollectionInteractiveTest 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput 67: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (0 ms) 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation 67: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms) 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput 67: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (0 ms) 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput 67: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups 67: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (0 ms) 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections 67: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections (0 ms) 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus 67: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus (0 ms) 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus 67: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus (0 ms) 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus 67: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (0 ms) 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline 67: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (0 ms) 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections 67: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (0 ms) 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine 67: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (0 ms) 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput 67: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 67: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) 67: [----------] 14 tests from SelectionCollectionInteractiveTest (4 ms total) 67: 67: [----------] 70 tests from SelectionCollectionDataTest 67: [ RUN ] SelectionCollectionDataTest.HandlesAllNone 67: [ OK ] SelectionCollectionDataTest.HandlesAllNone (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr 67: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesResnr 67: [ OK ] SelectionCollectionDataTest.HandlesResnr (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesResIndex 67: [ OK ] SelectionCollectionDataTest.HandlesResIndex (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex 67: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesAtomname 67: [ OK ] SelectionCollectionDataTest.HandlesAtomname (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname 67: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype 67: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesChain 67: [ OK ] SelectionCollectionDataTest.HandlesChain (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesMass 67: [ OK ] SelectionCollectionDataTest.HandlesMass (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesCharge 67: [ OK ] SelectionCollectionDataTest.HandlesCharge (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc 67: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode 67: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy 67: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesBeta 67: [ OK ] SelectionCollectionDataTest.HandlesBeta (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesResname 67: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords 67: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue 67: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName 67: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords 67: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 67: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword 67: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 67: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword 67: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier 67: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier 67: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier 67: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) 67: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges 67: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) 67: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 67: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets 67: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 67: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections 67: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 67: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections 67: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed 67: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions 67: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers 67: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesWithinConstantPositions 67: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges 67: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges 67: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode 67: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching 67: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching 67: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean 67: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters 67: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions 67: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame 67: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords 67: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods 67: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions 67: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 67: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons 67: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions 67: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables 67: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables 67: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables 67: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier 67: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable 67: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables 67: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis 67: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables 67: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables 67: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables 67: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups 67: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups 67: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 67: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation 67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation 67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent 67: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) 67: [----------] 70 tests from SelectionCollectionDataTest (40 ms total) 67: 67: [----------] 17 tests from SelectionOptionTest 67: [ RUN ] SelectionOptionTest.ParsesSimpleSelection 67: [ OK ] SelectionOptionTest.ParsesSimpleSelection (0 ms) 67: [ RUN ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired 67: [ OK ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired (0 ms) 67: [ RUN ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired 67: [ OK ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired (0 ms) 67: [ RUN ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired 67: [ OK ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired (0 ms) 67: [ RUN ] SelectionOptionTest.ChecksEmptySelections 67: [ OK ] SelectionOptionTest.ChecksEmptySelections (0 ms) 67: [ RUN ] SelectionOptionTest.ChecksEmptyDelayedSelections 67: [ OK ] SelectionOptionTest.ChecksEmptyDelayedSelections (0 ms) 67: [ RUN ] SelectionOptionTest.HandlesTooManySelections 67: [ OK ] SelectionOptionTest.HandlesTooManySelections (0 ms) 67: [ RUN ] SelectionOptionTest.HandlesTooFewSelections 67: [ OK ] SelectionOptionTest.HandlesTooFewSelections (0 ms) 67: [ RUN ] SelectionOptionTest.HandlesDefaultSelectionText 67: [ OK ] SelectionOptionTest.HandlesDefaultSelectionText (0 ms) 67: [ RUN ] SelectionOptionTest.HandlesAdjuster 67: [ OK ] SelectionOptionTest.HandlesAdjuster (0 ms) 67: [ RUN ] SelectionOptionTest.HandlesDynamicWhenStaticRequiredWithAdjuster 67: [ OK ] SelectionOptionTest.HandlesDynamicWhenStaticRequiredWithAdjuster (0 ms) 67: [ RUN ] SelectionOptionTest.HandlesTooManySelectionsWithAdjuster 67: [ OK ] SelectionOptionTest.HandlesTooManySelectionsWithAdjuster (0 ms) 67: [ RUN ] SelectionOptionTest.HandlesTooFewSelectionsWithAdjuster 67: [ OK ] SelectionOptionTest.HandlesTooFewSelectionsWithAdjuster (0 ms) 67: [ RUN ] SelectionOptionTest.HandlesDelayedRequiredSelection 67: [ OK ] SelectionOptionTest.HandlesDelayedRequiredSelection (0 ms) 67: [ RUN ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections 67: [ OK ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections (0 ms) 67: [ RUN ] SelectionOptionTest.HandlesDelayedOptionalSelection 67: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 67: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 67: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) 67: [----------] 17 tests from SelectionOptionTest (4 ms total) 67: 67: [----------] 9 tests from SelectionFileOptionTest 67: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile 67: [ OK ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile (0 ms) 67: [ RUN ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions 67: [ OK ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions (0 ms) 67: [ RUN ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile 67: [ OK ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile (0 ms) 67: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFile 67: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFile (0 ms) 67: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet 67: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet (0 ms) 67: [ RUN ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile 67: [ OK ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile (0 ms) 67: [ RUN ] SelectionFileOptionTest.GivesErrorWithNoFile 67: [ OK ] SelectionFileOptionTest.GivesErrorWithNoFile (0 ms) 67: [ RUN ] SelectionFileOptionTest.GivesErrorWithNonExistentFile 67: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 67: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 67: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) 67: [----------] 9 tests from SelectionFileOptionTest (2 ms total) 67: 67: [----------] Global test environment tear-down 67: [==========] 201 tests from 11 test suites ran. (129 ms total) 67: [ PASSED ] 201 tests. 67/96 Test #67: SelectionUnitTests ........................... Passed 0.43 sec test 68 Start 68: MdrunOutputTests 68: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-output-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunOutputTests.xml" 68: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 68: Test timeout computed to be: 600 68: [==========] Running 12 tests from 5 test suites. 68: [----------] Global test environment set-up. 68: [----------] 1 test from MdrunTest 68: [ RUN ] MdrunTest.WritesHelp 68: [ OK ] MdrunTest.WritesHelp (24 ms) 68: [----------] 1 test from MdrunTest (24 ms total) 68: 68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group rest is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI process 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. 68: Setting the LD random seed to 2075914143 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.153 nm, buffer size 0.153 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.127 nm, buffer size 0.127 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.039 0.019 199.5 68: (ns/day) (hour/ns) 68: Performance: 8.868 2.706 68: Reading frame 0 time 0.000 68: # Atoms 6 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 68: 68: 68: Item #frames Timestep (ps) 68: Step 2 0.001 68: Time 2 0.001 68: Lambda 0 68: Coords 2 0.001 68: Velocities 0 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc 68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (25 ms) 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group rest is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI process 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. 68: Setting the LD random seed to -620876852 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.153 nm, buffer size 0.153 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.127 nm, buffer size 0.127 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.009 199.4 68: (ns/day) (hour/ns) 68: Performance: 18.584 1.291 68: Reading frame 0 time 0.000 68: # Atoms 6 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 68: 68: 68: Item #frames Timestep (ps) 68: Step 2 0.001 68: Time 2 0.001 68: Lambda 0 68: Coords 2 0.001 68: Velocities 0 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc 68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (14 ms) 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group rest is 9.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2_input.mdp]: 68: NVE simulation: will use the initial temperature of 2573.591 K for 68: determining the Verlet buffer size 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There were 2 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI process 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. 68: Setting the LD random seed to -428343655 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 2573.59 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.153 nm, buffer size 0.153 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.127 nm, buffer size 0.127 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.0 68: (ns/day) (hour/ns) 68: Performance: 19.362 1.240 68: Reading frame 0 time 0.000 68: # Atoms 3 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 68: 68: 68: Item #frames Timestep (ps) 68: Step 2 0.001 68: Time 2 0.001 68: Lambda 0 68: Coords 2 0.001 68: Velocities 0 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc 68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (13 ms) 68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (53 ms total) 68: 68: [----------] 2 tests from Argon12/OutputFiles 68: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI process 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.026 0.013 199.5 68: (ns/day) (hour/ns) 68: Performance: 112.635 0.213 68: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (17 ms) 68: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 68: that with the Verlet scheme, nstlist has no effect on the accuracy of 68: your simulation. 68: 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: 68: Setting nstcalcenergy (100) equal to nstenergy (4) 68: 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: 68: NVE simulation: will use the initial temperature of 68.810 K for 68: determining the Verlet buffer size 68: 68: 68: There were 3 NOTEs 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI process 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Argon' 68: 16 steps, 0.0 ps. 68: Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 68: 68: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.025 0.012 199.4 68: (ns/day) (hour/ns) 68: Performance: 118.416 0.203 68: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (16 ms) 68: [----------] 2 tests from Argon12/OutputFiles (34 ms total) 68: 68: [----------] 3 tests from MdrunCanWrite/Trajectories 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_0_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There was 1 NOTE 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 68: 68: Using 1 MPI process 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. 68: Setting the LD random seed to -806330753 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.040 nm, buffer size 0.040 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.031 nm, buffer size 0.031 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.028 0.014 199.4 68: (ns/day) (hour/ns) 68: Performance: 42.930 0.559 68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (19 ms) 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_1_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There was 1 NOTE 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 68: 68: Using 1 MPI process 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. 68: Setting the LD random seed to -1165361217 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.040 nm, buffer size 0.040 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.031 nm, buffer size 0.031 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.018 0.009 199.1 68: (ns/day) (hour/ns) 68: Performance: 65.562 0.366 68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (14 ms) 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_2_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There was 1 NOTE 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 68: 68: Using 1 MPI process 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. 68: Setting the LD random seed to 1878982635 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.040 nm, buffer size 0.040 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.031 nm, buffer size 0.031 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.011 0.006 198.6 68: (ns/day) (hour/ns) 68: Performance: 105.882 0.227 68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (11 ms) 68: [----------] 3 tests from MdrunCanWrite/Trajectories (45 ms total) 68: 68: [----------] 3 tests from MdrunCanWrite/NptTrajectories 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_0_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There was 1 NOTE 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 68: 68: Using 1 MPI process 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. 68: Setting the LD random seed to -16793626 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.040 nm, buffer size 0.040 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.031 nm, buffer size 0.031 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.017 0.009 198.7 68: (ns/day) (hour/ns) 68: Performance: 29.530 0.813 68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (13 ms) 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 68: 68: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: 68: The Berendsen barostat does not generate any strictly correct ensemble, 68: and should not be used for new production simulations (in our opinion). 68: We recommend using the C-rescale barostat instead. 68: 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There was 1 NOTE 68: 68: There was 1 WARNING 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 68: 68: Using 1 MPI process 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. 68: Setting the LD random seed to -270532629 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.040 nm, buffer size 0.040 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.031 nm, buffer size 0.031 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.011 0.005 198.4 68: (ns/day) (hour/ns) 68: Performance: 47.605 0.504 68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (10 ms) 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: 68: There was 1 NOTE 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 68: 68: Using 1 MPI process 68: Using 2 OpenMP threads 68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. 68: Setting the LD random seed to -101253397 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'Methanol' 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 1.040 nm, buffer size 0.040 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 1.031 nm, buffer size 0.031 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data 68: 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.044 0.022 199.6 68: (ns/day) (hour/ns) 68: Performance: 11.636 2.063 68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (27 ms) 68: [----------] 3 tests from MdrunCanWrite/NptTrajectories (52 ms total) 68: 68: [----------] Global test environment tear-down 68: [==========] 12 tests from 5 test suites ran. (331 ms total) 68: [ PASSED ] 12 tests. 68/96 Test #68: MdrunOutputTests ............................. Passed 0.63 sec test 69 Start 69: MdrunModulesTests 69: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-modules-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunModulesTests.xml" 69: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 69: Test timeout computed to be: 600 69: [==========] Running 15 tests from 3 test suites. 69: [----------] Global test environment set-up. 69: [----------] 9 tests from DensityFittingTest 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: 69: Steepest Descents: 69: Tolerance (Fmax) = 1.00000e+01 69: Number of steps = 2 69: 69: Energy minimization reached the maximum number of steps before the forces 69: reached the requested precision Fmax < 10. 69: 69: writing lowest energy coordinates. 69: 69: Steepest Descents did not converge to Fmax < 10 in 3 steps. 69: Potential Energy = -3.8565254e+03 69: Maximum force = 4.5099883e+03 on atom 3 69: Norm of force = 1.6816849e+03 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -33557714 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (6 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: 69: Steepest Descents: 69: Tolerance (Fmax) = 1.00000e+01 69: Number of steps = 2 69: 69: Energy minimization reached the maximum number of steps before the forces 69: reached the requested precision Fmax < 10. 69: 69: writing lowest energy coordinates. 69: 69: Steepest Descents did not converge to Fmax < 10 in 3 steps. 69: Potential Energy = -9.8207725e+03 69: Maximum force = 7.3954834e+03 on atom 2 69: Norm of force = 2.7825089e+03 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1430257737 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (4 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (0 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Overriding nsteps with value passed on the command line: 4 steps 69: 69: Using 1 MPI process 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: 69: Steepest Descents: 69: Tolerance (Fmax) = 1.00000e+01 69: Number of steps = 4 69: 69: Energy minimization reached the maximum number of steps before the forces 69: reached the requested precision Fmax < 10. 69: 69: writing lowest energy coordinates. 69: 69: Steepest Descents did not converge to Fmax < 10 in 5 steps. 69: Potential Energy = -5.4739302e+03 69: Maximum force = 6.1322041e+03 on atom 2 69: Norm of force = 1.7702155e+03 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -71424065 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (4 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (0 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: 69: Steepest Descents: 69: Tolerance (Fmax) = 1.00000e+01 69: Number of steps = 2 69: 69: Energy minimization reached the maximum number of steps before the forces 69: reached the requested precision Fmax < 10. 69: 69: writing lowest energy coordinates. 69: 69: Steepest Descents did not converge to Fmax < 10 in 3 steps. 69: Potential Energy = -3.8565254e+03 69: Maximum force = 4.5099883e+03 on atom 3 69: Norm of force = 1.6816849e+03 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -83918849 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (4 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: 69: Steepest Descents: 69: Tolerance (Fmax) = 1.00000e+01 69: Number of steps = 2 69: 69: Energy minimization reached the maximum number of steps before the forces 69: reached the requested precision Fmax < 10. 69: 69: writing lowest energy coordinates. 69: 69: Steepest Descents did not converge to Fmax < 10 in 3 steps. 69: Potential Energy = -2.7138664e+04 69: Maximum force = 6.7827656e+03 on atom 2 69: Norm of force = 1.9608866e+03 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -402819185 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (4 ms) 69: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 69: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (0 ms) 69: [ RUN ] DensityFittingTest.CheckpointWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: 69: Setting nstcalcenergy (100) equal to nstenergy (2) 69: 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: 69: NVE simulation: will use the initial temperature of 68.810 K for 69: determining the Verlet buffer size 69: 69: 69: There were 2 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Argon' 69: 2 steps, 0.0 ps. 69: Setting the LD random seed to -1610744133 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 68.8096 K 69: 69: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.034 0.017 199.6 69: (ns/day) (hour/ns) 69: Performance: 15.260 1.573 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 69: Can not increase nstlist because an NVE ensemble is used 69: 69: Using 1 MPI process 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Argon' 69: 6 steps, 0.0 ps (continuing from step 2, 0.0 ps). 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.009 0.005 198.7 69: (ns/day) (hour/ns) 69: Performance: 90.516 0.265 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (28 ms) 69: [----------] 9 tests from DensityFittingTest (54 ms total) 69: 69: [----------] 4 tests from MimicTest 69: [ RUN ] MimicTest.OneQuantumMol 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 69: For a correct single-point energy evaluation with nsteps = 0, use 69: continuation = yes to avoid constraining the input coordinates. 69: 69: Generating 1-4 interactions: fudge = 0.5 69: Number of degrees of freedom in T-Coupling group rest is 21.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 69: NVE simulation with an initial temperature of zero: will use a Verlet 69: buffer of 10%. Check your energy drift! 69: 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro' 69: 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: 69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.000 0.000 183.9 69: (ns/day) (hour/ns) 69: Performance: 355.980 0.067 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2130688735 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: 69: Generated 10 of the 10 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] MimicTest.OneQuantumMol (5 ms) 69: [ RUN ] MimicTest.AllQuantumMol 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 69: For a correct single-point energy evaluation with nsteps = 0, use 69: continuation = yes to avoid constraining the input coordinates. 69: 69: Generating 1-4 interactions: fudge = 0.5 69: Number of degrees of freedom in T-Coupling group rest is 21.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 69: NVE simulation with an initial temperature of zero: will use a Verlet 69: buffer of 10%. Check your energy drift! 69: 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro' 69: 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: 69: NOTE: 25 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.000 0.000 182.8 69: (ns/day) (hour/ns) 69: Performance: 359.155 0.067 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1945923391 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: 69: Generated 10 of the 10 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] MimicTest.AllQuantumMol (5 ms) 69: [ RUN ] MimicTest.TwoQuantumMol 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 69: For a correct single-point energy evaluation with nsteps = 0, use 69: continuation = yes to avoid constraining the input coordinates. 69: 69: Generating 1-4 interactions: fudge = 0.5 69: Number of degrees of freedom in T-Coupling group rest is 21.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 69: NVE simulation with an initial temperature of zero: will use a Verlet 69: buffer of 10%. Check your energy drift! 69: 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro' 69: 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: 69: NOTE: 21 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.000 0.000 183.2 69: (ns/day) (hour/ns) 69: Performance: 376.311 0.064 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -33694243 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: 69: Generated 10 of the 10 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] MimicTest.TwoQuantumMol (4 ms) 69: [ RUN ] MimicTest.BondCuts 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 69: For a correct single-point energy evaluation with nsteps = 0, use 69: continuation = yes to avoid constraining the input coordinates. 69: 69: Generating 1-4 interactions: fudge = 0.5 69: Number of degrees of freedom in T-Coupling group rest is 66.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 69: NVE simulation: will use the initial temperature of 300.368 K for 69: determining the Verlet buffer size 69: 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 3 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting md rerun 'UNNAMED in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 69: 69: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: 69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.001 0.000 189.4 69: (ns/day) (hour/ns) 69: Performance: 236.391 0.102 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1692385213 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: 69: Generated 2211 of the 2211 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K 69: 69: Calculated rlist for 1x1 atom pair-list as 1.048 nm, buffer size 0.048 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 1.036 nm, buffer size 0.036 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] MimicTest.BondCuts (10 ms) 69: [----------] 4 tests from MimicTest (25 ms total) 69: 69: [----------] 2 tests from WithIntegrator/ImdTest 69: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 69: Generating 1-4 interactions: fudge = 1 69: 69: NOTE 1 [file glycine_vacuo.top, line 12]: 69: The bond in molecule-type Glycine between atoms 1 N and 2 H1 has an 69: estimated oscillational period of 1.0e-02 ps, which is less than 10 times 69: the time step of 2.0e-03 ps. 69: Maybe you forgot to change the constraints mdp option. 69: 69: Group 'Heavy_Atoms' with 5 atoms can be activated for interactive molecular dynamics (IMD). 69: Number of degrees of freedom in T-Coupling group System is 27.00 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_0_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 2 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Changing nstlist from 10 to 25, rlist from 1.071 to 1.232 69: 69: Using 1 MPI process 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: 69: IMD: Enabled. This simulation will accept incoming IMD connections. 69: IMD: Pulling from IMD remote is enabled (-imdpull). 69: IMD: Setting port for connection requests to 0. 69: IMD: Setting up incoming socket. 69: IMD: Listening for IMD connection on port 59161. 69: IMD: -imdwait not set, starting simulation. 69: starting mdrun 'Glycine' 69: 2 steps, 0.0 ps. 69: Setting the LD random seed to 1467547613 69: 69: Generated 20503 of the 20503 non-bonded parameter combinations 69: 69: Generated 17396 of the 20503 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'Glycine' 69: 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/glycine_vacuo.gro', all velocities are zero 69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 69: 69: Calculated rlist for 1x1 atom pair-list as 1.093 nm, buffer size 0.093 nm 69: 69: Set rlist, assuming 4x4 atom pair-list, to 1.071 nm, buffer size 0.071 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.015 0.008 198.4 69: (ns/day) (hour/ns) 69: Performance: 67.840 0.354 69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (65 ms) 69: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: 69: Setting tcoupl from 'V-rescale' to 'no'. Temperature coupling does not 69: apply to steep. 69: 69: Generating 1-4 interactions: fudge = 1 69: Group 'Heavy_Atoms' with 5 atoms can be activated for interactive molecular dynamics (IMD). 69: Number of degrees of freedom in T-Coupling group System is 27.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 2 NOTEs 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads 69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: 69: IMD: Enabled. This simulation will accept incoming IMD connections. 69: IMD: Pulling from IMD remote is enabled (-imdpull). 69: IMD: Setting port for connection requests to 0. 69: IMD: Setting up incoming socket. 69: IMD: Listening for IMD connection on port 49007. 69: IMD: -imdwait not set, starting simulation. 69: 69: Steepest Descents: 69: Tolerance (Fmax) = 1.00000e+01 69: Number of steps = 2 69: 69: Energy minimization reached the maximum number of steps before the forces 69: reached the requested precision Fmax < 10. 69: 69: writing lowest energy coordinates. 69: 69: Steepest Descents did not converge to Fmax < 10 in 3 steps. 69: Potential Energy = 1.1977064e+03 69: Maximum force = 1.7794877e+04 on atom 9 69: Norm of force = 7.8732901e+03 69: Setting the LD random seed to -271130697 69: 69: Generated 20503 of the 20503 non-bonded parameter combinations 69: 69: Generated 17396 of the 20503 1-4 parameter combinations 69: 69: Excluding 3 bonded neighbours molecule type 'Glycine' 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (54 ms) 69: [----------] 2 tests from WithIntegrator/ImdTest (120 ms total) 69: 69: [----------] Global test environment tear-down 69: [==========] 15 tests from 3 test suites ran. (264 ms total) 69: [ PASSED ] 15 tests. 69/96 Test #69: MdrunModulesTests ............................ Passed 0.56 sec test 70 Start 70: MdrunIOTests 70: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-io-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunIOTests.xml" 70: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 70: Test timeout computed to be: 600 70: [==========] Running 76 tests from 13 test suites. 70: [----------] Global test environment set-up. 70: [----------] 9 tests from GromppTest 70: [ RUN ] GromppTest.EmptyMdpFileWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_EmptyMdpFileWorks_input.mdp]: 70: For a correct single-point energy evaluation with nsteps = 0, use 70: continuation = yes to avoid constraining the input coordinates. 70: 70: Number of degrees of freedom in T-Coupling group rest is 12.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_EmptyMdpFileWorks_input.mdp]: 70: NVE simulation: will use the initial temperature of 1046.791 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_EmptyMdpFileWorks_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 3 NOTEs 70: Setting the LD random seed to -269684009 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'Methanol' 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 70: 70: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 70: 70: Calculated rlist for 1x1 atom pair-list as 1.089 nm, buffer size 0.089 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: [ OK ] GromppTest.EmptyMdpFileWorks (3 ms) 70: [ RUN ] GromppTest.SimulatedAnnealingWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: 70: For a correct single-point energy evaluation with nsteps = 0, use 70: continuation = yes to avoid constraining the input coordinates. 70: 70: Simulated annealing for group rest: Periodic, 4 timepoints 70: Time (ps) Temperature (K) 70: 0.0 298.0 70: 2.0 320.0 70: 4.0 320.0 70: 6.0 298.0 70: Number of degrees of freedom in T-Coupling group rest is 12.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: 70: NVE simulation: will use the initial temperature of 1046.791 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 3 NOTEs 70: Setting the LD random seed to -27918401 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'Methanol' 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 70: 70: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 70: 70: Calculated rlist for 1x1 atom pair-list as 1.089 nm, buffer size 0.089 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: [ OK ] GromppTest.SimulatedAnnealingWorks (3 ms) 70: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: 70: For a correct single-point energy evaluation with nsteps = 0, use 70: continuation = yes to avoid constraining the input coordinates. 70: 70: Simulated annealing for group Methanol: Single, 3 timepoints 70: Time (ps) Temperature (K) 70: 0.0 298.0 70: 3.0 280.0 70: 6.0- 270.0 70: Simulated annealing for group SOL: Periodic, 4 timepoints 70: Time (ps) Temperature (K) 70: 0.0 298.0 70: 2.0 320.0 70: 4.0 320.0 70: 6.0 298.0 70: Number of degrees of freedom in T-Coupling group Methanol is 7.20 70: Number of degrees of freedom in T-Coupling group SOL is 4.80 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: 70: NVE simulation: will use the initial temperature of 1046.791 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 3 NOTEs 70: Setting the LD random seed to -218153477 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'Methanol' 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 70: 70: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 70: 70: Calculated rlist for 1x1 atom pair-list as 1.089 nm, buffer size 0.089 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (3 ms) 70: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError 70: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (0 ms) 70: [ RUN ] GromppTest.HandlesMaxwarn 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: 70: For a correct single-point energy evaluation with nsteps = 0, use 70: continuation = yes to avoid constraining the input coordinates. 70: 70: 70: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: 70: The Berendsen thermostat does not generate the correct kinetic energy 70: distribution, and should not be used for new production simulations (in 70: our opinion). We would recommend the V-rescale thermostat. 70: 70: Number of degrees of freedom in T-Coupling group System is 12.00 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 2 NOTEs 70: 70: There was 1 WARNING 70: Setting the LD random seed to -6291970 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'Methanol' 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 70: 70: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 1.040 nm, buffer size 0.040 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 1.031 nm, buffer size 0.031 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: [ OK ] GromppTest.HandlesMaxwarn (3 ms) 70: [ RUN ] GromppTest.MaxwarnShouldBePositive 70: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 70: [ RUN ] GromppTest.ValidTransformationCoord 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: 70: For a correct single-point energy evaluation with nsteps = 0, use 70: continuation = yes to avoid constraining the input coordinates. 70: 70: Pull group 1 'SOL' has 3 atoms 70: Pull group 2 'Methanol' has 3 atoms 70: Number of degrees of freedom in T-Coupling group rest is 12.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: 70: NVE simulation: will use the initial temperature of 1046.791 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: Pull group natoms pbc atom distance at start reference at t=0 70: 1 3 5 70: 2 3 2 0.613 nm 0.000 nm 70: 1 3 5 70: 2 3 2 0.613 nm 0.000 nm 70: 70: There were 3 NOTEs 70: Setting the LD random seed to -101191763 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'Methanol' 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 70: 70: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 70: 70: Calculated rlist for 1x1 atom pair-list as 1.089 nm, buffer size 0.089 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: [ OK ] GromppTest.ValidTransformationCoord (3 ms) 70: [ RUN ] GromppTest.InvalidTransformationCoord 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: 70: For a correct single-point energy evaluation with nsteps = 0, use 70: continuation = yes to avoid constraining the input coordinates. 70: 70: Pull group 1 'SOL' has 3 atoms 70: Pull group 2 'Methanol' has 3 atoms 70: Number of degrees of freedom in T-Coupling group rest is 12.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: 70: NVE simulation: will use the initial temperature of 1046.791 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: Pull group natoms pbc atom distance at start reference at t=0 70: 1 3 5 70: 2 3 2 0.613 nm 0.000 nm 70: 1 3 5 70: 2 3 2 Setting the LD random seed to -8927891 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'Methanol' 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 70: 70: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 70: 70: Calculated rlist for 1x1 atom pair-list as 1.089 nm, buffer size 0.089 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) 70: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic 70: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (0 ms) 70: [----------] 9 tests from GromppTest (22 ms total) 70: 70: [----------] 6 tests from MdrunTerminationTest 70: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There was 1 NOTE 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. 70: Setting the LD random seed to -281293874 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 1.032 nm, buffer size 0.032 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.014 0.007 198.7 70: (ns/day) (hour/ns) 70: Performance: 37.179 0.646 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 4 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 70: Input file: 70: Run start step 0 70: Run start time 0 ps 70: Step to be made during run 2 70: Runtime for the run 0.002 ps 70: Run end step 2 70: Run end time 0.002 ps 70: 70: 70: Output file: 70: Run start step 0 70: Run start time 0 ps 70: Step to be made during run 4 70: Runtime for the run 0.004 ps 70: Run end step 4 70: Run end time 0.004 ps 70: 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.006 0.003 197.2 70: (ns/day) (hour/ns) 70: Performance: 83.391 0.288 70: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (18 ms) 70: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There was 1 NOTE 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 1, rlist from 1.032 to 1 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 100 steps, 0.1 ps. 70: 70: Step 3: Run time exceeded 0.000 hours, will terminate the run within 200 steps 70: Setting the LD random seed to -1073872993 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 1.032 nm, buffer size 0.032 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: NOTE: 27 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.019 0.010 199.0 70: (ns/day) (hour/ns) 70: Performance: 916.404 0.026 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 102 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). 70: Input file: 70: Run start step 0 70: Run start time 0 ps 70: Step to be made during run 100 70: Runtime for the run 0.1 ps 70: Run end step 100 70: Run end time 0.1 ps 70: 70: 70: Output file: 70: Run start step 0 70: Run start time 0 ps 70: Step to be made during run 102 70: Runtime for the run 0.102 ps 70: Run end step 102 70: Run end time 0.102 ps 70: 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.005 0.003 196.5 70: (ns/day) (hour/ns) 70: Performance: 97.784 0.245 70: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (19 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There was 1 NOTE 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. 70: Setting the LD random seed to -604119809 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 1.032 nm, buffer size 0.032 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.009 0.005 198.0 70: (ns/day) (hour/ns) 70: Performance: 55.414 0.433 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 4 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 70: Input file: 70: Run start step 0 70: Run start time 0 ps 70: Step to be made during run 2 70: Runtime for the run 0.002 ps 70: Run end step 2 70: Run end time 0.002 ps 70: 70: 70: Output file: 70: Run start step 0 70: Run start time 0 ps 70: Step to be made during run 4 70: Runtime for the run 0.004 ps 70: Run end step 4 70: Run end time 0.004 ps 70: 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.010 0.005 199.0 70: (ns/day) (hour/ns) 70: Performance: 52.323 0.459 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 6 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 6 steps, 0.0 ps (continuing from step 4, 0.0 ps). 70: Input file: 70: Run start step 0 70: Run start time 0 ps 70: Step to be made during run 4 70: Runtime for the run 0.004 ps 70: Run end step 4 70: Run end time 0.004 ps 70: 70: 70: Output file: 70: Run start step 0 70: Run start time 0 ps 70: Step to be made during run 6 70: Runtime for the run 0.006 ps 70: Run end step 6 70: Run end time 0.006 ps 70: 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.011 0.005 199.0 70: (ns/day) (hour/ns) 70: Performance: 48.806 0.492 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 8 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps (continuing from step 6, 0.0 ps). 70: Input file: 70: Run start step 0 70: Run start time 0 ps 70: Step to be made during run 6 70: Runtime for the run 0.006 ps 70: Run end step 6 70: Run end time 0.006 ps 70: 70: 70: Output file: 70: Run start step 0 70: Run start time 0 ps 70: Step to be made during run 8 70: Runtime for the run 0.008 ps 70: Run end step 8 70: Run end time 0.008 ps 70: 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.009 0.004 198.9 70: (ns/day) (hour/ns) 70: Performance: 58.007 0.414 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: NOTE: 21 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.000 0.000 172.9 70: (ns/day) (hour/ns) 70: Performance: 435.039 0.055 70: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (34 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There was 1 NOTE 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. 70: Setting the LD random seed to -1591537 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 1.032 nm, buffer size 0.032 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.009 0.005 197.9 70: (ns/day) (hour/ns) 70: Performance: 56.207 0.427 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 4 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. 70: Input file: 70: Run start step 0 70: Run start time 0 ps 70: Step to be made during run 2 70: Runtime for the run 0.002 ps 70: Run end step 2 70: Run end time 0.002 ps 70: 70: 70: Output file: 70: Run start step 0 70: Run start time 0 ps 70: Step to be made during run 4 70: Runtime for the run 0.004 ps 70: Run end step 4 70: Run end time 0.004 ps 70: 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.007 198.7 70: (ns/day) (hour/ns) 70: Performance: 64.960 0.369 70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (19 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There was 1 NOTE 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. 70: Setting the LD random seed to -183048321 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 1.032 nm, buffer size 0.032 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.008 0.004 197.8 70: (ns/day) (hour/ns) 70: Performance: 62.668 0.383 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 4 70: Input file: 70: Run start step 0 70: Run start time 0 ps 70: Step to be made during run 2 70: Runtime for the run 0.002 ps 70: Run end step 2 70: Run end time 0.002 ps 70: 70: 70: Output file: 70: Run start step 0 70: Run start time 0 ps 70: Step to be made during run 4 70: Runtime for the run 0.004 ps 70: Run end step 4 70: Run end time 0.004 ps 70: 70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (9 ms) 70: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There was 1 NOTE 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. 70: Setting the LD random seed to -855769122 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 1.032 nm, buffer size 0.032 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.009 0.005 198.0 70: (ns/day) (hour/ns) 70: Performance: 55.074 0.436 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 4 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 70: Input file: 70: Run start step 0 70: Run start time 0 ps 70: Step to be made during run 2 70: Runtime for the run 0.002 ps 70: Run end step 2 70: Run end time 0.002 ps 70: 70: 70: Output file: 70: Run start step 0 70: Run start time 0 ps 70: Step to be made during run 4 70: Runtime for the run 0.004 ps 70: Run end step 4 70: Run end time 0.004 ps 70: 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.010 0.005 198.9 70: (ns/day) (hour/ns) 70: Performance: 53.235 0.451 70: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (17 ms) 70: [----------] 6 tests from MdrunTerminationTest (118 ms total) 70: 70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 70: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0_input.mdp]: 70: NVE simulation: will use the initial temperature of 2573.591 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 16 steps, 0.0 ps. 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.906 nm, buffer size 0.206 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.892 nm, buffer size 0.192 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.006 198.5 70: (ns/day) (hour/ns) 70: Performance: 230.294 0.104 70: trr version: GMX_trn_file (single precision) 70: 70: 70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (10 ms) 70: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: 70: NVE simulation: will use the initial temperature of 2573.591 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 16 steps, 0.0 ps. 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.906 nm, buffer size 0.206 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.892 nm, buffer size 0.192 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.016 0.008 199.3 70: (ns/day) (hour/ns) 70: Performance: 177.990 0.135 70: 70: 70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (13 ms) 70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (24 ms total) 70: 70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: NVE simulation: will use the initial temperature of 68.810 K for 70: determining the Verlet buffer size 70: 70: 70: There were 3 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: NVE simulation: will use the initial temperature of 68.810 K for 70: determining the Verlet buffer size 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.006 198.5 70: (ns/day) (hour/ns) 70: Performance: 229.445 0.105 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.006 198.5 70: (ns/day) (hour/ns) 70: Performance: 120.966 0.198 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.016 0.008 198.8 70: (ns/day) (hour/ns) 70: Performance: 97.913 0.245 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (31 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: NVE simulation: will use the initial temperature of 68.810 K for 70: determining the Verlet buffer size 70: 70: 70: There were 3 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: NVE simulation: will use the initial temperature of 68.810 K for 70: determining the Verlet buffer size 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 68.8096 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 68.8096 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.017 0.008 198.9 70: (ns/day) (hour/ns) 70: Performance: 175.181 0.137 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.007 198.6 70: (ns/day) (hour/ns) 70: Performance: 115.594 0.208 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.014 0.007 198.6 70: (ns/day) (hour/ns) 70: Performance: 108.785 0.221 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (33 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: NVE simulation: will use the initial temperature of 68.810 K for 70: determining the Verlet buffer size 70: 70: 70: There were 3 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: NVE simulation: will use the initial temperature of 68.810 K for 70: determining the Verlet buffer size 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.006 199.2 70: (ns/day) (hour/ns) 70: Performance: 226.868 0.106 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.006 199.2 70: (ns/day) (hour/ns) 70: Performance: 122.562 0.196 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.012 0.006 198.6 70: (ns/day) (hour/ns) 70: Performance: 129.651 0.185 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (29 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: NVE simulation: will use the initial temperature of 68.810 K for 70: determining the Verlet buffer size 70: 70: 70: There were 3 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: NVE simulation: will use the initial temperature of 68.810 K for 70: determining the Verlet buffer size 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 68.8096 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 68.8096 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.014 0.007 199.3 70: (ns/day) (hour/ns) 70: Performance: 215.964 0.111 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.007 199.2 70: (ns/day) (hour/ns) 70: Performance: 118.076 0.203 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.006 198.7 70: (ns/day) (hour/ns) 70: Performance: 121.720 0.197 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (30 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.713 nm, buffer size 0.013 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.713 nm, buffer size 0.013 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.007 198.8 70: (ns/day) (hour/ns) 70: Performance: 219.629 0.109 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.014 0.007 198.8 70: (ns/day) (hour/ns) 70: Performance: 108.460 0.221 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.012 0.006 198.6 70: (ns/day) (hour/ns) 70: Performance: 130.106 0.184 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (30 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.711 nm, buffer size 0.011 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.709 nm, buffer size 0.009 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.711 nm, buffer size 0.011 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.709 nm, buffer size 0.009 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.014 0.007 198.9 70: (ns/day) (hour/ns) 70: Performance: 210.698 0.114 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.006 199.1 70: (ns/day) (hour/ns) 70: Performance: 121.380 0.198 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.012 0.006 198.5 70: (ns/day) (hour/ns) 70: Performance: 133.618 0.180 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (30 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.014 0.007 199.0 70: (ns/day) (hour/ns) 70: Performance: 206.454 0.116 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.006 198.7 70: (ns/day) (hour/ns) 70: Performance: 122.158 0.196 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.006 198.7 70: (ns/day) (hour/ns) 70: Performance: 122.950 0.195 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (30 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.007 198.7 70: (ns/day) (hour/ns) 70: Performance: 225.845 0.106 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.012 0.006 198.6 70: (ns/day) (hour/ns) 70: Performance: 127.233 0.189 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.014 0.007 198.8 70: (ns/day) (hour/ns) 70: Performance: 111.998 0.214 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (30 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 70: NVE simulation: will use the initial temperature of 2573.591 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 70: NVE simulation: will use the initial temperature of 2573.591 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 16 steps, 0.0 ps. 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.906 nm, buffer size 0.206 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.892 nm, buffer size 0.192 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.906 nm, buffer size 0.206 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.892 nm, buffer size 0.192 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.016 0.008 198.8 70: (ns/day) (hour/ns) 70: Performance: 178.031 0.135 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.006 198.5 70: (ns/day) (hour/ns) 70: Performance: 122.792 0.195 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.011 0.006 197.9 70: (ns/day) (hour/ns) 70: Performance: 140.952 0.170 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (31 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 70: NVE simulation: will use the initial temperature of 2573.591 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 70: NVE simulation: will use the initial temperature of 2573.591 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 16 steps, 0.0 ps. 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 2573.59 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.886 nm, buffer size 0.186 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.872 nm, buffer size 0.172 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 2573.59 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.886 nm, buffer size 0.186 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.872 nm, buffer size 0.172 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.011 0.006 198.3 70: (ns/day) (hour/ns) 70: Performance: 256.243 0.094 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.012 0.006 198.4 70: (ns/day) (hour/ns) 70: Performance: 129.774 0.185 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.012 0.006 198.9 70: (ns/day) (hour/ns) 70: Performance: 124.233 0.193 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (28 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 70: NVE simulation: will use the initial temperature of 2573.591 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 70: NVE simulation: will use the initial temperature of 2573.591 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 16 steps, 0.0 ps. 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.906 nm, buffer size 0.206 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.892 nm, buffer size 0.192 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.906 nm, buffer size 0.206 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.892 nm, buffer size 0.192 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.014 0.007 199.2 70: (ns/day) (hour/ns) 70: Performance: 203.683 0.118 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.012 0.006 199.1 70: (ns/day) (hour/ns) 70: Performance: 127.173 0.189 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.014 0.007 199.0 70: (ns/day) (hour/ns) 70: Performance: 107.736 0.223 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (31 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 70: NVE simulation: will use the initial temperature of 2573.591 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 70: NVE simulation: will use the initial temperature of 2573.591 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 16 steps, 0.0 ps. 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 2573.59 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.886 nm, buffer size 0.186 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.872 nm, buffer size 0.172 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 2573.59 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.886 nm, buffer size 0.186 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.872 nm, buffer size 0.172 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.017 0.009 199.4 70: (ns/day) (hour/ns) 70: Performance: 171.887 0.140 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.015 0.007 199.3 70: (ns/day) (hour/ns) 70: Performance: 104.128 0.230 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.016 0.008 199.1 70: (ns/day) (hour/ns) 70: Performance: 99.566 0.241 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (35 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 3 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 16 steps, 0.0 ps. 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.006 198.5 70: (ns/day) (hour/ns) 70: Performance: 228.908 0.105 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.006 198.5 70: (ns/day) (hour/ns) 70: Performance: 122.447 0.196 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.006 198.4 70: (ns/day) (hour/ns) 70: Performance: 123.066 0.195 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (30 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 3 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 16 steps, 0.0 ps. 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.730 nm, buffer size 0.030 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.730 nm, buffer size 0.030 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.016 0.008 198.8 70: (ns/day) (hour/ns) 70: Performance: 184.626 0.130 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.011 0.006 198.5 70: (ns/day) (hour/ns) 70: Performance: 139.386 0.172 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.012 0.006 198.3 70: (ns/day) (hour/ns) 70: Performance: 128.324 0.187 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (32 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 3 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 16 steps, 0.0 ps. 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.760 nm, buffer size 0.060 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.760 nm, buffer size 0.060 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.012 0.006 198.7 70: (ns/day) (hour/ns) 70: Performance: 238.783 0.101 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.012 0.006 199.1 70: (ns/day) (hour/ns) 70: Performance: 127.611 0.188 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.014 0.007 199.1 70: (ns/day) (hour/ns) 70: Performance: 107.011 0.224 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (30 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 3 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 16 steps, 0.0 ps. 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.757 nm, buffer size 0.057 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.752 nm, buffer size 0.052 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.757 nm, buffer size 0.057 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.752 nm, buffer size 0.052 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.012 0.006 199.1 70: (ns/day) (hour/ns) 70: Performance: 247.951 0.097 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.012 0.006 198.6 70: (ns/day) (hour/ns) 70: Performance: 125.293 0.192 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.014 0.007 198.7 70: (ns/day) (hour/ns) 70: Performance: 113.274 0.212 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (30 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file unknown]: 70: You are using constraints on all bonds, whereas the forcefield has been 70: parametrized only with constraints involving hydrogen atoms. We suggest 70: using constraints = h-bonds instead, this will also improve performance. 70: 70: Number of degrees of freedom in T-Coupling group System is 23.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 70: NVE simulation: will use the initial temperature of 456.887 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 70: There are 9 non-linear virtual site constructions. Their contribution to 70: the energy error is approximated. In most cases this does not affect the 70: error significantly. 70: 70: 70: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 6 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file unknown]: 70: You are using constraints on all bonds, whereas the forcefield has been 70: parametrized only with constraints involving hydrogen atoms. We suggest 70: using constraints = h-bonds instead, this will also improve performance. 70: 70: Number of degrees of freedom in T-Coupling group System is 23.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 70: NVE simulation: will use the initial temperature of 456.887 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 70: There are 9 non-linear virtual site constructions. Their contribution to 70: the energy error is approximated. In most cases this does not affect the 70: error significantly. 70: 70: 70: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 6 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 16 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 70: 70: turning all bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 70: 70: Cleaning up constraints and constant bonded interactions with virtual sites 70: 70: Removed 18 Angles with virtual sites, 21 left 70: 70: Removed 10 Proper Dih.s with virtual sites, 44 left 70: 70: Converted 15 Constraints with virtual sites to connections, 7 left 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.742 nm, buffer size 0.042 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.737 nm, buffer size 0.037 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 70: 70: turning all bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 70: 70: Cleaning up constraints and constant bonded interactions with virtual sites 70: 70: Removed 18 Angles with virtual sites, 21 left 70: 70: Removed 10 Proper Dih.s with virtual sites, 44 left 70: 70: Converted 15 Constraints with virtual sites to connections, 7 left 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.742 nm, buffer size 0.042 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.737 nm, buffer size 0.037 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.017 0.009 198.3 70: (ns/day) (hour/ns) 70: Performance: 172.706 0.139 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.014 0.007 198.7 70: (ns/day) (hour/ns) 70: Performance: 108.341 0.222 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.007 198.6 70: (ns/day) (hour/ns) 70: Performance: 116.699 0.206 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (47 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file unknown]: 70: You are using constraints on all bonds, whereas the forcefield has been 70: parametrized only with constraints involving hydrogen atoms. We suggest 70: using constraints = h-bonds instead, this will also improve performance. 70: 70: Number of degrees of freedom in T-Coupling group System is 23.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 70: NVE simulation: will use the initial temperature of 456.887 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 70: There are 9 non-linear virtual site constructions. Their contribution to 70: the energy error is approximated. In most cases this does not affect the 70: error significantly. 70: 70: 70: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 6 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file unknown]: 70: You are using constraints on all bonds, whereas the forcefield has been 70: parametrized only with constraints involving hydrogen atoms. We suggest 70: using constraints = h-bonds instead, this will also improve performance. 70: 70: Number of degrees of freedom in T-Coupling group System is 23.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 70: NVE simulation: will use the initial temperature of 456.887 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 70: There are 9 non-linear virtual site constructions. Their contribution to 70: the energy error is approximated. In most cases this does not affect the 70: error significantly. 70: 70: 70: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 6 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 16 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 70: 70: turning all bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 70: 70: Cleaning up constraints and constant bonded interactions with virtual sites 70: 70: Removed 18 Angles with virtual sites, 21 left 70: 70: Removed 10 Proper Dih.s with virtual sites, 44 left 70: 70: Converted 15 Constraints with virtual sites to connections, 7 left 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 456.887 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.731 nm, buffer size 0.031 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 70: 70: turning all bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 70: 70: Cleaning up constraints and constant bonded interactions with virtual sites 70: 70: Removed 18 Angles with virtual sites, 21 left 70: 70: Removed 10 Proper Dih.s with virtual sites, 44 left 70: 70: Converted 15 Constraints with virtual sites to connections, 7 left 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 456.887 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.731 nm, buffer size 0.031 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.020 0.010 198.6 70: (ns/day) (hour/ns) 70: Performance: 149.250 0.161 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.018 0.009 199.0 70: (ns/day) (hour/ns) 70: Performance: 86.532 0.277 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.007 198.4 70: (ns/day) (hour/ns) 70: Performance: 114.793 0.209 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (50 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file unknown]: 70: You are using constraints on all bonds, whereas the forcefield has been 70: parametrized only with constraints involving hydrogen atoms. We suggest 70: using constraints = h-bonds instead, this will also improve performance. 70: 70: Number of degrees of freedom in T-Coupling group System is 23.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 70: NVE simulation: will use the initial temperature of 456.887 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 70: There are 9 non-linear virtual site constructions. Their contribution to 70: the energy error is approximated. In most cases this does not affect the 70: error significantly. 70: 70: 70: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 6 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file unknown]: 70: You are using constraints on all bonds, whereas the forcefield has been 70: parametrized only with constraints involving hydrogen atoms. We suggest 70: using constraints = h-bonds instead, this will also improve performance. 70: 70: Number of degrees of freedom in T-Coupling group System is 23.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 70: NVE simulation: will use the initial temperature of 456.887 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 70: There are 9 non-linear virtual site constructions. Their contribution to 70: the energy error is approximated. In most cases this does not affect the 70: error significantly. 70: 70: 70: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 6 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 16 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 70: 70: turning all bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 70: 70: Cleaning up constraints and constant bonded interactions with virtual sites 70: 70: Removed 18 Angles with virtual sites, 21 left 70: 70: Removed 10 Proper Dih.s with virtual sites, 44 left 70: 70: Converted 15 Constraints with virtual sites to connections, 7 left 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.742 nm, buffer size 0.042 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.737 nm, buffer size 0.037 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 70: 70: turning all bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 70: 70: Cleaning up constraints and constant bonded interactions with virtual sites 70: 70: Removed 18 Angles with virtual sites, 21 left 70: 70: Removed 10 Proper Dih.s with virtual sites, 44 left 70: 70: Converted 15 Constraints with virtual sites to connections, 7 left 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.742 nm, buffer size 0.042 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.737 nm, buffer size 0.037 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.016 0.008 198.9 70: (ns/day) (hour/ns) 70: Performance: 177.263 0.135 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.016 0.008 198.9 70: (ns/day) (hour/ns) 70: Performance: 94.271 0.255 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.016 0.008 198.8 70: (ns/day) (hour/ns) 70: Performance: 96.723 0.248 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (49 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file unknown]: 70: You are using constraints on all bonds, whereas the forcefield has been 70: parametrized only with constraints involving hydrogen atoms. We suggest 70: using constraints = h-bonds instead, this will also improve performance. 70: 70: Number of degrees of freedom in T-Coupling group System is 23.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 70: NVE simulation: will use the initial temperature of 456.887 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 70: There are 9 non-linear virtual site constructions. Their contribution to 70: the energy error is approximated. In most cases this does not affect the 70: error significantly. 70: 70: 70: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 6 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file unknown]: 70: You are using constraints on all bonds, whereas the forcefield has been 70: parametrized only with constraints involving hydrogen atoms. We suggest 70: using constraints = h-bonds instead, this will also improve performance. 70: 70: Number of degrees of freedom in T-Coupling group System is 23.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 70: NVE simulation: will use the initial temperature of 456.887 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 70: There are 9 non-linear virtual site constructions. Their contribution to 70: the energy error is approximated. In most cases this does not affect the 70: error significantly. 70: 70: 70: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 6 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 16 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 70: 70: turning all bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 70: 70: Cleaning up constraints and constant bonded interactions with virtual sites 70: 70: Removed 18 Angles with virtual sites, 21 left 70: 70: Removed 10 Proper Dih.s with virtual sites, 44 left 70: 70: Converted 15 Constraints with virtual sites to connections, 7 left 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 456.887 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.731 nm, buffer size 0.031 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 70: 70: turning all bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 70: 70: Cleaning up constraints and constant bonded interactions with virtual sites 70: 70: Removed 18 Angles with virtual sites, 21 left 70: 70: Removed 10 Proper Dih.s with virtual sites, 44 left 70: 70: Converted 15 Constraints with virtual sites to connections, 7 left 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 456.887 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.731 nm, buffer size 0.031 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.017 0.009 198.9 70: (ns/day) (hour/ns) 70: Performance: 168.589 0.142 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.014 0.007 198.6 70: (ns/day) (hour/ns) 70: Performance: 110.346 0.217 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.015 0.008 198.8 70: (ns/day) (hour/ns) 70: Performance: 102.844 0.233 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (48 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file unknown]: 70: You are using constraints on all bonds, whereas the forcefield has been 70: parametrized only with constraints involving hydrogen atoms. We suggest 70: using constraints = h-bonds instead, this will also improve performance. 70: 70: Number of degrees of freedom in T-Coupling group System is 23.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 70: There are 9 non-linear virtual site constructions. Their contribution to 70: the energy error is approximated. In most cases this does not affect the 70: error significantly. 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 5 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file unknown]: 70: You are using constraints on all bonds, whereas the forcefield has been 70: parametrized only with constraints involving hydrogen atoms. We suggest 70: using constraints = h-bonds instead, this will also improve performance. 70: 70: Number of degrees of freedom in T-Coupling group System is 23.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 70: There are 9 non-linear virtual site constructions. Their contribution to 70: the energy error is approximated. In most cases this does not affect the 70: error significantly. 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 5 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 16 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 70: 70: turning all bonds into constraints... 70: 70: Cleaning up constraints and constant bonded interactions with virtual sites 70: 70: Removed 18 Angles with virtual sites, 21 left 70: 70: Removed 10 Proper Dih.s with virtual sites, 44 left 70: 70: Converted 15 Constraints with virtual sites to connections, 7 left 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.754 nm, buffer size 0.054 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 70: 70: turning all bonds into constraints... 70: 70: Cleaning up constraints and constant bonded interactions with virtual sites 70: 70: Removed 18 Angles with virtual sites, 21 left 70: 70: Removed 10 Proper Dih.s with virtual sites, 44 left 70: 70: Converted 15 Constraints with virtual sites to connections, 7 left 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.754 nm, buffer size 0.054 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.017 0.008 199.0 70: (ns/day) (hour/ns) 70: Performance: 176.557 0.136 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.007 198.7 70: (ns/day) (hour/ns) 70: Performance: 115.779 0.207 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.007 198.2 70: (ns/day) (hour/ns) 70: Performance: 116.063 0.207 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (66 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file unknown]: 70: You are using constraints on all bonds, whereas the forcefield has been 70: parametrized only with constraints involving hydrogen atoms. We suggest 70: using constraints = h-bonds instead, this will also improve performance. 70: 70: Number of degrees of freedom in T-Coupling group System is 23.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 70: There are 9 non-linear virtual site constructions. Their contribution to 70: the energy error is approximated. In most cases this does not affect the 70: error significantly. 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 5 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file unknown]: 70: You are using constraints on all bonds, whereas the forcefield has been 70: parametrized only with constraints involving hydrogen atoms. We suggest 70: using constraints = h-bonds instead, this will also improve performance. 70: 70: Number of degrees of freedom in T-Coupling group System is 23.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 70: There are 9 non-linear virtual site constructions. Their contribution to 70: the energy error is approximated. In most cases this does not affect the 70: error significantly. 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 5 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 70: 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 16 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 70: 70: turning all bonds into constraints... 70: 70: Cleaning up constraints and constant bonded interactions with virtual sites 70: 70: Removed 18 Angles with virtual sites, 21 left 70: 70: Removed 10 Proper Dih.s with virtual sites, 44 left 70: 70: Converted 15 Constraints with virtual sites to connections, 7 left 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.747 nm, buffer size 0.047 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 70: 70: turning all bonds into constraints... 70: 70: Cleaning up constraints and constant bonded interactions with virtual sites 70: 70: Removed 18 Angles with virtual sites, 21 left 70: 70: Removed 10 Proper Dih.s with virtual sites, 44 left 70: 70: Converted 15 Constraints with virtual sites to connections, 7 left 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.747 nm, buffer size 0.047 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.016 0.008 199.0 70: (ns/day) (hour/ns) 70: Performance: 178.016 0.135 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 70: 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.015 0.007 198.9 70: (ns/day) (hour/ns) 70: Performance: 103.886 0.231 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 70: 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.007 198.8 70: (ns/day) (hour/ns) 70: Performance: 116.799 0.205 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (130 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file unknown]: 70: You are using constraints on all bonds, whereas the forcefield has been 70: parametrized only with constraints involving hydrogen atoms. We suggest 70: using constraints = h-bonds instead, this will also improve performance. 70: 70: Number of degrees of freedom in T-Coupling group System is 23.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 70: There are 9 non-linear virtual site constructions. Their contribution to 70: the energy error is approximated. In most cases this does not affect the 70: error significantly. 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 5 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file unknown]: 70: You are using constraints on all bonds, whereas the forcefield has been 70: parametrized only with constraints involving hydrogen atoms. We suggest 70: using constraints = h-bonds instead, this will also improve performance. 70: 70: Number of degrees of freedom in T-Coupling group System is 23.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 70: There are 9 non-linear virtual site constructions. Their contribution to 70: the energy error is approximated. In most cases this does not affect the 70: error significantly. 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 5 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 16 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 70: 70: turning all bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 70: 70: Cleaning up constraints and constant bonded interactions with virtual sites 70: 70: Removed 18 Angles with virtual sites, 21 left 70: 70: Removed 10 Proper Dih.s with virtual sites, 44 left 70: 70: Converted 15 Constraints with virtual sites to connections, 7 left 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.733 nm, buffer size 0.033 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.729 nm, buffer size 0.029 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 70: 70: turning all bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 70: 70: Cleaning up constraints and constant bonded interactions with virtual sites 70: 70: Removed 18 Angles with virtual sites, 21 left 70: 70: Removed 10 Proper Dih.s with virtual sites, 44 left 70: 70: Converted 15 Constraints with virtual sites to connections, 7 left 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.733 nm, buffer size 0.033 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.729 nm, buffer size 0.029 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.021 0.010 199.2 70: (ns/day) (hour/ns) 70: Performance: 139.902 0.172 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.017 0.009 199.0 70: (ns/day) (hour/ns) 70: Performance: 89.757 0.267 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.015 0.008 198.3 70: (ns/day) (hour/ns) 70: Performance: 103.137 0.233 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (67 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file unknown]: 70: You are using constraints on all bonds, whereas the forcefield has been 70: parametrized only with constraints involving hydrogen atoms. We suggest 70: using constraints = h-bonds instead, this will also improve performance. 70: 70: Number of degrees of freedom in T-Coupling group System is 23.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 70: There are 9 non-linear virtual site constructions. Their contribution to 70: the energy error is approximated. In most cases this does not affect the 70: error significantly. 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 5 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: 70: NOTE 3 [file unknown]: 70: You are using constraints on all bonds, whereas the forcefield has been 70: parametrized only with constraints involving hydrogen atoms. We suggest 70: using constraints = h-bonds instead, this will also improve performance. 70: 70: Number of degrees of freedom in T-Coupling group System is 23.00 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 70: There are 9 non-linear virtual site constructions. Their contribution to 70: the energy error is approximated. In most cases this does not affect the 70: error significantly. 70: 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 5 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 70: 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 16 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 70: 70: turning all bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 70: 70: Cleaning up constraints and constant bonded interactions with virtual sites 70: 70: Removed 18 Angles with virtual sites, 21 left 70: 70: Removed 10 Proper Dih.s with virtual sites, 44 left 70: 70: Converted 15 Constraints with virtual sites to connections, 7 left 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.728 nm, buffer size 0.028 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.724 nm, buffer size 0.024 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 70: 70: turning all bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 70: 70: Cleaning up constraints and constant bonded interactions with virtual sites 70: 70: Removed 18 Angles with virtual sites, 21 left 70: 70: Removed 10 Proper Dih.s with virtual sites, 44 left 70: 70: Converted 15 Constraints with virtual sites to connections, 7 left 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.728 nm, buffer size 0.028 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.724 nm, buffer size 0.024 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.021 0.011 198.8 70: (ns/day) (hour/ns) 70: Performance: 137.636 0.174 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 70: 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.015 0.008 198.9 70: (ns/day) (hour/ns) 70: Performance: 99.923 0.240 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 70: 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine dipeptide in vacuo' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.023 0.012 198.9 70: (ns/day) (hour/ns) 70: Performance: 67.135 0.357 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (86 ms) 70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (1045 ms total) 70: 70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 79.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: NVE simulation: will use the initial temperature of 294.908 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 79.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: NVE simulation: will use the initial temperature of 294.908 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 16 steps, 0.0 ps. 70: Generated 2485 of the 2485 non-bonded parameter combinations 70: 70: Generated 2485 of the 2485 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'nonanol' 70: 70: turning H bonds into constraints... 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 2485 of the 2485 non-bonded parameter combinations 70: 70: Generated 2485 of the 2485 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'nonanol' 70: 70: turning H bonds into constraints... 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.019 0.010 198.4 70: (ns/day) (hour/ns) 70: Performance: 153.199 0.157 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.018 0.009 198.1 70: (ns/day) (hour/ns) 70: Performance: 87.491 0.274 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.020 0.010 198.8 70: (ns/day) (hour/ns) 70: Performance: 77.347 0.310 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (52 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 79.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: NVE simulation: will use the initial temperature of 294.908 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 79.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: NVE simulation: will use the initial temperature of 294.908 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 16 steps, 0.0 ps. 70: Generated 2485 of the 2485 non-bonded parameter combinations 70: 70: Generated 2485 of the 2485 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'nonanol' 70: 70: turning H bonds into constraints... 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 294.908 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.756 nm, buffer size 0.056 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 2485 of the 2485 non-bonded parameter combinations 70: 70: Generated 2485 of the 2485 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'nonanol' 70: 70: turning H bonds into constraints... 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 294.908 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.756 nm, buffer size 0.056 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.023 0.011 198.9 70: (ns/day) (hour/ns) 70: Performance: 129.642 0.185 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.018 0.009 198.1 70: (ns/day) (hour/ns) 70: Performance: 86.516 0.277 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.016 0.008 198.6 70: (ns/day) (hour/ns) 70: Performance: 94.195 0.255 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (52 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 79.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: NVE simulation: will use the initial temperature of 294.908 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 79.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: NVE simulation: will use the initial temperature of 294.908 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 16 steps, 0.0 ps. 70: Generated 2485 of the 2485 non-bonded parameter combinations 70: 70: Generated 2485 of the 2485 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'nonanol' 70: 70: turning H bonds into constraints... 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 2485 of the 2485 non-bonded parameter combinations 70: 70: Generated 2485 of the 2485 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'nonanol' 70: 70: turning H bonds into constraints... 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.024 0.012 199.5 70: (ns/day) (hour/ns) 70: Performance: 120.713 0.199 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.022 0.011 199.5 70: (ns/day) (hour/ns) 70: Performance: 69.146 0.347 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.022 0.011 199.1 70: (ns/day) (hour/ns) 70: Performance: 69.611 0.345 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (57 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 79.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: NVE simulation: will use the initial temperature of 294.908 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 79.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: NVE simulation: will use the initial temperature of 294.908 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 4 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 16 steps, 0.0 ps. 70: Generated 2485 of the 2485 non-bonded parameter combinations 70: 70: Generated 2485 of the 2485 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'nonanol' 70: 70: turning H bonds into constraints... 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 294.908 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.756 nm, buffer size 0.056 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 2485 of the 2485 non-bonded parameter combinations 70: 70: Generated 2485 of the 2485 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'nonanol' 70: 70: turning H bonds into constraints... 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 294.908 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.756 nm, buffer size 0.056 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.026 0.013 199.5 70: (ns/day) (hour/ns) 70: Performance: 111.694 0.215 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.022 0.011 199.5 70: (ns/day) (hour/ns) 70: Performance: 70.461 0.341 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.021 0.011 199.1 70: (ns/day) (hour/ns) 70: Performance: 73.958 0.325 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (58 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 79.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 3 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 79.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 16 steps, 0.0 ps. 70: Generated 2485 of the 2485 non-bonded parameter combinations 70: 70: Generated 2485 of the 2485 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'nonanol' 70: 70: turning H bonds into constraints... 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.732 nm, buffer size 0.032 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 2485 of the 2485 non-bonded parameter combinations 70: 70: Generated 2485 of the 2485 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'nonanol' 70: 70: turning H bonds into constraints... 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.736 nm, buffer size 0.036 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.732 nm, buffer size 0.032 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.022 0.011 199.1 70: (ns/day) (hour/ns) 70: Performance: 132.677 0.181 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.023 0.012 198.6 70: (ns/day) (hour/ns) 70: Performance: 67.577 0.355 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.018 0.009 198.9 70: (ns/day) (hour/ns) 70: Performance: 86.317 0.278 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (69 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 79.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 3 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 79.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 16 steps, 0.0 ps. 70: Generated 2485 of the 2485 non-bonded parameter combinations 70: 70: Generated 2485 of the 2485 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'nonanol' 70: 70: turning H bonds into constraints... 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 2485 of the 2485 non-bonded parameter combinations 70: 70: Generated 2485 of the 2485 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'nonanol' 70: 70: turning H bonds into constraints... 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.022 0.011 199.1 70: (ns/day) (hour/ns) 70: Performance: 130.196 0.184 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.017 0.009 198.1 70: (ns/day) (hour/ns) 70: Performance: 90.246 0.266 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.016 0.008 198.8 70: (ns/day) (hour/ns) 70: Performance: 94.866 0.253 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (148 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 79.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 3 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 79.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 16 steps, 0.0 ps. 70: Generated 2485 of the 2485 non-bonded parameter combinations 70: 70: Generated 2485 of the 2485 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'nonanol' 70: 70: turning H bonds into constraints... 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 2485 of the 2485 non-bonded parameter combinations 70: 70: Generated 2485 of the 2485 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'nonanol' 70: 70: turning H bonds into constraints... 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.021 0.010 199.0 70: (ns/day) (hour/ns) 70: Performance: 142.362 0.169 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.018 0.009 198.2 70: (ns/day) (hour/ns) 70: Performance: 87.115 0.275 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.018 0.009 198.6 70: (ns/day) (hour/ns) 70: Performance: 83.474 0.288 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (62 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 79.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 3 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 79.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.749 to 0.842 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 16 steps, 0.0 ps. 70: Generated 2485 of the 2485 non-bonded parameter combinations 70: 70: Generated 2485 of the 2485 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'nonanol' 70: 70: turning H bonds into constraints... 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.756 nm, buffer size 0.056 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 2485 of the 2485 non-bonded parameter combinations 70: 70: Generated 2485 of the 2485 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'nonanol' 70: 70: turning H bonds into constraints... 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.756 nm, buffer size 0.056 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.030 0.015 199.4 70: (ns/day) (hour/ns) 70: Performance: 98.100 0.245 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.749 to 0.842 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.018 0.009 198.3 70: (ns/day) (hour/ns) 70: Performance: 85.933 0.279 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.017 0.009 198.8 70: (ns/day) (hour/ns) 70: Performance: 88.490 0.271 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (71 ms) 70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (573 ms total) 70: 70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.006 198.5 70: (ns/day) (hour/ns) 70: Performance: 227.589 0.105 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.014 0.007 199.0 70: (ns/day) (hour/ns) 70: Performance: 107.233 0.224 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.016 0.008 198.8 70: (ns/day) (hour/ns) 70: Performance: 95.157 0.252 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (32 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.015 0.008 198.7 70: (ns/day) (hour/ns) 70: Performance: 191.204 0.126 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.012 0.006 199.0 70: (ns/day) (hour/ns) 70: Performance: 124.408 0.193 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.007 199.0 70: (ns/day) (hour/ns) 70: Performance: 118.682 0.202 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (31 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 70: 1 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 3 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 70: 1 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.015 0.007 199.1 70: (ns/day) (hour/ns) 70: Performance: 196.179 0.122 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.015 0.007 199.1 70: (ns/day) (hour/ns) 70: Performance: 104.753 0.229 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.006 197.8 70: (ns/day) (hour/ns) 70: Performance: 122.576 0.196 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (32 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 70: 1 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 3 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 70: 1 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.014 0.007 199.1 70: (ns/day) (hour/ns) 70: Performance: 206.461 0.116 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.014 0.007 199.1 70: (ns/day) (hour/ns) 70: Performance: 107.576 0.223 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.025 0.012 199.2 70: (ns/day) (hour/ns) 70: Performance: 62.682 0.383 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (37 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.017 0.008 199.5 70: (ns/day) (hour/ns) 70: Performance: 177.329 0.135 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.016 0.008 199.5 70: (ns/day) (hour/ns) 70: Performance: 96.743 0.248 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.019 0.010 199.0 70: (ns/day) (hour/ns) 70: Performance: 81.235 0.295 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (36 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.020 0.010 199.4 70: (ns/day) (hour/ns) 70: Performance: 147.192 0.163 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.019 0.010 199.4 70: (ns/day) (hour/ns) 70: Performance: 80.592 0.298 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.022 0.011 199.2 70: (ns/day) (hour/ns) 70: Performance: 70.247 0.342 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (41 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.020 0.010 199.2 70: (ns/day) (hour/ns) 70: Performance: 143.996 0.167 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.018 0.009 199.5 70: (ns/day) (hour/ns) 70: Performance: 86.617 0.277 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.021 0.010 199.4 70: (ns/day) (hour/ns) 70: Performance: 75.449 0.318 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (40 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-05 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.702 nm, buffer size 0.002 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.702 nm, buffer size 0.002 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.017 0.009 199.1 70: (ns/day) (hour/ns) 70: Performance: 172.716 0.139 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.018 0.009 199.3 70: (ns/day) (hour/ns) 70: Performance: 86.774 0.277 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.017 0.008 199.0 70: (ns/day) (hour/ns) 70: Performance: 92.743 0.259 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (37 ms) 70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (290 ms total) 70: 70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 70: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: NVE simulation: will use the initial temperature of 68.810 K for 70: determining the Verlet buffer size 70: 70: 70: There were 3 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: NVE simulation: will use the initial temperature of 68.810 K for 70: determining the Verlet buffer size 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.006 198.4 70: (ns/day) (hour/ns) 70: Performance: 229.582 0.105 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.006 198.4 70: (ns/day) (hour/ns) 70: Performance: 122.978 0.195 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.006 198.3 70: (ns/day) (hour/ns) 70: Performance: 121.857 0.197 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (30 ms) 70: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: NVE simulation: will use the initial temperature of 68.810 K for 70: determining the Verlet buffer size 70: 70: 70: There were 3 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: NVE simulation: will use the initial temperature of 68.810 K for 70: determining the Verlet buffer size 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.021 0.010 199.4 70: (ns/day) (hour/ns) 70: Performance: 140.646 0.171 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.024 0.012 199.5 70: (ns/day) (hour/ns) 70: Performance: 64.104 0.374 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.018 0.009 198.9 70: (ns/day) (hour/ns) 70: Performance: 87.792 0.273 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (42 ms) 70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (72 ms total) 70: 70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.014 0.007 198.5 70: (ns/day) (hour/ns) 70: Performance: 207.588 0.116 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.006 198.4 70: (ns/day) (hour/ns) 70: Performance: 122.484 0.196 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.014 0.007 198.5 70: (ns/day) (hour/ns) 70: Performance: 113.289 0.212 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (31 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.014 0.007 198.7 70: (ns/day) (hour/ns) 70: Performance: 214.088 0.112 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.006 198.4 70: (ns/day) (hour/ns) 70: Performance: 122.788 0.195 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.014 0.007 198.5 70: (ns/day) (hour/ns) 70: Performance: 112.481 0.213 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (30 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 70: 1 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 3 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 70: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 70: 1 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.015 0.007 198.5 70: (ns/day) (hour/ns) 70: Performance: 199.449 0.120 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.014 0.007 198.5 70: (ns/day) (hour/ns) 70: Performance: 108.698 0.221 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.014 0.007 198.5 70: (ns/day) (hour/ns) 70: Performance: 107.254 0.224 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (32 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 70: 1 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 3 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 70: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 70: 1 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.015 0.008 198.6 70: (ns/day) (hour/ns) 70: Performance: 190.707 0.126 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.012 0.006 198.8 70: (ns/day) (hour/ns) 70: Performance: 130.622 0.184 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.013 0.007 198.4 70: (ns/day) (hour/ns) 70: Performance: 118.868 0.202 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (31 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.019 0.009 199.4 70: (ns/day) (hour/ns) 70: Performance: 156.221 0.154 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.018 0.009 199.5 70: (ns/day) (hour/ns) 70: Performance: 88.426 0.271 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.019 0.009 199.0 70: (ns/day) (hour/ns) 70: Performance: 83.444 0.288 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (38 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.023 0.012 199.6 70: (ns/day) (hour/ns) 70: Performance: 127.015 0.189 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.020 0.010 199.4 70: (ns/day) (hour/ns) 70: Performance: 76.355 0.314 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.017 0.009 198.7 70: (ns/day) (hour/ns) 70: Performance: 89.280 0.269 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (41 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.017 0.009 199.3 70: (ns/day) (hour/ns) 70: Performance: 172.672 0.139 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.015 0.008 199.2 70: (ns/day) (hour/ns) 70: Performance: 103.274 0.232 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.018 0.009 198.2 70: (ns/day) (hour/ns) 70: Performance: 86.475 0.278 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (36 ms) 70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (244 ms total) 70: 70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 70: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: MTTK coupling is deprecated and will soon be removed 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 3 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: MTTK coupling is deprecated and will soon be removed 70: 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps. 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.035 0.017 199.6 70: (ns/day) (hour/ns) 70: Performance: 84.067 0.285 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.021 0.011 199.2 70: (ns/day) (hour/ns) 70: Performance: 73.284 0.327 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Argon' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.017 0.009 198.6 70: (ns/day) (hour/ns) 70: Performance: 89.503 0.268 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (48 ms) 70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (48 ms total) 70: 70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 70: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Pull group 1 'FirstWaterMolecule' has 3 atoms 70: Pull group 2 'SecondWaterMolecule' has 3 atoms 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: NVE simulation: will use the initial temperature of 2573.591 K for 70: determining the Verlet buffer size 70: 70: Pull group natoms pbc atom distance at start reference at t=0 70: 1 3 2 70: 2 3 5 1.112 nm 1.000 nm 70: 70: There were 3 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Pull group 1 'FirstWaterMolecule' has 3 atoms 70: Pull group 2 'SecondWaterMolecule' has 3 atoms 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: NVE simulation: will use the initial temperature of 2573.591 K for 70: determining the Verlet buffer size 70: 70: Pull group natoms pbc atom distance at start reference at t=0 70: 1 3 2 70: 2 3 5 1.112 nm 1.000 nm 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 16 steps, 0.0 ps. 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.877 nm, buffer size 0.177 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.862 nm, buffer size 0.162 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.877 nm, buffer size 0.177 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.862 nm, buffer size 0.162 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.021 0.011 198.5 70: (ns/day) (hour/ns) 70: Performance: 138.521 0.173 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.019 0.010 198.5 70: (ns/day) (hour/ns) 70: Performance: 81.310 0.295 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.020 0.010 198.3 70: (ns/day) (hour/ns) 70: Performance: 78.841 0.304 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (42 ms) 70: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Pull group 1 'FirstWaterMolecule' has 3 atoms 70: Pull group 2 'SecondWaterMolecule' has 3 atoms 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: NVE simulation: will use the initial temperature of 2573.591 K for 70: determining the Verlet buffer size 70: 70: Pull group natoms pbc atom distance at start reference at t=0 70: 1 3 2 70: 2 3 5 1.112 nm 1.000 nm 70: 70: There were 3 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Pull group 1 'FirstWaterMolecule' has 3 atoms 70: Pull group 2 'SecondWaterMolecule' has 3 atoms 70: Number of degrees of freedom in T-Coupling group System is 9.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: NVE simulation: will use the initial temperature of 2573.591 K for 70: determining the Verlet buffer size 70: 70: Pull group natoms pbc atom distance at start reference at t=0 70: 1 3 2 70: 2 3 5 1.112 nm 1.000 nm 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 16 steps, 0.0 ps. 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.877 nm, buffer size 0.177 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.862 nm, buffer size 0.162 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 3 of the 3 non-bonded parameter combinations 70: 70: Generated 3 of the 3 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.877 nm, buffer size 0.177 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.862 nm, buffer size 0.162 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.022 0.011 199.2 70: (ns/day) (hour/ns) 70: Performance: 133.836 0.179 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.024 0.012 199.3 70: (ns/day) (hour/ns) 70: Performance: 64.291 0.373 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.020 0.010 199.3 70: (ns/day) (hour/ns) 70: Performance: 75.731 0.317 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (45 ms) 70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (88 ms total) 70: 70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 70: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 70: Setting the AWH bias MC random seed to -1610701093 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Pull group 1 'C_&_r_1' has 1 atoms 70: Pull group 2 'N_&_r_2' has 1 atoms 70: Pull group 3 'CA' has 1 atoms 70: Pull group 4 'C_&_r_2' has 1 atoms 70: Pull group 5 'N_&_r_3' has 1 atoms 70: Number of degrees of freedom in T-Coupling group System is 51.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: Pull group natoms pbc atom distance at start reference at t=0 70: 1 1 0 70: 2 1 0 179.098 deg 0.000 deg 70: 2 1 0 70: 3 1 0 158.667 deg 0.000 deg 70: 70: There were 3 NOTEs 70: Setting the AWH bias MC random seed to -68486420 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Pull group 1 'C_&_r_1' has 1 atoms 70: Pull group 2 'N_&_r_2' has 1 atoms 70: Pull group 3 'CA' has 1 atoms 70: Pull group 4 'C_&_r_2' has 1 atoms 70: Pull group 5 'N_&_r_3' has 1 atoms 70: Number of degrees of freedom in T-Coupling group System is 51.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: Pull group natoms pbc atom distance at start reference at t=0 70: 1 1 0 70: 2 1 0 179.098 deg 0.000 deg 70: 2 1 0 70: 3 1 0 158.667 deg 0.000 deg 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 16 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.028 0.014 199.0 70: (ns/day) (hour/ns) 70: Performance: 106.060 0.226 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.023 0.012 198.9 70: (ns/day) (hour/ns) 70: Performance: 66.654 0.360 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.026 0.013 198.9 70: (ns/day) (hour/ns) 70: Performance: 60.319 0.398 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (69 ms) 70: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: Setting the AWH bias MC random seed to -1132482573 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Pull group 1 'C_&_r_1' has 1 atoms 70: Pull group 2 'N_&_r_2' has 1 atoms 70: Pull group 3 'CA' has 1 atoms 70: Pull group 4 'C_&_r_2' has 1 atoms 70: Pull group 5 'N_&_r_3' has 1 atoms 70: Number of degrees of freedom in T-Coupling group System is 51.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: Pull group natoms pbc atom distance at start reference at t=0 70: 1 1 0 70: 2 1 0 179.098 deg 0.000 deg 70: 2 1 0 70: 3 1 0 158.667 deg 0.000 deg 70: 70: There were 3 NOTEs 70: Setting the AWH bias MC random seed to -2106352676 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: Setting nstcalcenergy (100) equal to nstenergy (4) 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Pull group 1 'C_&_r_1' has 1 atoms 70: Pull group 2 'N_&_r_2' has 1 atoms 70: Pull group 3 'CA' has 1 atoms 70: Pull group 4 'C_&_r_2' has 1 atoms 70: Pull group 5 'N_&_r_3' has 1 atoms 70: Number of degrees of freedom in T-Coupling group System is 51.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: Pull group natoms pbc atom distance at start reference at t=0 70: 1 1 0 70: 2 1 0 179.098 deg 0.000 deg 70: 2 1 0 70: 3 1 0 158.667 deg 0.000 deg 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 16 steps, 0.0 ps. 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.027 0.014 199.0 70: (ns/day) (hour/ns) 70: Performance: 108.069 0.222 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.031 0.016 199.2 70: (ns/day) (hour/ns) 70: Performance: 49.934 0.481 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Alanine-dipeptide' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.024 0.012 198.9 70: (ns/day) (hour/ns) 70: Performance: 63.451 0.378 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (71 ms) 70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (140 ms total) 70: 70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 70: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 79.00 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 2 NOTEs 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of 70: your simulation. 70: 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 79.00 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 2 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 16 steps, 0.0 ps. 70: Generated 2485 of the 2485 non-bonded parameter combinations 70: 70: Generated 2485 of the 2485 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'nonanol' 70: 70: turning H bonds into constraints... 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: Generated 2485 of the 2485 non-bonded parameter combinations 70: 70: Generated 2485 of the 2485 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'nonanol' 70: 70: turning H bonds into constraints... 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 70: 70: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 70: 70: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.033 0.017 199.6 70: (ns/day) (hour/ns) 70: Performance: 88.507 0.271 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 8 steps, 0.0 ps. 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.027 0.014 199.5 70: (ns/day) (hour/ns) 70: Performance: 56.885 0.422 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun '30 atom system in water' 70: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.023 0.011 198.4 70: (ns/day) (hour/ns) 70: Performance: 67.819 0.354 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (76 ms) 70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (76 ms total) 70: 70: [----------] 3 tests from Checking/InitialConstraintsTest 70: [ RUN ] Checking/InitialConstraintsTest.Works/0 70: Number of degrees of freedom in T-Coupling group rest is 11.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_input.mdp]: 70: NVE simulation: will use the initial temperature of 1141.954 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 2 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. 70: Setting the LD random seed to -570992659 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'Methanol' 70: 70: turning H bonds into constraints... 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 70: 70: Determining Verlet buffer for a tolerance of 0.0001 kJ/mol/ps at 1141.95 K 70: 70: Calculated rlist for 1x1 atom pair-list as 1.126 nm, buffer size 0.126 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 1.110 nm, buffer size 0.110 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.010 0.005 197.5 70: (ns/day) (hour/ns) 70: Performance: 35.195 0.682 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (9 ms) 70: [ RUN ] Checking/InitialConstraintsTest.Works/1 70: Number of degrees of freedom in T-Coupling group rest is 11.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_input.mdp]: 70: NVE simulation: will use the initial temperature of 1141.954 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 2 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. 70: Setting the LD random seed to -51594290 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'Methanol' 70: 70: turning H bonds into constraints... 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 70: 70: Determining Verlet buffer for a tolerance of 0.0001 kJ/mol/ps at 1141.95 K 70: 70: Calculated rlist for 1x1 atom pair-list as 1.126 nm, buffer size 0.126 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 1.110 nm, buffer size 0.110 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.010 0.005 198.8 70: (ns/day) (hour/ns) 70: Performance: 34.539 0.695 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (9 ms) 70: [ RUN ] Checking/InitialConstraintsTest.Works/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: 70: Integrator method md-vv-avek is implemented primarily for validation 70: purposes; for molecular dynamics, you should probably be using md or 70: md-vv 70: 70: Number of degrees of freedom in T-Coupling group rest is 11.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: 70: NVE simulation: will use the initial temperature of 1141.954 K for 70: determining the Verlet buffer size 70: 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: 70: You are using a plain Coulomb cut-off, which might produce artifacts. 70: You might want to consider using PME electrostatics. 70: 70: 70: 70: There were 3 NOTEs 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: Using 2 OpenMP threads 70: 70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. 70: Setting the LD random seed to 1368965119 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'Methanol' 70: 70: turning H bonds into constraints... 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: 70: turning H bonds into constraints... 70: 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 70: 70: Determining Verlet buffer for a tolerance of 0.0001 kJ/mol/ps at 1141.95 K 70: 70: Calculated rlist for 1x1 atom pair-list as 1.126 nm, buffer size 0.126 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 1.110 nm, buffer size 0.110 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data 70: 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.008 0.004 197.4 70: (ns/day) (hour/ns) 70: Performance: 40.434 0.594 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (9 ms) 70: [----------] 3 tests from Checking/InitialConstraintsTest (28 ms total) 70: 70: [----------] Global test environment tear-down 70: [==========] 76 tests from 13 test suites ran. (3061 ms total) 70: [ PASSED ] 76 tests. 70/96 Test #70: MdrunIOTests ................................. Passed 3.36 sec test 71 Start 71: MdrunTestsOneRank 71: Test command: /usr/bin/mpiexec "-n" "1" "/build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-test" "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunTestsOneRank.xml" 71: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 71: Test timeout computed to be: 600 71: [==========] Running 29 tests from 8 test suites. 71: [----------] Global test environment set-up. 71: [----------] 1 test from CompelTest 71: [ RUN ] CompelTest.SwapCanRun 71: Setting the LD random seed to -597883169 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 330891 of the 330891 1-4 parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'Protein' 71: 71: turning all bonds into constraints... 71: 71: Excluding 3 bonded neighbours molecule type 'OCT' 71: 71: turning all bonds into constraints... 71: 71: Excluding 1 bonded neighbours molecule type 'NA' 71: 71: turning all bonds into constraints... 71: 71: Excluding 1 bonded neighbours molecule type 'CL' 71: 71: turning all bonds into constraints... 71: 71: Excluding 3 bonded neighbours molecule type 'Protein' 71: 71: Excluding 3 bonded neighbours molecule type 'OCT' 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: turning all bonds into constraints... 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/OctaneSandwich.gro' 71: Split0 group 'Ch0' contains 83 atoms. 71: Split1 group 'Ch1' contains 83 atoms. 71: Solvent group 'SOL' contains 11931 atoms. 71: Swap group 'NA+' contains 19 atoms. 71: Swap group 'CL-' contains 19 atoms. 71: Number of degrees of freedom in T-Coupling group System is 27869.00 71: 71: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 71: 71: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 71: Removing center of mass motion in the presence of position restraints 71: might cause artifacts. When you are using position restraints to 71: equilibrate a macro-molecule, the artifacts are usually negligible. 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: 71: There were 2 NOTEs 71: 71: This run will generate roughly 1 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Update groups can not be used for this system because there are three or more consecutively coupled constraints 71: 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: SWAP: Determining initial numbers of ions per compartment. 71: SWAP: Setting pointers for checkpoint writing 71: SWAP: Channel 0 flux history for ion type NA+ (charge 1): 0 molecules 71: SWAP: Channel 1 flux history for ion type NA+ (charge 1): 0 molecules 71: SWAP: Channel 0 flux history for ion type CL- (charge -1): 0 molecules 71: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 71: starting mdrun 'Channel_coco in octane membrane' 71: 2 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: NOTE: 36 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.201 0.101 199.9 71: (ns/day) (hour/ns) 71: Performance: 12.879 1.863 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 71: 71: Update groups can not be used for this system because there are three or more consecutively coupled constraints 71: 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: SWAP: Setting pointers for checkpoint writing 71: SWAP: Copying channel fluxes from checkpoint file data 71: SWAP: Channel 0 flux history for ion type NA+ (charge 1): 0 molecules 71: SWAP: Channel 1 flux history for ion type NA+ (charge 1): 0 molecules 71: SWAP: Channel 0 flux history for ion type CL- (charge -1): 0 molecules 71: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 71: starting mdrun 'Channel_coco in octane membrane' 71: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 71: 71: Writing final coordinates. 71: 71: NOTE: 22 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.140 0.070 199.8 71: (ns/day) (hour/ns) 71: Performance: 18.499 1.297 71: [ OK ] CompelTest.SwapCanRun (491 ms) 71: [----------] 1 test from CompelTest (491 ms total) 71: 71: [----------] 6 tests from BondedInteractionsTest 71: [ RUN ] BondedInteractionsTest.NormalBondWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: 71: Setting the LD random seed to 1476343628 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'butane' 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: 71: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 2 atoms are not bound by a potential or 71: constraint to any other atom in the same moleculetype. Although 71: technically this might not cause issues in a simulation, this often means 71: that the user forgot to add a bond/potential/constraint or put multiple 71: molecules in the same moleculetype definition by mistake. Run with -v to 71: get information for each atom. 71: 71: Number of degrees of freedom in T-Coupling group rest is 9.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_input.mdp]: 71: NVE simulation with an initial temperature of zero: will use a Verlet 71: buffer of 10%. Check your energy drift! 71: 71: 71: There were 3 NOTEs 71: 71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 71: 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: 71: NOTE: 24 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.000 0.000 184.8 71: (ns/day) (hour/ns) 71: Performance: 336.792 0.071 71: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: 71: Setting the LD random seed to 1547693555 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'butane' 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: 71: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 2 atoms are not bound by a potential or 71: constraint to any other atom in the same moleculetype. Although 71: technically this might not cause issues in a simulation, this often means 71: that the user forgot to add a bond/potential/constraint or put multiple 71: molecules in the same moleculetype definition by mistake. Run with -v to 71: get information for each atom. 71: 71: Number of degrees of freedom in T-Coupling group rest is 9.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 71: NVE simulation with an initial temperature of zero: will use a Verlet 71: buffer of 10%. Check your energy drift! 71: 71: 71: This run will generate roughly 0 Mb of data 71: 71: There were 3 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 71: 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: 71: NOTE: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.000 0.000 184.1 71: (ns/day) (hour/ns) 71: Performance: 379.861 0.063 71: [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) 71: [ RUN ] BondedInteractionsTest.NormalAngleWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: 71: Setting the LD random seed to 2134769623 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'butane' 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: 71: NOTE 2 [file BondedInteractionsTest_NormalAngleWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 4 atoms are not bound by a potential or 71: constraint to any other atom in the same moleculetype. Although 71: technically this might not cause issues in a simulation, this often means 71: that the user forgot to add a bond/potential/constraint or put multiple 71: molecules in the same moleculetype definition by mistake. Run with -v to 71: get information for each atom. 71: 71: Number of degrees of freedom in T-Coupling group rest is 9.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 71: NVE simulation with an initial temperature of zero: will use a Verlet 71: buffer of 10%. Check your energy drift! 71: 71: 71: There were 3 NOTEs 71: 71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 71: 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: 71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.000 0.000 184.4 71: (ns/day) (hour/ns) 71: Performance: 382.669 0.063 71: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: 71: Setting the LD random seed to -570434129 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'butane' 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: 71: NOTE 2 [file BondedInteractionsTest_TabulatedAngleWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 4 atoms are not bound by a potential or 71: constraint to any other atom in the same moleculetype. Although 71: technically this might not cause issues in a simulation, this often means 71: that the user forgot to add a bond/potential/constraint or put multiple 71: molecules in the same moleculetype definition by mistake. Run with -v to 71: get information for each atom. 71: 71: Number of degrees of freedom in T-Coupling group rest is 9.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 71: NVE simulation with an initial temperature of zero: will use a Verlet 71: buffer of 10%. Check your energy drift! 71: 71: 71: There were 3 NOTEs 71: 71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 71: 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: 71: NOTE: 22 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.000 0.000 183.5 71: (ns/day) (hour/ns) 71: Performance: 370.161 0.065 71: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) 71: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: 71: Setting the LD random seed to -1583809 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'butane' 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: 71: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 4 atoms are not bound by a potential or 71: constraint to any other atom in the same moleculetype. Although 71: technically this might not cause issues in a simulation, this often means 71: that the user forgot to add a bond/potential/constraint or put multiple 71: molecules in the same moleculetype definition by mistake. Run with -v to 71: get information for each atom. 71: 71: Number of degrees of freedom in T-Coupling group rest is 9.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 71: NVE simulation with an initial temperature of zero: will use a Verlet 71: buffer of 10%. Check your energy drift! 71: 71: 71: This run will generate roughly 0 Mb of data 71: 71: There were 3 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 71: 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: 71: NOTE: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.000 0.000 185.1 71: (ns/day) (hour/ns) 71: Performance: 365.679 0.066 71: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: 71: Setting the LD random seed to 2142075710 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'butane' 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: 71: NOTE 2 [file BondedInteractionsTest_TabulatedDihedralWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 4 atoms are not bound by a potential or 71: constraint to any other atom in the same moleculetype. Although 71: technically this might not cause issues in a simulation, this often means 71: that the user forgot to add a bond/potential/constraint or put multiple 71: molecules in the same moleculetype definition by mistake. Run with -v to 71: get information for each atom. 71: 71: Number of degrees of freedom in T-Coupling group rest is 9.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 71: NVE simulation with an initial temperature of zero: will use a Verlet 71: buffer of 10%. Check your energy drift! 71: 71: 71: There were 3 NOTEs 71: 71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 71: 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: 71: NOTE: 22 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.000 0.000 184.7 71: (ns/day) (hour/ns) 71: Performance: 374.368 0.064 71: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) 71: [----------] 6 tests from BondedInteractionsTest (26 ms total) 71: 71: [----------] 2 tests from BoxDeformationTest 71: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (10) 71: 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: 71: Setting the LD random seed to 1274937259 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: 71: Excluding 1 bonded neighbours molecule type 'Argon' 71: 71: Setting gen_seed to -688259073 71: 71: Velocities were taken from a Maxwell distribution at 0 K 71: Number of degrees of freedom in T-Coupling group rest is 33.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: There were 3 NOTEs 71: 71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Argon' 71: 0 steps, 0.0 ps. 71: 71: NOTE: 30 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.000 0.000 169.0 71: (ns/day) (hour/ns) 71: Performance: 831.165 0.029 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms) 71: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (10) 71: 71: Setting the LD random seed to 1018142589 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 330891 of the 330891 1-4 parameter combinations 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216.gro' 71: Number of degrees of freedom in T-Coupling group rest is 1293.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: There were 2 NOTEs 71: 71: The largest distance between excluded atoms is 0.152 nm between atom 41 and 42 71: Calculating fourier grid dimensions for X Y Z 71: Using a fourier grid of 16x16x16, spacing 0.116 0.116 0.116 71: 71: Estimate for the relative computational load of the PME mesh part: 0.20 71: 71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'spc2' 71: 20 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.047 0.024 199.5 71: (ns/day) (hour/ns) 71: Performance: 153.613 0.156 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (265 ms) 71: [----------] 2 tests from BoxDeformationTest (270 ms total) 71: 71: [----------] 1 test from PositionRestraintCommTest 71: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 71: You have set rlist larger than the interaction cut-off, but you also have 71: verlet-buffer-tolerance > 0. Will set rlist using 71: verlet-buffer-tolerance. 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (10) 71: 71: Setting the LD random seed to -142893067 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 330891 of the 330891 1-4 parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'Protein' 71: 71: Excluding 3 bonded neighbours molecule type 'OCT' 71: 71: Excluding 1 bonded neighbours molecule type 'NA' 71: 71: Excluding 1 bonded neighbours molecule type 'CL' 71: 71: Excluding 3 bonded neighbours molecule type 'Protein' 71: 71: Excluding 3 bonded neighbours molecule type 'OCT' 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/OctaneSandwich.gro' 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 71: 13489 atoms are not part of any of the VCM groups 71: 71: 71: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 71: 13489 atoms are not part of any center of mass motion removal group. 71: This may lead to artifacts. 71: In most cases one should use one group for the whole system. 71: 71: Number of degrees of freedom in T-Coupling group System is 29527.73 71: 71: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 71: 71: Calculated rlist for 1x1 atom pair-list as 0.990 nm, buffer size 0.090 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 0.965 nm, buffer size 0.065 nm 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: Chain0: 2.207 2.168 7.330 71: Chain1: 2.228 2.186 2.401 71: Chain0: 2.207 2.168 7.330 71: Chain1: 2.228 2.186 2.401 71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 71: Removing center of mass motion in the presence of position restraints 71: might cause artifacts. When you are using position restraints to 71: equilibrate a macro-molecule, the artifacts are usually negligible. 71: 71: 71: There were 4 NOTEs 71: 71: There was 1 WARNING 71: 71: This run will generate roughly 1 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Changing nstlist from 10 to 20, rlist from 0.965 to 1.066 71: 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Channel_coco in octane membrane' 71: 10 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: NOTE: 13 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.201 0.100 199.9 71: (ns/day) (hour/ns) 71: Performance: 18.922 1.268 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (392 ms) 71: [----------] 1 test from PositionRestraintCommTest (392 ms total) 71: 71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: 71: Setting the LD random seed to -168194 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations 71: 71: Generated 2211 of the 2211 1-4 parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 71: 71: turning H bonds into constraints... 71: 71: NOTE 2 [file ala.top, line 256]: 71: For energy conservation with LINCS, lincs_iter should be 2 or larger. 71: 71: 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 71: Calculating fourier grid dimensions for X Y Z 71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 71: 71: Estimate for the relative computational load of the PME mesh part: 0.94 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, 71: for higher performance, increase the cut-off and the PME grid spacing. 71: 71: 71: 71: There were 3 NOTEs 71: 71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'UNNAMED in water' 71: 4 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.019 0.010 199.0 71: (ns/day) (hour/ns) 71: Performance: 44.172 0.543 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: 71: Setting the LD random seed to -305302193 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations 71: 71: Generated 2211 of the 2211 1-4 parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 71: 71: turning H bonds into constraints... 71: 71: NOTE 2 [file ala.top, line 256]: 71: For energy conservation with LINCS, lincs_iter should be 2 or larger. 71: 71: 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 71: Calculating fourier grid dimensions for X Y Z 71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 71: 71: Estimate for the relative computational load of the PME mesh part: 0.94 71: 71: This run will generate roughly 0 Mb of data 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, 71: for higher performance, increase the cut-off and the PME grid spacing. 71: 71: 71: 71: There were 3 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'UNNAMED in water' 71: 4 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.013 0.006 198.5 71: (ns/day) (hour/ns) 71: Performance: 66.824 0.359 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) 71: 71: 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (352 ms) 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: 71: Setting the LD random seed to -6297669 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations 71: 71: Generated 2211 of the 2211 1-4 parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 71: 71: turning H bonds into constraints... 71: 71: NOTE 2 [file ala.top, line 256]: 71: For energy conservation with LINCS, lincs_iter should be 2 or larger. 71: 71: 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 71: Calculating fourier grid dimensions for X Y Z 71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, 71: for higher performance, increase the cut-off and the PME grid spacing. 71: 71: 71: 71: There were 3 NOTEs 71: 71: Estimate for the relative computational load of the PME mesh part: 0.94 71: 71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'UNNAMED in water' 71: 4 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.014 0.007 198.7 71: (ns/day) (hour/ns) 71: Performance: 59.688 0.402 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: 71: Setting the LD random seed to 2097078191 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations 71: 71: Generated 2211 of the 2211 1-4 parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 71: 71: turning H bonds into constraints... 71: 71: NOTE 2 [file ala.top, line 256]: 71: For energy conservation with LINCS, lincs_iter should be 2 or larger. 71: 71: 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 71: Calculating fourier grid dimensions for X Y Z 71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 71: 71: Estimate for the relative computational load of the PME mesh part: 0.94 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, 71: for higher performance, increase the cut-off and the PME grid spacing. 71: 71: 71: 71: There were 3 NOTEs 71: 71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 71: Can not increase nstlist because an NVE ensemble is used 71: 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'UNNAMED in water' 71: 4 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.013 0.006 198.5 71: (ns/day) (hour/ns) 71: Performance: 67.990 0.353 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 71: 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (37 ms) 71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (390 ms total) 71: 71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: 71: Setting the LD random seed to -286788 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Generated 3 of the 3 1-4 parameter combinations 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: turning H bonds into constraints... 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 71: Pull group 1 'FirstWaterMolecule' has 3 atoms 71: Pull group 2 'SecondWaterMolecule' has 3 atoms 71: Number of degrees of freedom in T-Coupling group rest is 9.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: Pull group natoms pbc atom distance at start reference at t=0 71: 1 3 2 71: 2 3 5 1.112 nm 1.000 nm 71: 71: There was 1 NOTE 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: 71: This run will generate roughly 0 Mb of data 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'spc2' 71: 4 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.019 0.009 198.9 71: (ns/day) (hour/ns) 71: Performance: 45.857 0.523 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: 71: Setting the LD random seed to -583861067 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Generated 3 of the 3 1-4 parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: turning H bonds into constraints... 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 71: Pull group 1 'FirstWaterMolecule' has 3 atoms 71: Pull group 2 'SecondWaterMolecule' has 3 atoms 71: Number of degrees of freedom in T-Coupling group rest is 9.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: Pull group natoms pbc atom distance at start reference at t=0 71: 1 3 2 71: 2 3 5 1.112 nm 1.000 nm 71: 71: There was 1 NOTE 71: 71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 71: Can not increase nstlist because an NVE ensemble is used 71: 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'spc2' 71: 4 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.018 0.009 198.9 71: (ns/day) (hour/ns) 71: Performance: 46.668 0.514 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 71: 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (29 ms) 71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (29 ms total) 71: 71: [----------] 12 tests from FreezeWorks/FreezeGroupTest 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 71: that with the Verlet scheme, nstlist has no effect on the accuracy of 71: your simulation. 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 71: 71: turning H bonds into constraints... 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) 71: 71: 71: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 71: There are 3 atoms that are frozen along less then 3 dimensions and part 71: of COMM removal group(s), due to limitations in the code these still 71: contribute to the mass of the COM along frozen dimensions and therefore 71: the COMM correction will be too small. 71: 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 71: NVE simulation: will use the initial temperature of 246.451 K for 71: determining the Verlet buffer size 71: 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 71: 71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data 71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: 71: There were 5 NOTEs 71: 71: There was 1 WARNING 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine-dipeptide' 71: 8 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.013 0.007 198.7 71: (ns/day) (hour/ns) 71: Performance: 114.797 0.209 71: 71: 71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (16 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 71: that with the Verlet scheme, nstlist has no effect on the accuracy of 71: your simulation. 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 71: 71: turning H bonds into constraints... 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) 71: 71: 71: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 71: There are 3 atoms that are frozen along less then 3 dimensions and part 71: of COMM removal group(s), due to limitations in the code these still 71: contribute to the mass of the COM along frozen dimensions and therefore 71: the COMM correction will be too small. 71: 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 71: NVE simulation: will use the initial temperature of 246.451 K for 71: determining the Verlet buffer size 71: 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 71: 71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data 71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: 71: There were 5 NOTEs 71: 71: There was 1 WARNING 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine-dipeptide' 71: 8 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.012 0.006 198.3 71: (ns/day) (hour/ns) 71: Performance: 126.131 0.190 71: 71: 71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (15 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 71: that with the Verlet scheme, nstlist has no effect on the accuracy of 71: your simulation. 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 71: 71: turning H bonds into constraints... 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) 71: 71: 71: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 71: There are 3 atoms that are frozen along less then 3 dimensions and part 71: of COMM removal group(s), due to limitations in the code these still 71: contribute to the mass of the COM along frozen dimensions and therefore 71: the COMM correction will be too small. 71: 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 71: NVE simulation: will use the initial temperature of 246.451 K for 71: determining the Verlet buffer size 71: 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 71: 71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data 71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: 71: There were 5 NOTEs 71: 71: There was 1 WARNING 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine-dipeptide' 71: 8 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.013 0.007 198.5 71: (ns/day) (hour/ns) 71: Performance: 115.455 0.208 71: 71: 71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (16 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 71: that with the Verlet scheme, nstlist has no effect on the accuracy of 71: your simulation. 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 71: 71: turning H bonds into constraints... 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) 71: 71: 71: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 71: There are 3 atoms that are frozen along less then 3 dimensions and part 71: of COMM removal group(s), due to limitations in the code these still 71: contribute to the mass of the COM along frozen dimensions and therefore 71: the COMM correction will be too small. 71: 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 71: NVE simulation: will use the initial temperature of 246.451 K for 71: determining the Verlet buffer size 71: 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 71: 71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data 71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: 71: There were 5 NOTEs 71: 71: There was 1 WARNING 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine-dipeptide' 71: 8 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.013 0.006 198.7 71: (ns/day) (hour/ns) 71: Performance: 120.248 0.200 71: 71: 71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (15 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 71: that with the Verlet scheme, nstlist has no effect on the accuracy of 71: your simulation. 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 71: 71: turning H bonds into constraints... 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) 71: 71: 71: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 71: There are 3 atoms that are frozen along less then 3 dimensions and part 71: of COMM removal group(s), due to limitations in the code these still 71: contribute to the mass of the COM along frozen dimensions and therefore 71: the COMM correction will be too small. 71: 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 71: NVE simulation: will use the initial temperature of 246.451 K for 71: determining the Verlet buffer size 71: 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 71: 71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: 71: There were 5 NOTEs 71: 71: There was 1 WARNING 71: 71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine-dipeptide' 71: 8 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.016 0.008 198.7 71: (ns/day) (hour/ns) 71: Performance: 96.711 0.248 71: 71: 71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (17 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 71: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 71: Parrinello-Rahman is not implemented in md-vv. 71: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 71: that with the Verlet scheme, nstlist has no effect on the accuracy of 71: your simulation. 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 71: 71: turning H bonds into constraints... 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) 71: 71: 71: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 71: There are 3 atoms that are frozen along less then 3 dimensions and part 71: of COMM removal group(s), due to limitations in the code these still 71: contribute to the mass of the COM along frozen dimensions and therefore 71: the COMM correction will be too small. 71: 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 71: 71: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data 71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: 71: There were 4 NOTEs 71: 71: There was 1 WARNING 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 71: 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine-dipeptide' 71: 8 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.015 0.007 198.9 71: (ns/day) (hour/ns) 71: Performance: 104.211 0.230 71: 71: 71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (19 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 71: that with the Verlet scheme, nstlist has no effect on the accuracy of 71: your simulation. 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 71: 71: turning H bonds into constraints... 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) 71: 71: 71: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 71: There are 3 atoms that are frozen along less then 3 dimensions and part 71: of COMM removal group(s), due to limitations in the code these still 71: contribute to the mass of the COM along frozen dimensions and therefore 71: the COMM correction will be too small. 71: 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 71: 71: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: 71: There were 4 NOTEs 71: 71: There was 1 WARNING 71: 71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 71: 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine-dipeptide' 71: 8 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.014 0.007 198.6 71: (ns/day) (hour/ns) 71: Performance: 110.905 0.216 71: 71: 71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (19 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 71: that with the Verlet scheme, nstlist has no effect on the accuracy of 71: your simulation. 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 71: 71: turning H bonds into constraints... 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) 71: 71: 71: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 71: There are 3 atoms that are frozen along less then 3 dimensions and part 71: of COMM removal group(s), due to limitations in the code these still 71: contribute to the mass of the COM along frozen dimensions and therefore 71: the COMM correction will be too small. 71: 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 71: 71: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data 71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: 71: There were 4 NOTEs 71: 71: There was 1 WARNING 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 71: 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine-dipeptide' 71: 8 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.015 0.008 198.8 71: (ns/day) (hour/ns) 71: Performance: 101.976 0.235 71: 71: 71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (20 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 71: that with the Verlet scheme, nstlist has no effect on the accuracy of 71: your simulation. 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 71: 71: turning H bonds into constraints... 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) 71: 71: 71: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 71: There are 3 atoms that are frozen along less then 3 dimensions and part 71: of COMM removal group(s), due to limitations in the code these still 71: contribute to the mass of the COM along frozen dimensions and therefore 71: the COMM correction will be too small. 71: 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 71: 71: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data 71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: 71: There were 4 NOTEs 71: 71: There was 1 WARNING 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 71: 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine-dipeptide' 71: 8 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.018 0.009 199.1 71: (ns/day) (hour/ns) 71: Performance: 84.990 0.282 71: 71: 71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (36 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 71: that with the Verlet scheme, nstlist has no effect on the accuracy of 71: your simulation. 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 71: 71: turning H bonds into constraints... 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) 71: 71: 71: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 71: There are 3 atoms that are frozen along less then 3 dimensions and part 71: of COMM removal group(s), due to limitations in the code these still 71: contribute to the mass of the COM along frozen dimensions and therefore 71: the COMM correction will be too small. 71: 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 71: 71: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data 71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: 71: There were 4 NOTEs 71: 71: There was 1 WARNING 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 71: 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine-dipeptide' 71: 8 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.013 0.007 198.6 71: (ns/day) (hour/ns) 71: Performance: 118.608 0.202 71: 71: 71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (34 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 71: that with the Verlet scheme, nstlist has no effect on the accuracy of 71: your simulation. 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 71: 71: turning H bonds into constraints... 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) 71: 71: 71: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 71: There are 3 atoms that are frozen along less then 3 dimensions and part 71: of COMM removal group(s), due to limitations in the code these still 71: contribute to the mass of the COM along frozen dimensions and therefore 71: the COMM correction will be too small. 71: 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 71: 71: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data 71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: 71: There were 4 NOTEs 71: 71: There was 1 WARNING 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 71: 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine-dipeptide' 71: 8 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.014 0.007 198.7 71: (ns/day) (hour/ns) 71: Performance: 109.420 0.219 71: 71: 71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (34 ms) 71: [----------] 12 tests from FreezeWorks/FreezeGroupTest (245 ms total) 71: 71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 71: that with the Verlet scheme, nstlist has no effect on the accuracy of 71: your simulation. 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Generated 3 of the 3 1-4 parameter combinations 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: Setting gen_seed to -1350576130 71: 71: Velocities were taken from a Maxwell distribution at 0 K 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: Net Acceleration in X direction, will not be corrected 71: Net Acceleration in Y direction, will not be corrected 71: Net Acceleration in Z direction, will not be corrected 71: 71: This run will generate roughly 0 Mb of data 71: 71: There were 3 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'spc2' 71: 8 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.012 0.006 198.9 71: (ns/day) (hour/ns) 71: Performance: 263.321 0.091 71: 71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (10 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 71: that with the Verlet scheme, nstlist has no effect on the accuracy of 71: your simulation. 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Generated 3 of the 3 1-4 parameter combinations 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: Setting gen_seed to 667934591 71: 71: Velocities were taken from a Maxwell distribution at 0 K 71: 71: This run will generate roughly 0 Mb of data 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 71: Net Acceleration in X direction, will not be corrected 71: Net Acceleration in Y direction, will not be corrected 71: Net Acceleration in Z direction, will not be corrected 71: 71: There were 3 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because verlet-buffer-tolerance is not set or used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'spc2' 71: 8 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.017 0.009 199.2 71: (ns/day) (hour/ns) 71: Performance: 180.757 0.133 71: 71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (13 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 71: that with the Verlet scheme, nstlist has no effect on the accuracy of 71: your simulation. 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Generated 3 of the 3 1-4 parameter combinations 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: Setting gen_seed to -344981547 71: 71: Velocities were taken from a Maxwell distribution at 0 K 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: Net Acceleration in X direction, will not be corrected 71: Net Acceleration in Y direction, will not be corrected 71: Net Acceleration in Z direction, will not be corrected 71: 71: There were 3 NOTEs 71: 71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'spc2' 71: 8 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.011 0.006 198.8 71: (ns/day) (hour/ns) 71: Performance: 272.894 0.088 71: 71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (10 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 71: that with the Verlet scheme, nstlist has no effect on the accuracy of 71: your simulation. 71: 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Generated 3 of the 3 1-4 parameter combinations 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: Setting gen_seed to -1073758803 71: 71: Velocities were taken from a Maxwell distribution at 0 K 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 71: Net Acceleration in X direction, will not be corrected 71: Net Acceleration in Y direction, will not be corrected 71: Net Acceleration in Z direction, will not be corrected 71: 71: This run will generate roughly 0 Mb of data 71: 71: There were 3 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because verlet-buffer-tolerance is not set or used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'spc2' 71: 8 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.013 0.007 198.9 71: (ns/day) (hour/ns) 71: Performance: 231.566 0.104 71: 71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (11 ms) 71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (45 ms total) 71: 71: [----------] Global test environment tear-down 71: [==========] 29 tests from 8 test suites ran. (2060 ms total) 71: [ PASSED ] 28 tests. 71: [ SKIPPED ] 1 test, listed below: 71: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 71/96 Test #71: MdrunTestsOneRank ............................ Passed 2.43 sec test 72 Start 72: MdrunTestsTwoRanks 72: Test command: /usr/bin/mpiexec "-n" "2" "/build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-test" "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunTestsTwoRanks.xml" 72: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 72: Test timeout computed to be: 600 72: [==========] Running 29 tests from 8 test suites. 72: [----------] Global test environment set-up. 72: [----------] 1 test from CompelTest 72: [ RUN ] CompelTest.SwapCanRun 72: Setting the LD random seed to 1878784505 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 330891 of the 330891 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'Protein' 72: 72: turning all bonds into constraints... 72: 72: Excluding 3 bonded neighbours molecule type 'OCT' 72: 72: turning all bonds into constraints... 72: 72: Excluding 1 bonded neighbours molecule type 'NA' 72: 72: turning all bonds into constraints... 72: 72: Excluding 1 bonded neighbours molecule type 'CL' 72: 72: turning all bonds into constraints... 72: 72: Excluding 3 bonded neighbours molecule type 'Protein' 72: 72: Excluding 3 bonded neighbours molecule type 'OCT' 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: turning all bonds into constraints... 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/OctaneSandwich.gro' 72: Split0 group 'Ch0' contains 83 atoms. 72: Split1 group 'Ch1' contains 83 atoms. 72: Solvent group 'SOL' contains 11931 atoms. 72: Swap group 'NA+' contains 19 atoms. 72: Swap group 'CL-' contains 19 atoms. 72: Number of degrees of freedom in T-Coupling group System is 27869.00 72: 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 72: 72: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: This run will generate roughly 1 Mb of data 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 72: Removing center of mass motion in the presence of position restraints 72: might cause artifacts. When you are using position restraints to 72: equilibrate a macro-molecule, the artifacts are usually negligible. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: There were 2 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Update groups can not be used for this system because there are three or more consecutively coupled constraints 72: 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: SWAP: Determining initial numbers of ions per compartment. 72: SWAP: Setting pointers for checkpoint writing 72: SWAP: Channel 0 flux history for ion type NA+ (charge 1): 0 molecules 72: SWAP: Channel 1 flux history for ion type NA+ (charge 1): 0 molecules 72: SWAP: Channel 0 flux history for ion type CL- (charge -1): 0 molecules 72: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 72: starting mdrun 'Channel_coco in octane membrane' 72: 2 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. 72: Average load imbalance: 0.3%. 72: The balanceable part of the MD step is 19%, load imbalance is computed from this. 72: Part of the total run time spent waiting due to load imbalance: 0.1%. 72: 72: 72: NOTE: 7 % of the run time was spent in domain decomposition, 72: 27 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.301 0.075 399.5 72: (ns/day) (hour/ns) 72: Performance: 17.220 1.394 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 72: 72: Update groups can not be used for this system because there are three or more consecutively coupled constraints 72: 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: SWAP: Setting pointers for checkpoint writing 72: SWAP: Copying channel fluxes from checkpoint file data 72: SWAP: Channel 0 flux history for ion type NA+ (charge 1): 0 molecules 72: SWAP: Channel 1 flux history for ion type NA+ (charge 1): 0 molecules 72: SWAP: Channel 0 flux history for ion type CL- (charge -1): 0 molecules 72: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 72: starting mdrun 'Channel_coco in octane membrane' 72: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 72: 72: Writing final coordinates. 72: 72: NOTE: 18 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.209 0.052 399.3 72: (ns/day) (hour/ns) 72: Performance: 24.780 0.969 72: [ OK ] CompelTest.SwapCanRun (498 ms) 72: [----------] 1 test from CompelTest (498 ms total) 72: 72: [----------] 6 tests from BondedInteractionsTest 72: [ RUN ] BondedInteractionsTest.NormalBondWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: 72: Setting the LD random seed to -380045553 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'butane' 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: 72: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 2 atoms are not bound by a potential or 72: constraint to any other atom in the same moleculetype. Although 72: technically this might not cause issues in a simulation, this often means 72: that the user forgot to add a bond/potential/constraint or put multiple 72: molecules in the same moleculetype definition by mistake. Run with -v to 72: get information for each atom. 72: 72: Number of degrees of freedom in T-Coupling group rest is 9.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_input.mdp]: 72: NVE simulation with an initial temperature of zero: will use a Verlet 72: buffer of 10%. Check your energy drift! 72: 72: 72: There were 3 NOTEs 72: 72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 72: 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: 72: NOTE: 20 % of the run time was spent in domain decomposition, 72: 16 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.001 0.000 377.4 72: (ns/day) (hour/ns) 72: Performance: 238.963 0.100 72: [ OK ] BondedInteractionsTest.NormalBondWorks (6 ms) 72: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: 72: Setting the LD random seed to 1977608178 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'butane' 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: 72: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 2 atoms are not bound by a potential or 72: constraint to any other atom in the same moleculetype. Although 72: technically this might not cause issues in a simulation, this often means 72: that the user forgot to add a bond/potential/constraint or put multiple 72: molecules in the same moleculetype definition by mistake. Run with -v to 72: get information for each atom. 72: 72: Number of degrees of freedom in T-Coupling group rest is 9.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 72: NVE simulation with an initial temperature of zero: will use a Verlet 72: buffer of 10%. Check your energy drift! 72: 72: 72: This run will generate roughly 0 Mb of data 72: 72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 72: 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: 72: NOTE: 21 % of the run time was spent in domain decomposition, 72: 14 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.001 0.000 377.1 72: (ns/day) (hour/ns) 72: Performance: 253.064 0.095 72: [ OK ] BondedInteractionsTest.TabulatedBondWorks (7 ms) 72: [ RUN ] BondedInteractionsTest.NormalAngleWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: 72: Setting the LD random seed to 611231743 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'butane' 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: 72: NOTE 2 [file BondedInteractionsTest_NormalAngleWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 4 atoms are not bound by a potential or 72: constraint to any other atom in the same moleculetype. Although 72: technically this might not cause issues in a simulation, this often means 72: that the user forgot to add a bond/potential/constraint or put multiple 72: molecules in the same moleculetype definition by mistake. Run with -v to 72: get information for each atom. 72: 72: Number of degrees of freedom in T-Coupling group rest is 9.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 72: NVE simulation with an initial temperature of zero: will use a Verlet 72: buffer of 10%. Check your energy drift! 72: 72: 72: There were 3 NOTEs 72: 72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 72: 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: 72: NOTE: 20 % of the run time was spent in domain decomposition, 72: 16 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.001 0.000 378.7 72: (ns/day) (hour/ns) 72: Performance: 241.511 0.099 72: [ OK ] BondedInteractionsTest.NormalAngleWorks (6 ms) 72: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: 72: Setting the LD random seed to -875598081 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'butane' 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: 72: NOTE 2 [file BondedInteractionsTest_TabulatedAngleWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 4 atoms are not bound by a potential or 72: constraint to any other atom in the same moleculetype. Although 72: technically this might not cause issues in a simulation, this often means 72: that the user forgot to add a bond/potential/constraint or put multiple 72: molecules in the same moleculetype definition by mistake. Run with -v to 72: get information for each atom. 72: 72: Number of degrees of freedom in T-Coupling group rest is 9.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 72: NVE simulation with an initial temperature of zero: will use a Verlet 72: buffer of 10%. Check your energy drift! 72: 72: 72: There were 3 NOTEs 72: 72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 72: 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: 72: NOTE: 21 % of the run time was spent in domain decomposition, 72: 17 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.001 0.000 377.1 72: (ns/day) (hour/ns) 72: Performance: 255.113 0.094 72: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (6 ms) 72: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: 72: Setting the LD random seed to 939458517 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'butane' 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: 72: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 4 atoms are not bound by a potential or 72: constraint to any other atom in the same moleculetype. Although 72: technically this might not cause issues in a simulation, this often means 72: that the user forgot to add a bond/potential/constraint or put multiple 72: molecules in the same moleculetype definition by mistake. Run with -v to 72: get information for each atom. 72: 72: Number of degrees of freedom in T-Coupling group rest is 9.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 72: NVE simulation with an initial temperature of zero: will use a Verlet 72: buffer of 10%. Check your energy drift! 72: 72: 72: There were 3 NOTEs 72: 72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 72: 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: 72: NOTE: 20 % of the run time was spent in domain decomposition, 72: 17 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.001 0.000 378.5 72: (ns/day) (hour/ns) 72: Performance: 245.354 0.098 72: [ OK ] BondedInteractionsTest.NormalDihedralWorks (5 ms) 72: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: 72: Setting the LD random seed to -172016979 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'butane' 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: 72: NOTE 2 [file BondedInteractionsTest_TabulatedDihedralWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 4 atoms are not bound by a potential or 72: constraint to any other atom in the same moleculetype. Although 72: technically this might not cause issues in a simulation, this often means 72: that the user forgot to add a bond/potential/constraint or put multiple 72: molecules in the same moleculetype definition by mistake. Run with -v to 72: get information for each atom. 72: 72: Number of degrees of freedom in T-Coupling group rest is 9.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 72: NVE simulation with an initial temperature of zero: will use a Verlet 72: buffer of 10%. Check your energy drift! 72: 72: 72: There were 3 NOTEs 72: 72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 72: 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: 72: NOTE: 19 % of the run time was spent in domain decomposition, 72: 16 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.001 0.000 379.7 72: (ns/day) (hour/ns) 72: Performance: 233.047 0.103 72: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (7 ms) 72: [----------] 6 tests from BondedInteractionsTest (39 ms total) 72: 72: [----------] 2 tests from BoxDeformationTest 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (10) 72: 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: 72: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin 72: Setting the LD random seed to -545390594 72: 72: Generated 1 of the 1 non-bonded parameter combinations 72: 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: Setting gen_seed to -570573970 72: 72: Velocities were taken from a Maxwell distribution at 0 K 72: Number of degrees of freedom in T-Coupling group rest is 33.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: This run will generate roughly 0 Mb of data 72: 72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'Argon' 72: 0 steps, 0.0 ps. 72: 72: NOTE: 27 % of the run time was spent in domain decomposition, 72: 21 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.001 0.000 295.6 72: (ns/day) (hour/ns) 72: Performance: 610.337 0.039 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (6 ms) 72: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (10) 72: 72: Setting the LD random seed to 822028287 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 330891 of the 330891 1-4 parameter combinations 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216.gro' 72: Number of degrees of freedom in T-Coupling group rest is 1293.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: The largest distance between excluded atoms is 0.152 nm between atom 41 and 42 72: Calculating fourier grid dimensions for X Y Z 72: Using a fourier grid of 16x16x16, spacing 0.116 0.116 0.116 72: 72: Estimate for the relative computational load of the PME mesh part: 0.20 72: 72: This run will generate roughly 0 Mb of data 72: 72: There were 2 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'spc2' 72: 20 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: 72: Dynamic load balancing report: 72: DLB got disabled because it was unsuitable to use. 72: Average load imbalance: 5.5%. 72: The balanceable part of the MD step is 46%, load imbalance is computed from this. 72: Part of the total run time spent waiting due to load imbalance: 2.5%. 72: 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.075 0.019 398.4 72: (ns/day) (hour/ns) 72: Performance: 191.606 0.125 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (291 ms) 72: [----------] 2 tests from BoxDeformationTest (297 ms total) 72: 72: [----------] 1 test from PositionRestraintCommTest 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintComm[ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs 72: Test_PositionRestraintsTwoCOMs_input.mdp]: 72: You have set rlist larger than the interaction cut-off, but you also have 72: verlet-buffer-tolerance > 0. Will set rlist using 72: verlet-buffer-tolerance. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (10) 72: 72: Setting the LD random seed to -1076065409 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 330891 of the 330891 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'Protein' 72: 72: Excluding 3 bonded neighbours molecule type 'OCT' 72: 72: Excluding 1 bonded neighbours molecule type 'NA' 72: 72: Excluding 1 bonded neighbours molecule type 'CL' 72: 72: Excluding 3 bonded neighbours molecule type 'Protein' 72: 72: Excluding 3 bonded neighbours molecule type 'OCT' 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/OctaneSandwich.gro' 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 72: 13489 atoms are not part of any of the VCM groups 72: 72: 72: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 72: 13489 atoms are not part of any center of mass motion removal group. 72: This may lead to artifacts. 72: In most cases one should use one group for the whole system. 72: 72: Number of degrees of freedom in T-Coupling group System is 29527.73 72: 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 72: 72: Calculated rlist for 1x1 atom pair-list as 0.990 nm, buffer size 0.090 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 0.965 nm, buffer size 0.065 nm 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: Chain0: 2.207 2.168 7.330 72: Chain1: 2.228 2.186 2.401 72: Chain0: 2.207 2.168 7.330 72: Chain1: 2.228 2.186 2.401 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 72: Removing center of mass motion in the presence of position restraints 72: might cause artifacts. When you are using position restraints to 72: equilibrate a macro-molecule, the artifacts are usually negligible. 72: 72: 72: There were 4 NOTEs 72: 72: This run will generate roughly 1 Mb of data 72: 72: There was 1 WARNING 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Changing nstlist from 10 to 20, rlist from 0.965 to 1.066 72: 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'Channel_coco in octane membrane' 72: 10 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: NOTE: 10 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: NOTE: 22 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.267 0.067 399.5 72: (ns/day) (hour/ns) 72: Performance: 28.390 0.845 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (401 ms) 72: [----------] 1 test from PositionRestraintCommTest (401 ms total) 72: 72: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: 72: Setting the LD random seed to -1065218 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 72: 72: turning H bonds into constraints... 72: 72: NOTE 2 [file ala.top, line 256]: 72: For energy conservation with LINCS, lincs_iter should be 2 or larger. 72: 72: 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 72: Number of degrees of freedom in T-Coupling group rest is 54.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 72: Calculating fourier grid dimensions for X Y Z 72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 72: 72: Estimate for the relative computational load of the PME mesh part: 0.94 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: The optimal PME mesh load for parallel simulations is below 0.5 72: and for highly parallel simulations between 0.25 and 0.33, 72: ME grid spacing. 72: 72: 72: 72: There were 3 NOTEs 72: for higher performance, increase the cut-off and the P 72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'UNNAMED in water' 72: 4 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: NOTE: 40 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.033 0.008 396.1 72: (ns/day) (hour/ns) 72: Performance: 51.531 0.466 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: 72: Setting the LD random seed to -9437259 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations 72: 72: Generated 2211 of the 2211 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 72: 72: turning H bonds into constraints... 72: 72: NOTE 2 [file ala.top, line 256]: 72: For energy conservation with LINCS, lincs_iter should be 2 or larger. 72: 72: 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 72: Number of degrees of freedom in T-Coupling group rest is 54.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 72: Calculating fourier grid dimensions for X Y Z 72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 72: 72: Estimate for the relative computational load of the PME mesh part: 0.94 72: 72: This run will generate roughly 0 Mb of data 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: The optimal PME mesh load for parallel simulations is below 0.5 72: and for highly parallel simulations between 0.25 and 0.33, 72: for higher performance, increase the cut-off and the PME grid spacing. 72: 72: 72: 72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'UNNAMED in water' 72: 4 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: NOTE: 46 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.057 0.014 397.2 72: (ns/day) (hour/ns) 72: Performance: 30.122 0.797 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 trr version: GMX_trn_file (single precision) 72: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: 72: trr version: GMX_trn_file (single precision) 72: 72: 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (379 ms) 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: 72: Setting the LD random seed to -58803337 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations 72: 72: Generated 2211 of the 2211 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 72: 72: turning H bonds into constraints... 72: 72: NOTE 2 [file ala.top, line 256]: 72: For energy conservation with LINCS, lincs_iter should be 2 or larger. 72: 72: 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 72: Number of degrees of freedom in T-Coupling group rest is 54.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 72: Calculating fourier grid dimensions for X Y Z 72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 72: 72: Estimate for the relative computational load of the PME mesh part: 0.94 72: 72: This run will generate roughly 0 Mb of data 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: The optimal PME mesh load for parallel simulations is below 0.5 72: and for highly parallel simulations between 0.25 and 0.33, 72: for higher performance, increase the cut-off and the PME grid spacing. 72: 72: 72: 72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'UNNAMED in water' 72: 4 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: NOTE: 41 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.032 0.008 396.2 72: (ns/day) (hour/ns) 72: Performance: 53.437 0.449 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: 72: Setting the LD random seed to -1116222401 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations 72: 72: Generated 2211 of the 2211 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 72: 72: turning H bonds into constraints... 72: 72: NOTE 2 [file ala.top, line 256]: 72: For energy conservation with LINCS, lincs_iter should be 2 or larger. 72: 72: 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 72: Number of degrees of freedom in T-Coupling group rest is 54.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 72: Calculating fourier grid dimensions for X Y Z 72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 72: 72: Estimate for the relative computational load of the PME mesh part: 0.94 72: 72: This run will generate roughly 0 Mb of data 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: The optimal PME mesh load for parallel simulations is below 0.5 72: and for highly parallel simulations between 0.25 and 0.33, 72: for higher performance, increase the cut-off and the PME grid spacing. 72: 72: 72: 72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 72: Can not increase nstlist because an NVE ensemble is used 72: 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'UNNAMED in water' 72: 4 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: NOTE: 42 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.028 0.007 395.7 72: (ns/day) (hour/ns) 72: Performance: 61.823 0.388 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (40 ms) 72: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (420 ms total) 72: 72: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: 72: Setting the LD random seed to 2130491196 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Generated 3 of the 3 1-4 parameter combinations 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: turning H bonds into constraints... 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 72: Pull group 1 'FirstWaterMolecule' has 3 atoms 72: Pull group 2 'SecondWaterMolecule' has 3 atoms 72: Number of degrees of freedom in T-Coupling group rest is 9.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: Pull group natoms pbc atom distance at start reference at t=0 72: 1 3 2 72: 2 3 5 1.112 nm 1.000 nm 72: 72: This run will generate roughly 0 Mb of data 72: 72: There was 1 NOTE 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'spc2' 72: 4 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: NOTE: 47 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.040 0.010 397.4 72: (ns/day) (hour/ns) 72: Performance: 43.256 0.555 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: 72: Setting the LD random seed to -311428357 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Generated 3 of the 3 1-4 parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: turning H bonds into constraints... 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 72: Pull group 1 'FirstWaterMolecule' has 3 atoms 72: Pull group 2 'SecondWaterMolecule' has 3 atoms 72: Number of degrees of freedom in T-Coupling group rest is 9.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: Pull group natoms pbc atom distance at start reference at t=0 72: 1 3 2 72: 2 3 5 1.112 nm 1.000 nm 72: 72: There was 1 NOTE 72: 72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 72: Can not increase nstlist because an NVE ensemble is used 72: 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'spc2' 72: 4 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: NOTE: 47 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.040 0.010 397.1 72: (ns/day) (hour/ns) 72: Performance: 43.383 0.553 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (31 ms) 72: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (31 ms total) 72: 72: [----------] 12 tests from FreezeWorks/FreezeGroupTest 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generated 2145 of the 2145 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 72: 72: turning H bonds into constraints... 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) 72: 72: 72: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 72: There are 3 atoms that are frozen along less then 3 dimensions and part 72: of COMM removal group(s), due to limitations in the code these still 72: contribute to the mass of the COM along frozen dimensions and therefore 72: the COMM correction will be too small. 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 72: NVE simulation: will use the initial temperature of 246.451 K for 72: determining the Verlet buffer size 72: 72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: There were 5 NOTEs 72: 72: There was 1 WARNING 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 72: 72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'Alanine-dipeptide' 72: 8 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. 72: Average load imbalance: 1.0%. 72: The balanceable part of the MD step is 51%, load imbalance is computed from this. 72: Part of the total run time spent waiting due to load imbalance: 0.5%. 72: 72: 72: NOTE: 44 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.031 0.008 396.0 72: 72: (ns/day) (hour/ns) 72: Performance: 99.755 0.241 72: 72: 72: 72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (23 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generated 2145 of the 2145 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 72: 72: turning H bonds into constraints... 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) 72: 72: 72: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 72: There are 3 atoms that are frozen along less then 3 dimensions and part 72: of COMM removal group(s), due to limitations in the code these still 72: contribute to the mass of the COM along frozen dimensions and therefore 72: the COMM correction will be too small. 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 72: NVE simulation: will use the initial temperature of 246.451 K for 72: determining the Verlet buffer size 72: 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 72: 72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: There were 5 NOTEs 72: 72: There was 1 WARNING 72: 72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'Alanine-dipeptide' 72: 8 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. 72: Average load imbalance: 3.7%. 72: The balanceable part of the MD step is 49%, load imbalance is computed from this. 72: Part of the total run time spent waiting due to load imbalance: 1.8%. 72: 72: 72: NOTE: 44 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.031 0.008 396.0 72: (ns/day) (hour/ns) 72: Performance: 100.578 0.239 72: 72: 72: 72: 72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (22 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generated 2145 of the 2145 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 72: 72: turning H bonds into constraints... 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) 72: 72: 72: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 72: There are 3 atoms that are frozen along less then 3 dimensions and part 72: of COMM removal group(s), due to limitations in the code these still 72: contribute to the mass of the COM along frozen dimensions and therefore 72: the COMM correction will be too small. 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 72: NVE simulation: will use the initial temperature of 246.451 K for 72: determining the Verlet buffer size 72: 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 72: 72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: This run will generate roughly 0 Mb of data 72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: There were 5 NOTEs 72: 72: There was 1 WARNING 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'Alanine-dipeptide' 72: 8 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. 72: Average load imbalance: 1.6%. 72: The balanceable part of the MD step is 46%, load imbalance is computed from this. 72: Part of the total run time spent waiting due to load imbalance: 0.8%. 72: 72: 72: NOTE: 44 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.033 0.008 395.5 72: (ns/day) (hour/ns) 72: 72: Performance: 92.614 0.259 72: 72: 72: 72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (22 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generated 2145 of the 2145 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 72: 72: turning H bonds into constraints... 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) 72: 72: 72: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 72: There are 3 atoms that are frozen along less then 3 dimensions and part 72: of COMM removal group(s), due to limitations in the code these still 72: contribute to the mass of the COM along frozen dimensions and therefore 72: the COMM correction will be too small. 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 72: NVE simulation: will use the initial temperature of 246.451 K for 72: determining the Verlet buffer size 72: 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 72: 72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: This run will generate roughly 0 Mb of data 72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: There were 5 NOTEs 72: 72: There was 1 WARNING 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'Alanine-dipeptide' 72: 8 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. 72: Average load imbalance: 2.5%. 72: The balanceable part of the MD step is 55%, load imbalance is computed from this. 72: Part of the total run time spent waiting due to load imbalance: 1.4%. 72: 72: 72: NOTE: 44 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.031 0.008 394.9 72: (ns/day) (hour/ns) 72: Performance: 99.120 0.242 72: 72: 72: 72: 72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (21 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generated 2145 of the 2145 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 72: 72: turning H bonds into constraints... 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) 72: 72: 72: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 72: There are 3 atoms that are frozen along less then 3 dimensions and part 72: of COMM removal group(s), due to limitations in the code these still 72: contribute to the mass of the COM along frozen dimensions and therefore 72: the COMM correction will be too small. 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 72: NVE simulation: will use the initial temperature of 246.451 K for 72: determining the Verlet buffer size 72: 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 72: 72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: There were 5 NOTEs 72: 72: There was 1 WARNING 72: 72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'Alanine-dipeptide' 72: 8 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. 72: Average load imbalance: 2.4%. 72: The balanceable part of the MD step is 55%, load imbalance is computed from this. 72: Part of the total run time spent waiting due to load imbalance: 1.3%. 72: 72: 72: NOTE: 43 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.028 0.007 395.6 72: (ns/day) (hour/ns) 72: 72: Performance: 108.646 0.221 72: 72: 72: 72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (22 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 72: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generated 2145 of the 2145 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 72: 72: turning H bonds into constraints... 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) 72: 72: 72: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 72: There are 3 atoms that are frozen along less then 3 dimensions and part 72: of COMM removal group(s), due to limitations in the code these still 72: contribute to the mass of the COM along frozen dimensions and therefore 72: the COMM correction will be too small. 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 72: 72: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: This run will generate roughly 0 Mb of data 72: 72: There were 4 NOTEs 72: 72: There was 1 WARNING 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 72: 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'Alanine-dipeptide' 72: 8 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.034 0.009 396.9 72: 72: (ns/day) (hour/ns) 72: Performance: 90.698 0.265 72: 72: 72: 72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (28 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generated 2145 of the 2145 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 72: 72: turning H bonds into constraints... 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) 72: 72: 72: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 72: There are 3 atoms that are frozen along less then 3 dimensions and part 72: of COMM removal group(s), due to limitations in the code these still 72: contribute to the mass of the COM along frozen dimensions and therefore 72: the COMM correction will be too small. 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 72: 72: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGro 72: This run will generate roughly 0 Mb of data 72: upTest_WithinTolerances_7_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: There were 4 NOTEs 72: 72: There was 1 WARNING 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 72: 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'Alanine-dipeptide' 72: 8 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: NOTE: 43 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.028 0.007 396.0 72: (ns/day) (hour/ns) 72: Performance: 111.727 0.215 72: 72: 72: 72: 72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (25 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generating 1-4 interactions: fudge = 0.5 72: Generated 2145 of the 2145 non-bonded parameter combinations 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 72: 72: turning H bonds into constraints... 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) 72: 72: 72: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 72: There are 3 atoms that are frozen along less then 3 dimensions and part 72: of COMM removal group(s), due to limitations in the code these still 72: contribute to the mass of the COM along frozen dimensions and therefore 72: the COMM correction will be too small. 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 72: 72: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: This run will generate roughly 0 Mb of data 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: There were 4 NOTEs 72: 72: There was 1 WARNING 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 72: 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'Alanine-dipeptide' 72: 8 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.031 0.008 396.3 72: (ns/day) (hour/ns) 72: Performance: 98.075 0.245 72: 72: 72: 72: 72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (22 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generating 1-4 interactions: fudge = 0.5 72: Generated 2145 of the 2145 non-bonded parameter combinations 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 72: 72: turning H bonds into constraints... 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) 72: 72: 72: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 72: There are 3 atoms that are frozen along less then 3 dimensions and part 72: of COMM removal group(s), due to limitations in the code these still 72: contribute to the mass of the COM along frozen dimensions and therefore 72: the COMM correction will be too small. 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 72: 72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: There were 4 NOTEs 72: 72: There was 1 WARNING 72: 72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 72: 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'Alanine-dipeptide' 72: 8 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: NOTE: 47 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.050 0.013 397.7 72: (ns/day) (hour/ns) 72: Performance: 62.156 0.386 72: 72: 72: 72: 72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (41 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generating 1-4 interactions: fudge = 0.5 72: Generated 2145 of the 2145 non-bonded parameter combinations 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 72: 72: turning H bonds into constraints... 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) 72: 72: 72: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 72: There are 3 atoms that are frozen along less then 3 dimensions and part 72: of COMM removal group(s), due to limitations in the code these still 72: contribute to the mass of the COM along frozen dimensions and therefore 72: the COMM correction will be too small. 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 72: 72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: This run will generate roughly 0 Mb of data 72: 72: There were 4 NOTEs 72: 72: There was 1 WARNING 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 72: 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'Alanine-dipeptide' 72: 8 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.028 0.007 395.9 72: (ns/day) (hour/ns) 72: Performance: 111.622 0.215 72: 72: 72: 72: 72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (35 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generating 1-4 interactions: fudge = 0.5 72: Generated 2145 of the 2145 non-bonded parameter combinations 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 72: 72: turning H bonds into constraints... 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) 72: 72: 72: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 72: There are 3 atoms that are frozen along less then 3 dimensions and part 72: of COMM removal group(s), due to limitations in the code these still 72: contribute to the mass of the COM along frozen dimensions and therefore 72: the COMM correction will be too small. 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 72: 72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: This run will generate roughly 0 Mb of data 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: There were 4 NOTEs 72: 72: There was 1 WARNING 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 72: 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'Alanine-dipeptide' 72: 8 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: NOTE: 47 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.038 0.010 397.1 72: (ns/day) (hour/ns) 72: Performance: 80.678 0.297 72: 72: 72: 72: 72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (38 ms) 72: [----------] 12 tests from FreezeWorks/FreezeGroupTest (306 ms total) 72: 72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generating 1-4 interactions: fudge = 0.5 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Generated 3 of the 3 1-4 parameter combinations 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: Setting gen_seed to -37797893 72: 72: Velocities were taken from a Maxwell distribution at 0 K 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: Net Acceleration in X direction, will not be corrected 72: Net Acceleration in Y direction, will not be corrected 72: Net Acceleration in Z direction, will not be corrected 72: 72: This run will generate roughly 0 Mb of data 72: 72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'spc2' 72: 8 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. 72: Average load imbalance: 0.1%. 72: The balanceable part of the MD step is 44%, load imbalance is computed from this. 72: Part of the total run time spent waiting due to load imbalance: 0.0%. 72: 72: 72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) 72: Time: 0.026 0.007 395.4 72: (ns/day) (hour/ns) 72: Performance: 237.497 0.101 72: 72: 72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (12 ms) 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Generated 3 of the 3 1-4 parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: Setting gen_seed to -748896319 72: 72: Velocities were taken from a Maxwell distribution at 0 K 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 72: Net Acceleration in X direction, will not be corrected 72: Net Acceleration in Y direction, will not be corrected 72: Net Acceleration in Z direction, will not be corrected 72: 72: This run will generate roughly 0 Mb of data 72: 72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because verlet-buffer-tolerance is not set or used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'spc2' 72: 8 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. 72: Average load imbalance: 0.1%. 72: The balanceable part of the MD step is 45%, load imbalance is computed from this. 72: Part of the total run time spent waiting due to load imbalance: 0.0%. 72: 72: 72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) 72: 72: Time: 0.027 0.007 395.6 72: (ns/day) (hour/ns) 72: Performance: 228.953 0.105 72: 72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (13 ms) 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 3 of the 3 1-4 parameter combinations 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: Setting gen_seed to 1743110134 72: 72: Velocities were taken from a Maxwell distribution at 0 K 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: Net Acceleration in X direction, will not be corrected 72: Net Acceleration in Y direction, will not be corrected 72: Net Acceleration in Z direction, will not be corrected 72: 72: This run will generate roughly 0 Mb of data 72: 72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'spc2' 72: 8 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. 72: Average load imbalance: 0.0%. 72: The balanceable part of the MD step is 49%, load imbalance is computed from this. 72: Part of the total run time spent waiting due to load imbalance: 0.0%. 72: 72: 72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) 72: 72: Time: 0.031 0.008 396.2 72: (ns/day) (hour/ns) 72: Performance: 200.433 0.120 72: 72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (15 ms) 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. 72: 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 3 of the 3 1-4 parameter combinations 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: Setting gen_seed to -1088442913 72: 72: Velocities were taken from a Maxwell distribution at 0 K 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 72: Net Acceleration in X direction, will not be corrected 72: Net Acceleration in Y direction, will not be corrected 72: Net Acceleration in Z direction, will not be corrected 72: 72: This run will generate roughly 0 Mb of data 72: 72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because verlet-buffer-tolerance is not set or used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'spc2' 72: 8 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. 72: Average load imbalance: 0.0%. 72: The balanceable part of the MD step is 49%, load imbalance is computed from this. 72: Part of the total run time spent waiting due to load imbalance: 0.0%. 72: 72: 72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) 72: 72: Time: 0.027 0.007 395.5 72: (ns/day) (hour/ns) 72: Performance: 227.460 0.106 72: 72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (14 ms) 72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (56 ms total) 72: 72: [----------] Global test environment tear-down 72: [==========] 29 tests from 8 test suites ran. (2286 ms total) 72: [ PASSED ] 28 tests. 72: [ SKIPPED ] 1 test, listed below: 72: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 72/96 Test #72: MdrunTestsTwoRanks ........................... Passed 2.67 sec test 73 Start 73: MdrunSingleRankAlgorithmsTests 73: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-single-rank-algorithms-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunSingleRankAlgorithmsTests.xml" 73: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 73: Test timeout computed to be: 600 73: [==========] Running 5 tests from 3 test suites. 73: [----------] Global test environment set-up. 73: [----------] 1 test from DispersionCorrectionTest 73: [ RUN ] DispersionCorrectionTest.DispersionCorrectionCanRun 73: Generating 1-4 interactions: fudge = 0.5 73: Number of degrees of freedom in T-Coupling group System is 30.00 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DispersionCorrectionTest_DispersionCorrectionCanRun_input.mdp]: 73: There are 9 non-linear virtual site constructions. Their contribution to 73: the energy error is approximated. In most cases this does not affect the 73: error significantly. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DispersionCorrectionTest_DispersionCorrectionCanRun_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: 73: There were 2 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DispersionCorrectionTest_DispersionCorrectionCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Changing nstlist from 10 to 40, rlist from 1.023 to 1.158 73: 73: Update groups can not be used for this system because an incompatible virtual site type is used 73: 73: Using 1 MPI process 73: Using 2 OpenMP threads 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Alanine dipeptide in vacuo' 73: 200 steps, 0.4 ps. 73: Setting the LD random seed to -369491994 73: 73: Generated 2145 of the 2145 non-bonded parameter combinations 73: 73: Generated 2145 of the 2145 1-4 parameter combinations 73: 73: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 73: 73: turning H bonds into constraints... 73: 73: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 73: 73: Cleaning up constraints and constant bonded interactions with virtual sites 73: 73: Converted 3 Bonds with virtual sites to connections, 7 left 73: 73: Removed 18 Angles with virtual sites, 21 left 73: 73: Removed 10 Proper Dih.s with virtual sites, 44 left 73: 73: Converted 12 Constraints with virtual sites to connections, 0 left 73: 73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 73: 73: Calculated rlist for 1x1 atom pair-list as 1.038 nm, buffer size 0.038 nm 73: 73: Set rlist, assuming 4x4 atom pair-list, to 1.023 nm, buffer size 0.023 nm 73: 73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: 73: This run will generate roughly 0 Mb of data 73: 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) 73: Time: 0.028 0.014 199.3 73: (ns/day) (hour/ns) 73: Performance: 2507.443 0.010 73: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (36 ms) 73: [----------] 1 test from DispersionCorrectionTest (36 ms total) 73: 73: [----------] 1 test from OriresTest 73: [ RUN ] OriresTest.OriresCanRun 73: Generating 1-4 interactions: fudge = 0.5 73: Number of degrees of freedom in T-Coupling group System is 518.00 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/OriresTest_OriresCanRun_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: 73: There was 1 NOTE 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/OriresTest_OriresCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Changing nstlist from 10 to 25, rlist from 1.07 to 1.203 73: 73: Using 1 MPI process 73: Using 2 OpenMP threads 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 73: 10 steps, 0.0 ps. 73: Setting the LD random seed to -573318413 73: 73: Generated 2145 of the 2145 non-bonded parameter combinations 73: 73: Generated 2145 of the 2145 1-4 parameter combinations 73: 73: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 73: 73: turning H bonds into constraints... 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: turning H bonds into constraints... 73: 73: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/orires_1lvz.gro' 73: 73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 73: 73: Calculated rlist for 1x1 atom pair-list as 1.093 nm, buffer size 0.093 nm 73: 73: Set rlist, assuming 4x4 atom pair-list, to 1.070 nm, buffer size 0.070 nm 73: 73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: 73: This run will generate roughly 0 Mb of data 73: 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) 73: Time: 0.016 0.008 198.8 73: (ns/day) (hour/ns) 73: Performance: 230.074 0.104 73: [ OK ] OriresTest.OriresCanRun (298 ms) 73: [----------] 1 test from OriresTest (298 ms total) 73: 73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 73: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 73: Number of degrees of freedom in T-Coupling group rest is 10.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0_input.mdp]: 73: NVE simulation with an initial temperature of zero: will use a Verlet 73: buffer of 10%. Check your energy drift! 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0_input.mdp]: 73: The optimal PME mesh load for parallel simulations is below 0.5 73: and for highly parallel simulations between 0.25 and 0.33, 73: for higher performance, increase the cut-off and the PME grid spacing. 73: 73: 73: 73: There were 2 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 1 MPI process 73: Using 2 OpenMP threads 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Dipoles' 73: 20 steps, 0.1 ps. 73: Setting the LD random seed to -1077968982 73: 73: Generated 1 of the 1 non-bonded parameter combinations 73: 73: Excluding 1 bonded neighbours molecule type 'Dipole' 73: 73: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/dipoles.gro', all velocities are zero 73: 73: Searching the wall atom type(s) 73: 73: The largest distance between excluded atoms is 0.344 nm between atom 1 and 2 73: Calculating fourier grid dimensions for X Y Z 73: Using a fourier grid of 20x20x40, spacing 0.200 0.200 0.200 73: 73: Estimate for the relative computational load of the PME mesh part: 1.00 73: 73: This run will generate roughly 0 Mb of data 73: 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) 73: Time: 0.029 0.015 199.2 73: (ns/day) (hour/ns) 73: Performance: 308.183 0.078 73: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 73: 73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (604 ms) 73: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 73: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 73: The supported numbers are > 1. 73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 (0 ms) 73: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2_input.mdp]: 73: With epsilon_surface > 0 all molecules should be neutral. 73: 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2_input.mdp]: 73: With epsilon_surface > 0 you can only use domain decomposition when there 73: are only small molecules with all bonds constrained (mdrun will check for 73: this). 73: 73: Number of degrees of freedom in T-Coupling group rest is 9.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2_input.mdp]: 73: NVE simulation with an initial temperature of zero: will use a Verlet 73: buffer of 10%. Check your energy drift! 73: 73: 73: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2_input.mdp]: 73: The optimal PME mesh load for parallel simulations is below 0.5 73: and for highly parallel simulations between 0.25 and 0.33, 73: for higher performance, increase the cut-off and the PME grid spacing. 73: 73: 73: 73: There were 4 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 1 MPI process 73: Using 2 OpenMP threads 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Dipoles' 73: 20 steps, 0.1 ps. 73: Setting the LD random seed to 858222559 73: 73: Generated 1 of the 1 non-bonded parameter combinations 73: 73: Excluding 1 bonded neighbours molecule type 'Dipole' 73: 73: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/dipoles.gro', all velocities are zero 73: 73: The largest distance between excluded atoms is 0.344 nm between atom 1 and 2 73: Calculating fourier grid dimensions for X Y Z 73: Using a fourier grid of 20x20x20, spacing 0.200 0.200 0.200 73: 73: Estimate for the relative computational load of the PME mesh part: 1.00 73: 73: This run will generate roughly 0 Mb of data 73: 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) 73: Time: 0.019 0.010 198.5 73: (ns/day) (hour/ns) 73: Performance: 475.717 0.050 73: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (217 ms) 73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (822 ms total) 73: 73: [----------] Global test environment tear-down 73: [==========] 5 tests from 3 test suites ran. (1229 ms total) 73: [ PASSED ] 5 tests. 73/96 Test #73: MdrunSingleRankAlgorithmsTests ............... Passed 1.52 sec test 74 Start 74: Minimize1RankTests 74: Test command: /usr/bin/mpiexec "-n" "1" "/build/reproducible-path/gromacs-2025.1/build/mpi/bin/minimize-test" "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/Minimize1RankTests.xml" 74: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 74: Test timeout computed to be: 600 74: [==========] Running 12 tests from 2 test suites. 74: [----------] Global test environment set-up. 74: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: 74: Generated 330891 of the 330891 non-bonded parameter combinations 74: Generating 1-4 interactions: fudge = 0.5 74: 74: Generated 330891 of the 330891 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: Number of degrees of freedom in T-Coupling group System is 27.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. 74: Note that this will require additional global communication steps, 74: which will reduce performance when using multiple ranks. 74: Consider setting nstcomm to a multiple of 100. 74: 74: 74: There were 4 NOTEs 74: 74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: Steepest Descents: 74: Tolerance (Fmax) = 1.00000e+01 74: Number of steps = 4 74: 74: Energy minimization reached the maximum number of steps before the forces 74: reached the requested precision Fmax < 10. 74: 74: writing lowest energy coordinates. 74: 74: Steepest Descents did not converge to Fmax < 10 in 5 steps. 74: Potential Energy = -4.7991062e+01 74: Maximum force = 1.8629750e+02 on atom 13 74: Norm of force = 8.7721970e+01 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (234 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: 74: Generated 330891 of the 330891 non-bonded parameter combinations 74: Generating 1-4 interactions: fudge = 0.5 74: 74: Generated 330891 of the 330891 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: Number of degrees of freedom in T-Coupling group System is 27.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. 74: Note that this will require additional global communication steps, 74: which will reduce performance when using multiple ranks. 74: Consider setting nstcomm to a multiple of 100. 74: 74: 74: There were 4 NOTEs 74: 74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: Polak-Ribiere Conjugate Gradients: 74: Tolerance (Fmax) = 1.00000e+01 74: Number of steps = 4 74: F-max = 3.02330e+02 on atom 3 74: F-Norm = 1.18024e+02 74: 74: 74: Energy minimization reached the maximum number of steps before the forces 74: reached the requested precision Fmax < 10. 74: 74: writing lowest energy coordinates. 74: 74: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 74: Potential Energy = -5.5862370e+01 74: Maximum force = 4.2727301e+02 on atom 13 74: Norm of force = 1.8452934e+02 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (218 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: 74: Generating 1-4 interactions: fudge = 1 74: Generated 20503 of the 20503 non-bonded parameter combinations 74: 74: Generated 17396 of the 20503 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'Glycine' 74: 74: turning H bonds into constraints... 74: Number of degrees of freedom in T-Coupling group System is 22.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: This run will generate roughly 0 Mb of data 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. 74: Note that this will require additional global communication steps, 74: which will reduce performance when using multiple ranks. 74: Consider setting nstcomm to a multiple of 100. 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: Steepest Descents: 74: Tolerance (Fmax) = 1.00000e+01 74: Number of steps = 4 74: 74: Energy minimization reached the maximum number of steps before the forces 74: reached the requested precision Fmax < 10. 74: 74: writing lowest energy coordinates. 74: 74: Steepest Descents did not converge to Fmax < 10 in 5 steps. 74: Potential Energy = 3.1937723e+02 74: Maximum force = 9.9988623e+03 on atom 9 74: Norm of force = 4.6166987e+03 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (51 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: 74: Generating 1-4 interactions: fudge = 1 74: Generated 20503 of the 20503 non-bonded parameter combinations 74: 74: Generated 17396 of the 20503 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'Glycine' 74: 74: turning H bonds into constraints... 74: 74: NOTE 3 [file glycine_vacuo.top, line 12]: 74: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 74: 74: Number of degrees of freedom in T-Coupling group System is 22.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. 74: Note that this will require additional global communication steps, 74: which will reduce performance when using multiple ranks. 74: Consider setting nstcomm to a multiple of 100. 74: 74: 74: There were 5 NOTEs 74: 74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: Polak-Ribiere Conjugate Gradients: 74: Tolerance (Fmax) = 1.00000e+01 74: Number of steps = 4 74: F-max = 2.41575e+04 on atom 10 74: F-Norm = 1.18451e+04 74: 74: 74: Energy minimization reached the maximum number of steps before the forces 74: reached the requested precision Fmax < 10. 74: 74: writing lowest energy coordinates. 74: 74: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 74: Potential Energy = 1.5174393e+02 74: Maximum force = 7.4208867e+03 on atom 9 74: Norm of force = 3.5693011e+03 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (50 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Generated 2145 of the 2145 non-bonded parameter combinations 74: 74: Generated 2145 of the 2145 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 74: 74: turning all bonds into constraints... 74: 74: NOTE 3 [file unknown]: 74: You are using constraints on all bonds, whereas the forcefield has been 74: parametrized only with constraints involving hydrogen atoms. We suggest 74: using constraints = h-bonds instead, this will also improve performance. 74: 74: 74: Cleaning up constraints and constant bonded interactions with virtual sites 74: 74: Removed 18 Angles with virtual sites, 21 left 74: 74: Removed 10 Proper Dih.s with virtual sites, 44 left 74: 74: Converted 15 Constraints with virtual sites to connections, 7 left 74: Number of degrees of freedom in T-Coupling group System is 23.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: This run will generate roughly 0 Mb of data 74: 74: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. 74: Note that this will require additional global communication steps, 74: which will reduce performance when using multiple ranks. 74: Consider setting nstcomm to a multiple of 100. 74: 74: 74: There were 5 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: 74: Using 1 MPI process 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: Steepest Descents: 74: Tolerance (Fmax) = 1.00000e+01 74: Number of steps = 4 74: 74: Energy minimization reached the maximum number of steps before the forces 74: reached the requested precision Fmax < 10. 74: 74: writing lowest energy coordinates. 74: 74: Steepest Descents did not converge to Fmax < 10 in 5 steps. 74: Potential Energy = -1.5698462e+02 74: Maximum force = 4.5704999e+02 on atom 17 74: Norm of force = 1.8327331e+02 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Generated 2145 of the 2145 non-bonded parameter combinations 74: 74: Generated 2145 of the 2145 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 74: 74: turning all bonds into constraints... 74: 74: NOTE 3 [file unknown]: 74: You are using constraints on all bonds, whereas the forcefield has been 74: parametrized only with constraints involving hydrogen atoms. We suggest 74: using constraints = h-bonds instead, this will also improve performance. 74: 74: 74: NOTE 4 [file unknown]: 74: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 74: 74: 74: Cleaning up constraints and constant bonded interactions with virtual sites 74: 74: Removed 18 Angles with virtual sites, 21 left 74: 74: Removed 10 Proper Dih.s with virtual sites, 44 left 74: 74: Converted 15 Constraints with virtual sites to connections, 7 left 74: Number of degrees of freedom in T-Coupling group System is 23.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: This run will generate roughly 0 Mb of data 74: 74: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. 74: Note that this will require additional global communication steps, 74: which will reduce performance when using multiple ranks. 74: Consider setting nstcomm to a multiple of 100. 74: 74: 74: There were 6 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: 74: Using 1 MPI process 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: Polak-Ribiere Conjugate Gradients: 74: Tolerance (Fmax) = 1.00000e+01 74: Number of steps = 4 74: F-max = 1.06799e+03 on atom 28 74: F-Norm = 4.26916e+02 74: 74: 74: Energy minimization reached the maximum number of steps before the forces 74: reached the requested precision Fmax < 10. 74: 74: writing lowest energy coordinates. 74: 74: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 74: Potential Energy = -1.6941089e+02 74: Maximum force = 2.1831544e+02 on atom 17 74: Norm of force = 7.9209568e+01 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms) 74: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (572 ms total) 74: 74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. 74: Note that this will require additional global communication steps, 74: which will reduce performance when using multiple ranks. 74: Consider setting nstcomm to a multiple of 100. 74: 74: 74: There were 3 NOTEs 74: 74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: Steepest Descents: 74: Tolerance (Fmax) = 1.00000e+01 74: Number of steps = 4 74: 74: writing lowest energy coordinates. 74: 74: Steepest Descents converged to Fmax < 10 in 1 steps 74: Potential Energy = -9.7425687e-01 74: Maximum force = 4.0132279e+00 on atom 1 74: Norm of force = 1.6383933e+00 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. 74: Note that this will require additional global communication steps, 74: which will reduce performance when using multiple ranks. 74: Consider setting nstcomm to a multiple of 100. 74: 74: 74: There were 3 NOTEs 74: 74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: Polak-Ribiere Conjugate Gradients: 74: Tolerance (Fmax) = 1.00000e+01 74: Number of steps = 4 74: F-max = 4.01323e+00 on atom 1 74: F-Norm = 1.63839e+00 74: 74: 74: writing lowest energy coordinates. 74: 74: Polak-Ribiere Conjugate Gradients converged to Fmax < 10 in 0 steps 74: Potential Energy = -9.9064195e-01 74: Maximum force = 2.5781672e+00 on atom 1 74: Norm of force = 1.0525324e+00 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: 74: 74: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 74: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 74: 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. 74: Note that this will require additional global communication steps, 74: which will reduce performance when using multiple ranks. 74: Consider setting nstcomm to a multiple of 100. 74: 74: 74: There were 3 NOTEs 74: 74: There was 1 WARNING 74: 74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: Low-Memory BFGS Minimizer: 74: Tolerance (Fmax) = 1.00000e+01 74: Number of steps = 4 74: Using 10 BFGS correction steps. 74: 74: F-max = 4.01323e+00 on atom 1 74: F-Norm = 1.63839e+00 74: 74: 74: writing lowest energy coordinates. 74: 74: Low-Memory BFGS Minimizer converged to Fmax < 10 in -1 steps 74: Potential Energy = -9.9064195e-01 74: Maximum force = 2.5781672e+00 on atom 1 74: Norm of force = 1.0525324e+00 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (4 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: 74: Generated 20503 of the 20503 non-bonded parameter combinations 74: Generating 1-4 interactions: fudge = 1 74: 74: Generated 17396 of the 20503 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'Glycine' 74: Number of degrees of freedom in T-Coupling group System is 27.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. 74: Note that this will require additional global communication steps, 74: which will reduce performance when using multiple ranks. 74: Consider setting nstcomm to a multiple of 100. 74: 74: 74: There were 4 NOTEs 74: 74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: Steepest Descents: 74: Tolerance (Fmax) = 1.00000e+01 74: Number of steps = 4 74: 74: Energy minimization reached the maximum number of steps before the forces 74: reached the requested precision Fmax < 10. 74: 74: writing lowest energy coordinates. 74: 74: Steepest Descents did not converge to Fmax < 10 in 5 steps. 74: Potential Energy = 3.1939685e+02 74: Maximum force = 9.9704248e+03 on atom 9 74: Norm of force = 4.6227543e+03 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (50 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: 74: Generating 1-4 interactions: fudge = 1 74: Generated 20503 of the 20503 non-bonded parameter combinations 74: 74: Generated 17396 of the 20503 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'Glycine' 74: Number of degrees of freedom in T-Coupling group System is 27.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_Energy 74: This run will generate roughly 0 Mb of data 74: MinimizationTest_WithinTolerances_4_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. 74: Note that this will require additional global communication steps, 74: which will reduce performance when using multiple ranks. 74: Consider setting nstcomm to a multiple of 100. 74: 74: 74: There were 4 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: Polak-Ribiere Conjugate Gradients: 74: Tolerance (Fmax) = 1.00000e+01 74: Number of steps = 4 74: F-max = 2.41672e+04 on atom 10 74: F-Norm = 1.19357e+04 74: 74: 74: Energy minimization reached the maximum number of steps before the forces 74: reached the requested precision Fmax < 10. 74: 74: writing lowest energy coordinates. 74: 74: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 74: Potential Energy = 1.5625757e+02 74: Maximum force = 7.5018242e+03 on atom 9 74: Norm of force = 3.6139019e+03 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (51 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. 74: 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: 74: 74: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 74: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 74: 74: Generating 1-4 interactions: fudge = 1 74: Generated 20503 of the 20503 non-bonded parameter combinations 74: 74: Generated 17396 of the 20503 1-4 parameter combinations 74: 74: Excluding 3 bonded neighbours molecule type 'Glycine' 74: Number of degrees of freedom in T-Coupling group System is 27.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. 74: Note that this will require additional global communication steps, 74: which will reduce performance when using multiple ranks. 74: Consider setting nstcomm to a multiple of 100. 74: 74: 74: There were 4 NOTEs 74: 74: There was 1 WARNING 74: 74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: Low-Memory BFGS Minimizer: 74: Tolerance (Fmax) = 1.00000e+01 74: Number of steps = 4 74: Using 10 BFGS correction steps. 74: 74: F-max = 2.41672e+04 on atom 10 74: F-Norm = 1.19357e+04 74: 74: 74: Energy minimization has stopped, but the forces have not converged to the 74: requested precision Fmax < 10 (which may not be possible for your system). It 74: stopped because the algorithm tried to make a new step whose size was too 74: small, or there was no change in the energy since last step. Either way, we 74: regard the minimization as converged to within the available machine 74: precision, given your starting configuration and EM parameters. 74: 74: Double precision normally gives you higher accuracy, but this is often not 74: needed for preparing to run molecular dynamics. 74: 74: writing lowest energy coordinates. 74: 74: Low-Memory BFGS Minimizer converged to machine precision in 0 steps, 74: but did not reach the requested Fmax < 10. 74: Potential Energy = 5.6111725e+02 74: Maximum force = 1.2685490e+04 on atom 10 74: Norm of force = 6.0643616e+03 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (52 ms) 74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (168 ms total) 74: 74: [----------] Global test environment tear-down 74: [==========] 12 tests from 2 test suites ran. (789 ms total) 74: [ PASSED ] 12 tests. 74/96 Test #74: Minimize1RankTests ........................... Passed 1.15 sec test 75 Start 75: Minimize2RankTests 75: Test command: /usr/bin/mpiexec "-n" "2" "/build/reproducible-path/gromacs-2025.1/build/mpi/bin/minimize-test" "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/Minimize2RankTests.xml" 75: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 75: Test timeout computed to be: 600 75: [==========] Running 12 tests from 2 test suites. 75: [----------] Global test environment set-up. 75: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of 75: your simulation. 75: 75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 75: Generated 330891 of the 330891 non-bonded parameter combinations 75: Generating 1-4 interactions: fudge = 0.5 75: 75: Generated 330891 of the 330891 1-4 parameter combinations 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: Number of degrees of freedom in T-Coupling group System is 27.00 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. 75: 75: 75: 75: This run will generate roughly 0 Mb of data 75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. 75: Note that this will require additional global communication steps, 75: which will reduce performance when using multiple ranks. 75: Consider setting nstcomm to a multiple of 100. 75: 75: 75: There were 4 NOTEs 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process 75: 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: 75: Steepest Descents: 75: Tolerance (Fmax) = 1.00000e+01 75: Number of steps = 4 75: 75: Energy minimization reached the maximum number of steps before the forces 75: reached the requested precision Fmax < 10. 75: 75: writing lowest energy coordinates. 75: 75: Steepest Descents did not converge to Fmax < 10 in 5 steps. 75: Potential Energy = -4.7990963e+01 75: Maximum force = 1.8629601e+02 on atom 13 75: Norm of force = 8.7721907e+01 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (256 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of 75: your simulation. 75: 75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: 75: Generated 330891 of the 330891 non-bonded parameter combinations 75: Generating 1-4 interactions: fudge = 0.5 75: 75: Generated 330891 of the 330891 1-4 parameter combinations 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: Number of degrees of freedom in T-Coupling group System is 27.00 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. 75: 75: 75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. 75: Note that this will require additional global communication steps, 75: which will reduce performance when using multiple ranks. 75: Consider setting nstcomm to a multiple of 100. 75: 75: 75: There were 4 NOTEs 75: 75: This run will generate roughly 0 Mb of data 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process 75: 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: 75: Polak-Ribiere Conjugate Gradients: 75: Tolerance (Fmax) = 1.00000e+01 75: Number of steps = 4 75: F-max = 3.02331e+02 on atom 3 75: F-Norm = 1.18024e+02 75: 75: 75: Energy minimization reached the maximum number of steps before the forces 75: reached the requested precision Fmax < 10. 75: 75: writing lowest energy coordinates. 75: 75: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 75: Potential Energy = -5.5862366e+01 75: Maximum force = 4.2726111e+02 on atom 13 75: Norm of force = 1.8452509e+02 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (217 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of 75: your simulation. 75: 75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: 75: Generating 1-4 interactions: fudge = 1 75: Generated 20503 of the 20503 non-bonded parameter combinations 75: 75: Generated 17396 of the 20503 1-4 parameter combinations 75: 75: Excluding 3 bonded neighbours molecule type 'Glycine' 75: 75: turning H bonds into constraints... 75: Number of degrees of freedom in T-Coupling group System is 22.00 75: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. 75: 75: 75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. 75: Note that this will require additional global communication steps, 75: which will reduce performance when using multiple ranks. 75: Consider setting nstcomm to a multiple of 100. 75: 75: 75: There were 4 NOTEs 75: 75: This run will generate roughly 0 Mb of data 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process 75: 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: 75: Steepest Descents: 75: Tolerance (Fmax) = 1.00000e+01 75: Number of steps = 4 75: 75: Energy minimization reached the maximum number of steps before the forces 75: reached the requested precision Fmax < 10. 75: 75: writing lowest energy coordinates. 75: 75: Steepest Descents did not converge to Fmax < 10 in 5 steps. 75: Potential Energy = 3.1937720e+02 75: Maximum force = 9.9988643e+03 on atom 9 75: Norm of force = 4.6166993e+03 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (52 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of 75: your simulation. 75: 75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: 75: Generating 1-4 interactions: fudge = 1 75: Generated 20503 of the 20503 non-bonded parameter combinations 75: 75: Generated 17396 of the 20503 1-4 parameter combinations 75: 75: Excluding 3 bonded neighbours molecule type 'Glycine' 75: 75: turning H bonds into constraints... 75: 75: NOTE 3 [file glycine_vacuo.top, line 12]: 75: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 75: 75: Number of degrees of freedom in T-Coupling group System is 22.00 75: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. 75: 75: 75: 75: This run will generate roughly 0 Mb of data 75: 75: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. 75: Note that this will require additional global communication steps, 75: which will reduce performance when using multiple ranks. 75: Consider setting nstcomm to a multiple of 100. 75: 75: 75: There were 5 NOTEs 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process 75: 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: 75: Polak-Ribiere Conjugate Gradients: 75: Tolerance (Fmax) = 1.00000e+01 75: Number of steps = 4 75: F-max = 2.41575e+04 on atom 10 75: F-Norm = 1.18451e+04 75: 75: 75: Energy minimization reached the maximum number of steps before the forces 75: reached the requested precision Fmax < 10. 75: 75: writing lowest energy coordinates. 75: 75: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 75: Potential Energy = 1.5174432e+02 75: Maximum force = 7.4208867e+03 on atom 9 75: Norm of force = 3.5692995e+03 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (49 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of 75: your simulation. 75: 75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: 75: Generating 1-4 interactions: fudge = 0.5 75: Generated 2145 of the 2145 non-bonded parameter combinations 75: 75: Generated 2145 of the 2145 1-4 parameter combinations 75: 75: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 75: 75: turning all bonds into constraints... 75: 75: NOTE 3 [file unknown]: 75: You are using constraints on all bonds, whereas the forcefield has been 75: parametrized only with constraints involving hydrogen atoms. We suggest 75: using constraints = h-bonds instead, this will also improve performance. 75: 75: 75: Cleaning up constraints and constant bonded interactions with virtual sites 75: 75: Removed 18 Angles with virtual sites, 21 left 75: 75: Removed 10 Proper Dih.s with virtual sites, 44 left 75: 75: Converted 15 Constraints with virtual sites to connections, 7 left 75: Number of degrees of freedom in T-Coupling group System is 23.00 75: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. 75: 75: 75: 75: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. 75: Note that this will require additional global communication steps, 75: which will reduce performance when using multiple ranks. 75: Consider setting nstcomm to a multiple of 100. 75: 75: 75: There were 5 NOTEs 75: 75: This run will generate roughly 0 Mb of data 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Update groups can not be used for this system because an incompatible virtual site type is used 75: 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process 75: 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: 75: Steepest Descents: 75: Tolerance (Fmax) = 1.00000e+01 75: Number of steps = 4 75: 75: Energy minimization reached the maximum number of steps before the forces 75: reached the requested precision Fmax < 10. 75: 75: writing lowest energy coordinates. 75: 75: Steepest Descents did not converge to Fmax < 10 in 5 steps. 75: Potential Energy = -1.5698450e+02 75: Maximum force = 4.5703549e+02 on atom 17 75: Norm of force = 1.8327631e+02 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of 75: your simulation. 75: 75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: 75: Generating 1-4 interactions: fudge = 0.5 75: Generated 2145 of the 2145 non-bonded parameter combinations 75: 75: Generated 2145 of the 2145 1-4 parameter combinations 75: 75: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 75: 75: turning all bonds into constraints... 75: 75: NOTE 3 [file unknown]: 75: You are using constraints on all bonds, whereas the forcefield has been 75: parametrized only with constraints involving hydrogen atoms. We suggest 75: using constraints = h-bonds instead, this will also improve performance. 75: 75: 75: NOTE 4 [file unknown]: 75: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 75: 75: 75: Cleaning up constraints and constant bonded interactions with virtual sites 75: 75: Removed 18 Angles with virtual sites, 21 left 75: 75: Removed 10 Proper Dih.s with virtual sites, 44 left 75: 75: Converted 15 Constraints with virtual sites to connections, 7 left 75: 75: This run will generate roughly 0 Mb of data 75: Number of degrees of freedom in T-Coupling group System is 23.00 75: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 75: 75: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. 75: 75: 75: 75: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. 75: Note that this will require additional global communication steps, 75: which will reduce performance when using multiple ranks. 75: Consider setting nstcomm to a multiple of 100. 75: 75: 75: There were 6 NOTEs 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Update groups can not be used for this system because an incompatible virtual site type is used 75: 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process 75: 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: 75: Polak-Ribiere Conjugate Gradients: 75: Tolerance (Fmax) = 1.00000e+01 75: Number of steps = 4 75: F-max = 1.06799e+03 on atom 28 75: F-Norm = 4.26916e+02 75: 75: 75: Energy minimization reached the maximum number of steps before the forces 75: reached the requested precision Fmax < 10. 75: 75: writing lowest energy coordinates. 75: 75: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 75: Potential Energy = -1.6941107e+02 75: Maximum force = 2.1831662e+02 on atom 17 75: Norm of force = 7.9213110e+01 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms) 75: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (595 ms total) 75: 75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of 75: your simulation. 75: 75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. 75: Note that this will require additional global communication steps, 75: which will reduce performance when using multiple ranks. 75: Consider setting nstcomm to a multiple of 100. 75: 75: 75: There were 3 NOTEs 75: 75: This run will generate roughly 0 Mb of data 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process 75: 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: 75: Steepest Descents: 75: Tolerance (Fmax) = 1.00000e+01 75: Number of steps = 4 75: 75: writing lowest energy coordinates. 75: 75: Steepest Descents converged to Fmax < 10 in 1 steps 75: Potential Energy = -9.7425687e-01 75: Maximum force = 4.0132279e+00 on atom 3 75: Norm of force = 1.6383933e+00 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (5 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of 75: your simulation. 75: 75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. 75: Note that this will require additional global communication steps, 75: which will reduce performance when using multiple ranks. 75: Consider setting nstcomm to a multiple of 100. 75: 75: 75: There were 3 NOTEs 75: 75: This run will generate roughly 0 Mb of data 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process 75: 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: 75: Polak-Ribiere Conjugate Gradients: 75: Tolerance (Fmax) = 1.00000e+01 75: Number of steps = 4 75: F-max = 4.01323e+00 on atom 3 75: F-Norm = 1.63839e+00 75: 75: 75: writing lowest energy coordinates. 75: 75: Polak-Ribiere Conjugate Gradients converged to Fmax < 10 in 0 steps 75: Potential Energy = -9.9064195e-01 75: Maximum force = 2.5781672e+00 on atom 3 75: Norm of force = 1.0525324e+00 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of 75: your simulation. 75: 75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: 75: 75: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 75: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 75: 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. 75: Note that this will require additional global communication steps, 75: en using multiple ranks. 75: Consider setting nstcomm to a multiple of 100. 75: 75: 75: There were 3 NOTEs 75: 75: There was 1 WARNING 75: which will reduce performance wh 75: This run will generate roughly 0 Mb of data 75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of 75: your simulation. 75: 75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: 75: Generating 1-4 interactions: fudge = 1 75: Generated 20503 of the 20503 non-bonded parameter combinations 75: 75: Generated 17396 of the 20503 1-4 parameter combinations 75: 75: Excluding 3 bonded neighbours molecule type 'Glycine' 75: Number of degrees of freedom in T-Coupling group System is 27.00 75: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. 75: 75: 75: 75: This run will generate roughly 0 Mb of data 75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. 75: Note that this will require additional global communication steps, 75: which will reduce performance when using multiple ranks. 75: Consider setting nstcomm to a multiple of 100. 75: 75: 75: There were 4 NOTEs 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process 75: 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: 75: Steepest Descents: 75: Tolerance (Fmax) = 1.00000e+01 75: Number of steps = 4 75: 75: Energy minimization reached the maximum number of steps before the forces 75: reached the requested precision Fmax < 10. 75: 75: writing lowest energy coordinates. 75: 75: Steepest Descents did not converge to Fmax < 10 in 5 steps. 75: Potential Energy = 3.1939673e+02 75: Maximum force = 9.9704229e+03 on atom 9 75: Norm of force = 4.6227558e+03 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (54 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of 75: your simulation. 75: 75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: 75: Generating 1-4 interactions: fudge = 1 75: Generated 20503 of the 20503 non-bonded parameter combinations 75: 75: Generated 17396 of the 20503 1-4 parameter combinations 75: 75: Excluding 3 bonded neighbours molecule type 'Glycine' 75: Number of degrees of freedom in T-Coupling group System is 27.00 75: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. 75: 75: 75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. 75: Note that this will require additional global communication steps, 75: which will reduce performance when using multiple ranks. 75: Consider setting nstcomm to a multiple of 100. 75: 75: 75: There were 4 NOTEs 75: 75: This run will generate roughly 0 Mb of data 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process 75: 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: 75: Polak-Ribiere Conjugate Gradients: 75: Tolerance (Fmax) = 1.00000e+01 75: Number of steps = 4 75: F-max = 2.41672e+04 on atom 10 75: F-Norm = 1.19357e+04 75: 75: 75: Energy minimization reached the maximum number of steps before the forces 75: reached the requested precision Fmax < 10. 75: 75: writing lowest energy coordinates. 75: 75: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 75: Potential Energy = 1.5625764e+02 75: Maximum force = 7.5018237e+03 on atom 9 75: Norm of force = 3.6139019e+03 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (53 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of 75: your simulation. 75: 75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: 75: 75: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 75: 75: Generating 1-4 interactions: fudge = 1 75: Generated 20503 of the 20503 non-bonded parameter combinations 75: 75: Generated 17396 of the 20503 1-4 parameter combinations 75: 75: Excluding 3 bonded neighbours molecule type 'Glycine' 75: Number of degrees of freedom in T-Coupling group System is 27.00 75: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. 75: 75: 75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. 75: Note that this will require additional global communication steps, 75: which will reduce performance when using multiple ranks. 75: Consider setting nstcomm to a multiple of 100. 75: 75: 75: There were 4 NOTEs 75: 75: There was 1 WARNING 75: 75: This run will generate roughly 0 Mb of data 75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (48 ms) 75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (170 ms total) 75: 75: [----------] Global test environment tear-down 75: [==========] 12 tests from 2 test suites ran. (824 ms total) 75: [ PASSED ] 12 tests. 75/96 Test #75: Minimize2RankTests ........................... Passed 1.20 sec test 76 Start 76: MdrunNonIntegratorTests 76: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-non-integrator-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunNonIntegratorTests.xml" 76: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 76: Test timeout computed to be: 600 76: [==========] Running 46 tests from 3 test suites. 76: [----------] Global test environment set-up. 76: [----------] 1 test from NonbondedBenchTest 76: [ RUN ] NonbondedBenchTest.BasicEndToEndTest 76: SIMD width: 4 76: System size: 3000 atoms 76: Cut-off radius: 1 nm 76: Number of threads: 1 76: Number of iterations: 1 76: Compute energies: no 76: Ewald excl. corr.: analytical 76: 76: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 76: total useful 76: Ewald all geom. 4xM 10.486 10.4855 0.1135 0.0601 76: [ OK ] NonbondedBenchTest.BasicEndToEndTest (15 ms) 76: [----------] 1 test from NonbondedBenchTest (15 ms total) 76: 76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Number of degrees of freedom in T-Coupling group System is 33.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_input.mdp]: 76: NVE simulation: will use the initial temperature of 68.810 K for 76: determining the Verlet buffer size 76: 76: 76: There were 3 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'Argon' 76: 16 steps, 0.0 ps. 76: Generated 1 of the 1 non-bonded parameter combinations 76: 76: Excluding 1 bonded neighbours molecule type 'Argon' 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.017 0.008 198.9 76: (ns/day) (hour/ns) 76: Performance: 172.958 0.139 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun 'Argon', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.trr' 76: 76: trr version: GMX_trn_file (single precision) 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 193.0 76: (ns/day) (hour/ns) 76: Performance: 2391.535 0.010 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (17 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Number of degrees of freedom in T-Coupling group System is 33.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: 76: NVE simulation: will use the initial temperature of 68.810 K for 76: determining the Verlet buffer size 76: 76: 76: There were 3 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'Argon' 76: 16 steps, 0.0 ps. 76: Generated 1 of the 1 non-bonded parameter combinations 76: 76: Excluding 1 bonded neighbours molecule type 'Argon' 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.014 0.007 199.3 76: (ns/day) (hour/ns) 76: Performance: 213.420 0.112 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun 'Argon', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 23 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 192.5 76: (ns/day) (hour/ns) 76: Performance: 2554.143 0.009 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (13 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Number of degrees of freedom in T-Coupling group System is 33.00 76: 76: There were 2 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'Argon' 76: 16 steps, 0.0 ps. 76: Generated 1 of the 1 non-bonded parameter combinations 76: 76: Excluding 1 bonded neighbours molecule type 'Argon' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.713 nm, buffer size 0.013 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.014 0.007 198.8 76: (ns/day) (hour/ns) 76: Performance: 214.565 0.112 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun 'Argon', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 192.9 76: (ns/day) (hour/ns) 76: Performance: 2417.815 0.010 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (14 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Number of degrees of freedom in T-Coupling group System is 33.00 76: 76: There were 2 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'Argon' 76: 16 steps, 0.0 ps. 76: Generated 1 of the 1 non-bonded parameter combinations 76: 76: Excluding 1 bonded neighbours molecule type 'Argon' 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.013 0.007 198.8 76: (ns/day) (hour/ns) 76: Performance: 217.735 0.110 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun 'Argon', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 192.8 76: (ns/day) (hour/ns) 76: Performance: 2483.109 0.010 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (13 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: 76: NVE simulation: will use the initial temperature of 398.997 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.013 0.007 198.2 76: (ns/day) (hour/ns) 76: Performance: 223.916 0.107 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun 'spc2', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 192.5 76: (ns/day) (hour/ns) 76: Performance: 2411.191 0.010 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (238 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: 76: NVE simulation: will use the initial temperature of 398.997 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.022 0.011 199.4 76: (ns/day) (hour/ns) 76: Performance: 134.382 0.179 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun 'spc2', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.000 191.6 76: (ns/day) (hour/ns) 76: Performance: 3852.779 0.006 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (230 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.738 nm, buffer size 0.038 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.012 0.006 198.8 76: (ns/day) (hour/ns) 76: Performance: 236.809 0.101 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun 'spc2', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 25 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 193.0 76: (ns/day) (hour/ns) 76: Performance: 2310.800 0.010 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (230 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.013 0.007 198.5 76: (ns/day) (hour/ns) 76: Performance: 220.620 0.109 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun 'spc2', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 192.3 76: (ns/day) (hour/ns) 76: Performance: 2405.542 0.010 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (230 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: 76: NOTE 3 [file unknown]: 76: You are using constraints on all bonds, whereas the forcefield has been 76: parametrized only with constraints involving hydrogen atoms. We suggest 76: using constraints = h-bonds instead, this will also improve performance. 76: 76: Number of degrees of freedom in T-Coupling group System is 23.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 76: NVE simulation: will use the initial temperature of 456.887 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 76: There are 9 non-linear virtual site constructions. Their contribution to 76: the energy error is approximated. In most cases this does not affect the 76: error significantly. 76: 76: 76: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 6 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Update groups can not be used for this system because an incompatible virtual site type is used 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'Alanine dipeptide in vacuo' 76: 16 steps, 0.0 ps. 76: Generated 2145 of the 2145 non-bonded parameter combinations 76: 76: Generated 2145 of the 2145 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 76: 76: turning all bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 76: 76: Cleaning up constraints and constant bonded interactions with virtual sites 76: 76: Removed 18 Angles with virtual sites, 21 left 76: 76: Removed 10 Proper Dih.s with virtual sites, 44 left 76: 76: Converted 15 Constraints with virtual sites to connections, 7 left 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.742 nm, buffer size 0.042 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.737 nm, buffer size 0.037 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.018 0.009 198.8 76: (ns/day) (hour/ns) 76: Performance: 163.005 0.147 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Update groups can not be used for this system because an incompatible virtual site type is used 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun 'Alanine dipeptide in vacuo', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 194.1 76: (ns/day) (hour/ns) 76: Performance: 1687.372 0.014 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (23 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: 76: NOTE 3 [file unknown]: 76: You are using constraints on all bonds, whereas the forcefield has been 76: parametrized only with constraints involving hydrogen atoms. We suggest 76: using constraints = h-bonds instead, this will also improve performance. 76: 76: Number of degrees of freedom in T-Coupling group System is 23.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 76: NVE simulation: will use the initial temperature of 456.887 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 76: There are 9 non-linear virtual site constructions. Their contribution to 76: the energy error is approximated. In most cases this does not affect the 76: error significantly. 76: 76: 76: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 6 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Update groups can not be used for this system because an incompatible virtual site type is used 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'Alanine dipeptide in vacuo' 76: 16 steps, 0.0 ps. 76: Generated 2145 of the 2145 non-bonded parameter combinations 76: 76: Generated 2145 of the 2145 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 76: 76: turning all bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 76: 76: Cleaning up constraints and constant bonded interactions with virtual sites 76: 76: Removed 18 Angles with virtual sites, 21 left 76: 76: Removed 10 Proper Dih.s with virtual sites, 44 left 76: 76: Converted 15 Constraints with virtual sites to connections, 7 left 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.742 nm, buffer size 0.042 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.737 nm, buffer size 0.037 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.016 0.008 199.0 76: (ns/day) (hour/ns) 76: Performance: 183.008 0.131 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Update groups can not be used for this system because an incompatible virtual site type is used 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun 'Alanine dipeptide in vacuo', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 193.8 76: (ns/day) (hour/ns) 76: Performance: 1718.436 0.014 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (21 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: 76: NOTE 3 [file unknown]: 76: You are using constraints on all bonds, whereas the forcefield has been 76: parametrized only with constraints involving hydrogen atoms. We suggest 76: using constraints = h-bonds instead, this will also improve performance. 76: 76: Number of degrees of freedom in T-Coupling group System is 23.00 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: 76: There are 9 non-linear virtual site constructions. Their contribution to 76: the energy error is approximated. In most cases this does not affect the 76: error significantly. 76: 76: 76: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 5 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 76: 76: Update groups can not be used for this system because an incompatible virtual site type is used 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'Alanine dipeptide in vacuo' 76: 16 steps, 0.0 ps. 76: Generated 2145 of the 2145 non-bonded parameter combinations 76: 76: Generated 2145 of the 2145 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 76: 76: turning all bonds into constraints... 76: 76: Cleaning up constraints and constant bonded interactions with virtual sites 76: 76: Removed 18 Angles with virtual sites, 21 left 76: 76: Removed 10 Proper Dih.s with virtual sites, 44 left 76: 76: Converted 15 Constraints with virtual sites to connections, 7 left 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.754 nm, buffer size 0.054 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.014 0.007 198.9 76: (ns/day) (hour/ns) 76: Performance: 208.841 0.115 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 76: 76: Update groups can not be used for this system because an incompatible virtual site type is used 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun 'Alanine dipeptide in vacuo', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 194.0 76: (ns/day) (hour/ns) 76: Performance: 1735.379 0.014 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (76 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: 76: NOTE 3 [file unknown]: 76: You are using constraints on all bonds, whereas the forcefield has been 76: parametrized only with constraints involving hydrogen atoms. We suggest 76: using constraints = h-bonds instead, this will also improve performance. 76: 76: Number of degrees of freedom in T-Coupling group System is 23.00 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: 76: There are 9 non-linear virtual site constructions. Their contribution to 76: the energy error is approximated. In most cases this does not affect the 76: error significantly. 76: 76: 76: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 5 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 76: 76: Update groups can not be used for this system because an incompatible virtual site type is used 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'Alanine dipeptide in vacuo' 76: 16 steps, 0.0 ps. 76: Generated 2145 of the 2145 non-bonded parameter combinations 76: 76: Generated 2145 of the 2145 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 76: 76: turning all bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro' 76: 76: Cleaning up constraints and constant bonded interactions with virtual sites 76: 76: Removed 18 Angles with virtual sites, 21 left 76: 76: Removed 10 Proper Dih.s with virtual sites, 44 left 76: 76: Converted 15 Constraints with virtual sites to connections, 7 left 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.733 nm, buffer size 0.033 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.729 nm, buffer size 0.029 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.014 0.007 198.9 76: (ns/day) (hour/ns) 76: Performance: 205.449 0.117 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 76: 76: Update groups can not be used for this system because an incompatible virtual site type is used 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun 'Alanine dipeptide in vacuo', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 193.8 76: (ns/day) (hour/ns) 76: Performance: 1765.719 0.014 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (41 ms) 76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1152 ms total) 76: 76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_input.mdp]: 76: NVE simulation: will use the initial temperature of 294.908 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.039 0.020 199.4 76: (ns/day) (hour/ns) 76: Performance: 75.281 0.319 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 183.4 76: (ns/day) (hour/ns) 76: Performance: 1313.840 0.018 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (34 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: 76: NVE simulation: will use the initial temperature of 294.908 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.020 0.010 198.4 76: (ns/day) (hour/ns) 76: Performance: 146.800 0.163 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 182.9 76: (ns/day) (hour/ns) 76: Performance: 1375.133 0.017 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (24 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: 76: NVE simulation: will use the initial temperature of 294.908 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.023 0.011 198.7 76: (ns/day) (hour/ns) 76: Performance: 129.316 0.186 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 183.8 76: (ns/day) (hour/ns) 76: Performance: 1446.828 0.017 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (26 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: 76: NVE simulation: will use the initial temperature of 294.908 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.017 0.009 198.1 76: (ns/day) (hour/ns) 76: Performance: 170.857 0.140 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 183.1 76: (ns/day) (hour/ns) 76: Performance: 1400.135 0.017 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (23 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: 76: NVE simulation: will use the initial temperature of 294.908 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.018 0.009 198.1 76: (ns/day) (hour/ns) 76: Performance: 160.977 0.149 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 184.5 76: (ns/day) (hour/ns) 76: Performance: 1937.294 0.012 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (22 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: 76: NVE simulation: will use the initial temperature of 294.908 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.019 0.010 199.0 76: (ns/day) (hour/ns) 76: Performance: 154.308 0.156 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 185.1 76: (ns/day) (hour/ns) 76: Performance: 1877.657 0.013 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (21 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: 76: NVE simulation: will use the initial temperature of 294.908 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.018 0.009 198.9 76: (ns/day) (hour/ns) 76: Performance: 158.664 0.151 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 184.7 76: (ns/day) (hour/ns) 76: Performance: 1949.555 0.012 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (21 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: 76: NVE simulation: will use the initial temperature of 294.908 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.021 0.010 199.1 76: (ns/day) (hour/ns) 76: Performance: 140.265 0.171 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 185.2 76: (ns/day) (hour/ns) 76: Performance: 1889.173 0.013 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (22 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: 76: NVE simulation: will use the initial temperature of 294.908 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.018 0.009 198.9 76: (ns/day) (hour/ns) 76: Performance: 161.146 0.149 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 184.4 76: (ns/day) (hour/ns) 76: Performance: 1388.772 0.017 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (23 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: 76: NVE simulation: will use the initial temperature of 294.908 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.020 0.010 199.0 76: (ns/day) (hour/ns) 76: Performance: 147.850 0.162 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 184.5 76: (ns/day) (hour/ns) 76: Performance: 1420.474 0.017 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (24 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: 76: NVE simulation: will use the initial temperature of 294.908 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.018 0.009 198.3 76: (ns/day) (hour/ns) 76: Performance: 160.236 0.150 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 183.5 76: (ns/day) (hour/ns) 76: Performance: 1419.819 0.017 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (23 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: 76: NVE simulation: will use the initial temperature of 294.908 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.026 0.013 199.5 76: (ns/day) (hour/ns) 76: Performance: 114.486 0.210 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 183.5 76: (ns/day) (hour/ns) 76: Performance: 1371.764 0.017 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (27 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: 76: NVE simulation: will use the initial temperature of 294.908 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.022 0.011 199.5 76: (ns/day) (hour/ns) 76: Performance: 130.943 0.183 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 184.0 76: (ns/day) (hour/ns) 76: Performance: 1410.070 0.017 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (25 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: 76: NVE simulation: will use the initial temperature of 294.908 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.022 0.011 199.5 76: (ns/day) (hour/ns) 76: Performance: 132.139 0.182 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 183.1 76: (ns/day) (hour/ns) 76: Performance: 1444.115 0.017 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (25 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: 76: NVE simulation: will use the initial temperature of 294.908 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.023 0.012 199.6 76: (ns/day) (hour/ns) 76: Performance: 126.509 0.190 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 183.4 76: (ns/day) (hour/ns) 76: Performance: 1359.354 0.018 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (25 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: 76: NVE simulation: will use the initial temperature of 294.908 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.021 0.011 199.6 76: (ns/day) (hour/ns) 76: Performance: 136.902 0.175 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 184.5 76: (ns/day) (hour/ns) 76: Performance: 2031.188 0.012 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (24 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: 76: NVE simulation: will use the initial temperature of 294.908 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.023 0.012 199.6 76: (ns/day) (hour/ns) 76: Performance: 126.989 0.189 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 18 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 182.6 76: (ns/day) (hour/ns) 76: Performance: 1357.856 0.018 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (25 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: 76: NVE simulation: will use the initial temperature of 294.908 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.022 0.011 199.6 76: (ns/day) (hour/ns) 76: Performance: 134.493 0.178 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 184.2 76: (ns/day) (hour/ns) 76: Performance: 1338.096 0.018 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (24 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: 76: NVE simulation: will use the initial temperature of 294.908 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.026 0.013 199.7 76: (ns/day) (hour/ns) 76: Performance: 111.720 0.215 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 183.8 76: (ns/day) (hour/ns) 76: Performance: 1341.301 0.018 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (27 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: 76: NVE simulation: will use the initial temperature of 294.908 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.023 0.012 199.7 76: (ns/day) (hour/ns) 76: Performance: 126.159 0.190 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 181.1 76: (ns/day) (hour/ns) 76: Performance: 1397.594 0.017 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (25 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: 76: NVE simulation: will use the initial temperature of 294.908 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.031 0.015 199.7 76: (ns/day) (hour/ns) 76: Performance: 96.001 0.250 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 184.5 76: (ns/day) (hour/ns) 76: Performance: 1384.403 0.017 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (29 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: 76: NVE simulation: will use the initial temperature of 294.908 K for 76: determining the Verlet buffer size 76: 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 4 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 294.908 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.023 0.011 199.6 76: (ns/day) (hour/ns) 76: Performance: 129.226 0.186 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 183.9 76: (ns/day) (hour/ns) 76: Performance: 1320.033 0.018 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (25 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.018 0.009 198.9 76: (ns/day) (hour/ns) 76: Performance: 165.159 0.145 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 183.4 76: (ns/day) (hour/ns) 76: Performance: 1387.521 0.017 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (30 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.022 0.011 199.0 76: (ns/day) (hour/ns) 76: Performance: 135.851 0.177 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 183.7 76: (ns/day) (hour/ns) 76: Performance: 1341.593 0.018 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (32 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.017 0.009 198.9 76: (ns/day) (hour/ns) 76: Performance: 169.990 0.141 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 183.3 76: (ns/day) (hour/ns) 76: Performance: 1401.728 0.017 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (30 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.019 0.010 198.9 76: (ns/day) (hour/ns) 76: Performance: 152.683 0.157 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 183.0 76: (ns/day) (hour/ns) 76: Performance: 1397.911 0.017 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (31 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.019 0.010 198.9 76: (ns/day) (hour/ns) 76: Performance: 151.642 0.158 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 183.4 76: (ns/day) (hour/ns) 76: Performance: 1392.539 0.017 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (31 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.018 0.009 198.9 76: (ns/day) (hour/ns) 76: Performance: 159.312 0.151 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 183.8 76: (ns/day) (hour/ns) 76: Performance: 1328.860 0.018 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (31 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.020 0.010 198.9 76: (ns/day) (hour/ns) 76: Performance: 147.977 0.162 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 184.1 76: (ns/day) (hour/ns) 76: Performance: 1296.421 0.019 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (31 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.019 0.009 198.9 76: (ns/day) (hour/ns) 76: Performance: 157.323 0.153 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 184.0 76: (ns/day) (hour/ns) 76: Performance: 1283.190 0.019 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (31 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.023 0.011 199.1 76: (ns/day) (hour/ns) 76: Performance: 129.191 0.186 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 183.2 76: (ns/day) (hour/ns) 76: Performance: 1408.780 0.017 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (33 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.017 0.009 198.8 76: (ns/day) (hour/ns) 76: Performance: 172.156 0.139 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 183.4 76: (ns/day) (hour/ns) 76: Performance: 1381.609 0.017 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (30 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 76: that with the Verlet scheme, nstlist has no effect on the accuracy of 76: your simulation. 76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: 76: Generating 1-4 interactions: fudge = 0.5 76: Number of degrees of freedom in T-Coupling group System is 79.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun '30 atom system in water' 76: 16 steps, 0.0 ps. 76: Generated 2485 of the 2485 non-bonded parameter combinations 76: 76: Generated 2485 of the 2485 1-4 parameter combinations 76: 76: Excluding 3 bonded neighbours molecule type 'nonanol' 76: 76: turning H bonds into constraints... 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: turning H bonds into constraints... 76: 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.020 0.010 199.0 76: (ns/day) (hour/ns) 76: Performance: 147.372 0.163 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: 76: Using 1 MPI process 76: Using 2 OpenMP threads 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting md rerun '30 atom system in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.trr' 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: 76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 183.4 76: (ns/day) (hour/ns) 76: Performance: 1389.085 0.017 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (31 ms) 76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (900 ms total) 76: 76: [----------] Global test environment tear-down 76: [==========] 46 tests from 3 test suites ran. (2107 ms total) 76: [ PASSED ] 46 tests. 76/96 Test #76: MdrunNonIntegratorTests ...................... Passed 2.40 sec test 77 Start 77: MdrunTpiTests 77: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-tpi-test "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunTpiTests.xml" 77: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 77: Test timeout computed to be: 600 77: [==========] Running 3 tests from 1 test suite. 77: [----------] Global test environment set-up. 77: [----------] 3 tests from Simple/TpiTest 77: [ RUN ] Simple/TpiTest.ReproducesOutput/0 77: Generating 1-4 interactions: fudge = 0.5 77: Number of degrees of freedom in T-Coupling group System is 1308.00 77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 77: TPI is not implemented for GPUs. 77: 77: Using 1 MPI process 77: Using 1 OpenMP thread 77: 77: 77: NOTE: Thread affinity was not set. 77: Reading frames from gro file '216 water molecules', 648 atoms. 77: Reading frame 0 time 0.000 mu 6.291e+01 6.291e+01 77: Last frame 0 time 0.000 77: Generated 331705 of the 331705 non-bonded parameter combinations 77: 77: Generated 331705 of the 331705 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' 77: 77: Excluding 3 bonded neighbours molecule type 'methane' 77: Analysing residue names: 77: There are: 216 Water residues 77: There are: 1 Other residues 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data 77: [ OK ] Simple/TpiTest.ReproducesOutput/0 (240 ms) 77: [ RUN ] Simple/TpiTest.ReproducesOutput/1 77: Generating 1-4 interactions: fudge = 0.5 77: Number of degrees of freedom in T-Coupling group System is 1308.00 77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 77: TPI is not implemented for GPUs. 77: 77: Using 1 MPI process 77: Using 1 OpenMP thread 77: 77: 77: NOTE: Thread affinity was not set. 77: Reading frames from gro file '216 water molecules', 648 atoms. 77: Reading frame 0 time 0.000 mu 4.535e+01 4.535e+01 77: Last frame 0 time 0.000 77: Generated 331705 of the 331705 non-bonded parameter combinations 77: 77: Generated 331705 of the 331705 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' 77: 77: Excluding 3 bonded neighbours molecule type 'methane' 77: Analysing residue names: 77: There are: 216 Water residues 77: There are: 1 Other residues 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data 77: [ OK ] Simple/TpiTest.ReproducesOutput/1 (226 ms) 77: [ RUN ] Simple/TpiTest.ReproducesOutput/2 77: Generating 1-4 interactions: fudge = 0.5 77: Number of degrees of freedom in T-Coupling group System is 1308.00 77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 77: TPI is not implemented for GPUs. 77: 77: Using 1 MPI process 77: Using 1 OpenMP thread 77: 77: 77: NOTE: Thread affinity was not set. 77: Reading frames from gro file '216 water molecules', 648 atoms. 77: Reading frame 0 time 0.000 mu 6.203e+01 6.203e+01 77: Last frame 0 time 0.000 77: Generated 331705 of the 331705 non-bonded parameter combinations 77: 77: Generated 331705 of the 331705 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' 77: 77: Excluding 3 bonded neighbours molecule type 'methane' 77: Analysing residue names: 77: There are: 216 Water residues 77: There are: 1 Other residues 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data 77: [ OK ] Simple/TpiTest.ReproducesOutput/2 (229 ms) 77: [----------] 3 tests from Simple/TpiTest (696 ms total) 77: 77: [----------] Global test environment tear-down 77: [==========] 3 tests from 1 test suite ran. (719 ms total) 77: [ PASSED ] 3 tests. 77/96 Test #77: MdrunTpiTests ................................ Passed 1.01 sec test 78 Start 78: MdrunMpiTests 78: Test command: /usr/bin/mpiexec "-n" "2" "/build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-mpi-test" "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunMpiTests.xml" 78: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 78: Test timeout computed to be: 600 78: [==========] Running 16 tests from 2 test suites. 78: [----------] Global test environment set-up. 78: [----------] 4 tests from MimicTest 78: [ RUN ] MimicTest.OneQuantumMol 78: Setting the LD random seed to -1125663592 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: 78: 78: Generated 10 of the 10 non-bonded parameter combinations 78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 10 of the 10 1-4 parameter combinations 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 78: Number of degrees of freedom in T-Coupling group rest is 21.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: 78: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 78: NVE simulation with an initial temperature of zero: will use a Verlet 78: buffer of 10%. Check your energy drift! 78: 78: 78: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 78: You are using a plain Coulomb cut-off, which might produce artifacts. 78: You might want to consider using PME electrostatics. 78: 78: 78: 78: This run will generate roughly 0 Mb of data 78: 78: There were 3 NOTEs 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes 78: Using 2 OpenMP threads per MPI process 78: 78: 78: NOTE: The number of threads is not equal to the number of (logical) cpus 78: and the -pin option is set to auto: will not pin threads to cpus. 78: This can lead to significant performance degradation. 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro' 78: 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: 78: NOTE: 17 % of the run time was spent in domain decomposition, 78: 13 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: 78: Core t (s) Wall t (s) (%) 78: Time: 0.002 0.001 382.8 78: (ns/day) (hour/ns) 78: Performance: 139.541 0.172 78: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (10 ms) 78: [ RUN ] MimicTest.AllQuantumMol 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: 78: Setting the LD random seed to -33816865 78: 78: Generated 10 of the 10 non-bonded parameter combinations 78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 10 of the 10 1-4 parameter combinations 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 78: Number of degrees of freedom in T-Coupling group rest is 21.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: 78: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 78: NVE simulation with an initial temperature of zero: will use a Verlet 78: buffer of 10%. Check your energy drift! 78: 78: 78: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 78: You are using a plain Coulomb cut-off, which might produce artifacts. 78: You might want to consider using PME electrostatics. 78: 78: 78: 78: This run will generate roughly 0 Mb of data 78: 78: There were 3 NOTEs 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes 78: Using 2 OpenMP threads per MPI process 78: 78: 78: NOTE: The number of threads is not equal to the number of (logical) cpus 78: and the -pin option is set to auto: will not pin threads to cpus. 78: This can lead to significant performance degradation. 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro' 78: 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: 78: NOTE: 19 % of the run time was spent in domain decomposition, 78: 11 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: 78: Core t (s) Wall t (s) (%) 78: Time: 0.002 0.001 381.9 78: (ns/day) (hour/ns) 78: Performance: 152.745 0.157 78: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (7 ms) 78: [ RUN ] MimicTest.TwoQuantumMol 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: 78: Setting the LD random seed to -6291476 78: 78: Generated 10 of the 10 non-bonded parameter combinations 78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 10 of the 10 1-4 parameter combinations 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 78: 78: Number of degrees of freedom in T-Coupling group rest is 21.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: 78: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 78: NVE simulation with an initial temperature of zero: will use a Verlet 78: buffer of 10%. Check your energy drift! 78: 78: 78: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 78: You are using a plain Coulomb cut-off, which might produce artifacts. 78: You might want to consider using PME electrostatics. 78: 78: 78: This run will generate roughly 0 Mb of data 78: 78: There were 3 NOTEs 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes 78: Using 2 OpenMP threads per MPI process 78: 78: 78: NOTE: The number of threads is not equal to the number of (logical) cpus 78: and the -pin option is set to auto: will not pin threads to cpus. 78: This can lead to significant performance degradation. 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro' 78: 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: 78: NOTE: 19 % of the run time was spent in domain decomposition, 78: 12 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: 78: Core t (s) Wall t (s) (%) 78: Time: 0.002 0.001 381.5 78: (ns/day) (hour/ns) 78: Performance: 154.767 0.155 78: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (7 ms) 78: [ RUN ] MimicTest.BondCuts 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: 78: Setting the LD random seed to -71913906 78: 78: Generated 2211 of the 2211 non-bonded parameter combinations 78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 2211 of the 2211 1-4 parameter combinations 78: 78: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 78: Number of degrees of freedom in T-Coupling group rest is 66.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: 78: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 78: NVE simulation: will use the initial temperature of 300.368 K for 78: determining the Verlet buffer size 78: 78: 78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K 78: 78: Calculated rlist for 1x1 atom pair-list as 1.048 nm, buffer size 0.048 nm 78: 78: Set rlist, assuming 4x4 atom pair-list, to 1.036 nm, buffer size 0.036 nm 78: 78: Note that mdrun will redetermine rlist based on the actual pair-list setup 78: 78: This run will generate roughly 0 Mb of data 78: 78: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 78: You are using a plain Coulomb cut-off, which might produce artifacts. 78: You might want to consider using PME electrostatics. 78: 78: 78: 78: There were 3 NOTEs 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes 78: Using 2 OpenMP threads per MPI process 78: 78: 78: NOTE: The number of threads is not equal to the number of (logical) cpus 78: and the -pin option is set to auto: will not pin threads to cpus. 78: This can lead to significant performance degradation. 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting md rerun 'UNNAMED in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 78: 78: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: 78: NOTE: 19 % of the run time was spent in domain decomposition, 78: 14 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: 78: Core t (s) Wall t (s) (%) 78: Time: 0.002 0.001 385.7 78: (ns/day) (hour/ns) 78: Performance: 150.618 0.159 78: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (16 ms) 78: [----------] 4 tests from MimicTest (42 ms total) 78: 78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 78: Generating 1-4 interactions: fudge = 0.5 78: Setting the LD random seed to -1074287362 78: 78: Generated 3 of the 3 non-bonded parameter combinations 78: 78: Generated 3 of the 3 1-4 parameter combinations 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 78: 78: This run will generate roughly 0 Mb of data 78: Number of degrees of freedom in T-Coupling group rest is 9.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 78: NVE simulation with an initial temperature of zero: will use a Verlet 78: buffer of 10%. Check your energy drift! 78: 78: 78: There was 1 NOTE 78: Setting the LD random seed to -713535617 78: 78: Generated 3 of the 3 non-bonded parameter combinations 78: 78: Generated 3 of the 3 1-4 parameter combinations 78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 78: 78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 78: Number of degrees of freedom in T-Coupling group System is 9.00 78: 78: Calculated rlist for 1x1 atom pair-list as 1.017 nm, buffer size 0.017 nm 78: 78: Set rlist, assuming 4x4 atom pair-list, to 1.005 nm, buffer size 0.005 nm 78: 78: Note that mdrun will redetermine rlist based on the actual pair-list setup 78: 78: This run will generate roughly 0 Mb of data 78: Setting the LD random seed to -1097484581 78: 78: Generated 3 of the 3 non-bonded parameter combinations 78: 78: Generated 3 of the 3 1-4 parameter combinations 78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 78: Number of degrees of freedom in T-Coupling group rest is 9.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 78: NVE simulation with an initial temperature of zero: will use a Verlet 78: buffer of 10%. Check your energy drift! 78: 78: 78: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 78: Calculating fourier grid dimensions for X Y Z 78: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 78: 78: Estimate for the relative computational load of the PME mesh part: 1.00 78: 78: This run will generate roughly 0 Mb of data 78: 78: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 78: The optimal PME mesh load for parallel simulations is below 0.5 78: and for highly parallel simulations between 0.25 and 0.33, 78: for higher performance, increase the cut-off and the PME grid spacing. 78: 78: 78: 78: There were 2 NOTEs 78: Setting the LD random seed to -355009090 78: 78: Generated 3 of the 3 non-bonded parameter combinations 78: 78: Generated 3 of the 3 1-4 parameter combinations 78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 78: 78: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 78: 78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 78: Number of degrees of freedom in T-Coupling group System is 9.00 78: 78: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 78: 78: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 78: 78: Note that mdrun will redetermine rlist based on the actual pair-list setup 78: Calculating fourier grid dimensions for X Y Z 78: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 78: 78: Estimate for the relative computational load of the PME mesh part: 1.00 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 78: The optimal PME mesh load for parallel simulations is below 0.5 78: and for highly parallel simulations between 0.25 and 0.33, 78: for higher performance, increase the cut-off and the PME grid spacing. 78: 78: 78: 78: There was 1 NOTE 78: 78: This run will generate roughly 0 Mb of data 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_No.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes 78: Using 2 OpenMP threads per MPI process 78: 78: 78: NOTE: The number of threads is not equal to the number of (logical) cpus 78: and the -pin option is set to auto: will not pin threads to cpus. 78: This can lead to significant performance degradation. 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'spc2' 78: 20 steps, 0.0 ps. 78: 78: Writing final coordinates. 78: 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. 78: Average load imbalance: 0.6%. 78: The balanceable part of the MD step is 56%, load imbalance is computed from this. 78: Part of the total run time spent waiting due to load imbalance: 0.3%. 78: 78: 78: NOTE: 40 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) 78: Time: 0.031 0.008 397.5 78: (ns/day) (hour/ns) 78: Performance: 236.043 0.102 78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (10 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_TemperatureAndPressure.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Changing nstlist from 10 to 50, rlist from 1.005 to 1.136 78: 78: Using 2 MPI processes 78: Using 2 OpenMP threads per MPI process 78: 78: 78: NOTE: The number of threads is not equal to the number of (logical) cpus 78: and the -pin option is set to auto: will not pin threads to cpus. 78: This can lead to significant performance degradation. 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'spc2' 78: 20 steps, 0.0 ps. 78: 78: Writing final coordinates. 78: 78: NOTE: 39 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) 78: Time: 0.023 0.006 395.8 78: (ns/day) (hour/ns) 78: Performance: 311.591 0.077 78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (9 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes 78: Using 2 OpenMP threads per MPI process 78: 78: 78: NOTE: The number of threads is not equal to the number of (logical) cpus 78: and the -pin option is set to auto: will not pin threads to cpus. 78: This can lead to significant performance degradation. 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'spc2' 78: 20 steps, 0.0 ps. 78: 78: Writing final coordinates. 78: 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. 78: Average load imbalance: 1.1%. 78: The balanceable part of the MD step is 8%, load imbalance is computed from this. 78: Part of the total run time spent waiting due to load imbalance: 0.1%. 78: 78: 78: NOTE: 19 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) 78: Time: 0.053 0.013 398.5 78: (ns/day) (hour/ns) 78: Performance: 135.616 0.177 78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (164 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes 78: Using 2 OpenMP threads per MPI process 78: 78: 78: NOTE: The number of threads is not equal to the number of (logical) cpus 78: and the -pin option is set to auto: will not pin threads to cpus. 78: This can lead to significant performance degradation. 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'spc2' 78: 20 steps, 0.0 ps. 78: 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) 78: Time: 0.050 0.013 397.2 78: (ns/day) (hour/ns) 78: Performance: 143.821 0.167 78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (102 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Changing nstlist from 10 to 100, rlist from 1 to 1 78: 78: Using 2 MPI processes 78: Using 2 OpenMP threads per MPI process 78: 78: 78: NOTE: The number of threads is not equal to the number of (logical) cpus 78: and the -pin option is set to auto: will not pin threads to cpus. 78: This can lead to significant performance degradation. 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'spc2' 78: 20 steps, 0.0 ps. 78: 78: Writing final coordinates. 78: 78: NOTE: 18 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) 78: Time: 0.048 0.012 398.5 78: (ns/day) (hour/ns) 78: Performance: 150.138 0.160 78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (24 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Changing nstlist from 10 to 100, rlist from 1 to 1 78: 78: Using 2 MPI processes 78: Using 2 OpenMP threads per MPI process 78: 78: 78: NOTE: The number of threads is not equal to the number of (logical) cpus 78: and the -pin option is set to auto: will not pin threads to cpus. 78: This can lead to significant performance degradation. 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'spc2' 78: 20 steps, 0.0 ps. 78: 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) 78: Time: 0.043 0.011 397.8 78: (ns/day) (hour/ns) 78: Performance: 166.278 0.144 78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (22 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (336 ms total) 78: 78: [----------] Global test environment tear-down 78: [==========] 16 tests from 2 test suites ran. (439 ms total) 78: [ PASSED ] 10 tests. 78: [ SKIPPED ] 6 tests, listed below: 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 78/96 Test #78: MdrunMpiTests ................................ Passed 0.81 sec test 79 Start 79: MdrunMultiSimTests 79: Test command: /usr/bin/mpiexec "-n" "4" "/build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-multisim-test" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunMultiSimTests.xml" 79: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 79: Test timeout computed to be: 600 79: [==========] Running 6 tests from 2 test suites. 79: [----------] Global test environment set-up. 79: [----------] 4 tests from InNvt/MultiSimTest 79: [ RUN ] InNvt/MultiSimTest.ExitsNormally/0 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: Setting the LD random seed to -1081532621 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: Setting the LD random seed to -33559553 79: 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: Generating 1-4 interactions: fudge = 0.5 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: Generated 3 of the 3 non-bonded parameter combinations 79: Generating 1-4 interactions: fudge = 0.5 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Setting the LD random seed to -806359187 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Setting gen_seed to -537018369 79: 79: Velocities were taken from a Maxwell distribution at 278 K 79: Generating 1-4 interactions: fudge = 0.5 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Setting gen_seed to -8532997 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data 79: 79: 79: Setting gen_seed to -956334082 79: 79: Velocities were taken from a Maxwell distribution at 298 K 79: Velocities were taken from a Maxwell distribution at 268 K 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: 79: This run will generate roughly 0 Mb of data 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: Setting the LD random seed to 1308577663 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: Generating 1-4 interactions: fudge = 0.5 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Setting gen_seed to 1451179886 79: 79: Velocities were taken from a Maxwell distribution at 288 K 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs 79: 79: This run will generate roughly 0 Mb of data 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: This is simulation 0 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread 79: This is simulation 2 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread 79: 79: This is simulation 1 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread 79: 79: Using 1 OpenMP thread 79: 79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. 79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. 79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. 79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. 79: 79: Writing final coordinates. 79: 79: Writing final coordinates. 79: 79: Writing final coordinates. 79: 79: Writing final coordinates. 79: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (29 ms) 79: [ RUN ] InNvt/MultiSimTest.ExitsNormally/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: Setting the LD random seed to -8397704 79: Generating 1-4 interactions: fudge = 0.5 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Setting gen_seed to -336602185 79: 79: Velocities were taken from a Maxwell distribution at 298 K 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: Setting the LD random seed to 2147090425 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: Generating 1-4 interactions: fudge = 0.5 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Setting gen_seed to -17376257 79: 79: Velocities were taken from a Maxwell distribution at 278 K 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs 79: 79: This run will generate roughly 0 Mb of data 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: This is simulation 0 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes 79: This is simulation 1 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes 79: Using 1 OpenMP thread per MPI process 79: 79: Using 1 OpenMP thread per MPI process 79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. 79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. 79: 79: Writing final coordinates. 79: 79: NOTE: 48 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: 79: Writing final coordinates. 79: 79: NOTE: 48 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (13 ms) 79: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: For a correct single-point energy evaluation with nsteps = 0, use 79: continuation = yes to avoid constraining the input coordinates. 79: 79: Setting the LD random seed to -1359022148 79: Generating 1-4 interactions: fudge = 0.5 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Setting gen_seed to -1258831909 79: 79: Velocities were taken from a Maxwell distribution at 298 K 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 3 NOTEs 79: 79: This run will generate roughly 0 Mb of data 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: Setting the LD random seed to -1075847193 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: Generating 1-4 interactions: fudge = 0.5 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: Setting the LD random seed to -8716445 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: Generating 1-4 interactions: fudge = 0.5 79: Generating 1-4 interactions: fudge = 0.5 79: 79: Setting gen_seed to 2141163413 79: 79: Velocities were taken from a Maxwell distribution at 268 K 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Setting gen_seed to 1862270956 79: 79: Velocities were taken from a Maxwell distribution at 278 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs 79: Setting the LD random seed to -276824583 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Setting gen_seed to -67126273 79: 79: Velocities were taken from a Maxwell distribution at 288 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: This is simulation 2 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: This is simulation 1 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread 79: 79: This is simulation 0 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread 79: 79: Using 1 OpenMP thread 79: 79: Using 1 OpenMP thread 79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 0 steps, 0.0 ps. 79: starting mdrun 'spc2' 79: 3 steps, 0.0 ps. 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! 79: starting mdrun 'spc2' 79: 1 steps, 0.0 ps. 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! 79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! 79: 79: NOTE: 15 % of the run time was spent in pair search, 79: you might want to increase nstlist (this has no effect on accuracy) 79: 79: Writing final coordinates. 79: 79: Writing final coordinates. 79: 79: Writing final coordinates. 79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (6 ms) 79: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 79: For a correct single-point energy evaluation with nsteps = 0, use 79: continuation = yes to avoid constraining the input coordinates. 79: 79: Setting the LD random seed to -6385794 79: Generating 1-4 interactions: fudge = 0.5 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Setting gen_seed to 1677498750 79: 79: Velocities were taken from a Maxwell distribution at 298 K 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 3 NOTEs 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: Setting the LD random seed to -13386529 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: Generating 1-4 interactions: fudge = 0.5 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Setting gen_seed to -262181 79: 79: Velocities were taken from a Maxwell distribution at 278 K 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: This is simulation 0 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes 79: This is simulation 1 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes 79: Using 1 OpenMP thread per MPI process 79: 79: Using 1 OpenMP thread per MPI process 79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 0 steps, 0.0 ps. 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! 79: starting mdrun 'spc2' 79: 1 steps, 0.0 ps. 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! 79: 79: NOTE: 33 % of the run time was spent in domain decomposition, 79: 13 % of the run time was spent in pair search, 79: you might want to increase nstlist (this has no effect on accuracy) 79: 79: NOTE: 6 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: 79: Writing final coordinates. 79: 79: NOTE: 47 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (6 ms) 79: [----------] 4 tests from InNvt/MultiSimTest (67 ms total) 79: 79: [----------] 2 tests from InNvt/MultiSimTerminationTest 79: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: Setting the LD random seed to -72352430 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: Generating 1-4 interactions: fudge = 0.5 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: Setting the LD random seed to -127468170 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: Generating 1-4 interactions: fudge = 0.5 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Setting gen_seed to 2144188318 79: 79: Velocities were taken from a Maxwell distribution at 268 K 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Setting gen_seed to 2147434207 79: 79: Velocities were taken from a Maxwell distribution at 288 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: This run will generate roughly 0 Mb of data 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: Setting the LD random seed to 2008873855 79: Generating 1-4 interactions: fudge = 0.5 79: Generating 1-4 interactions: fudge = 0.5 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Setting gen_seed to 1056944117 79: 79: Velocities were taken from a Maxwell distribution at 278 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: Setting the LD random seed to 1661927269 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Setting gen_seed to -1545732801 79: 79: Velocities were taken from a Maxwell distribution at 298 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: 79: This is simulation 1 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: This is simulation 0 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: This is simulation 2 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread 79: Using 1 OpenMP thread 79: 79: Using 1 OpenMP thread 79: 79: Using 1 OpenMP thread 79: 79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 100 steps, 0.1 ps. 79: starting mdrun 'spc2' 79: 100 steps, 0.1 ps. 79: starting mdrun 'spc2' 79: 100 steps, 0.1 ps. 79: starting mdrun 'spc2' 79: 100 steps, 0.1 ps. 79: 79: Step 7: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: 79: Step 7: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: 79: Step 5: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: 79: Step 5: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: 79: This is simulation 1 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: 79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: 79: This is simulation 2 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: 79: This is simulation 0 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread 79: 79: Using 1 OpenMP thread 79: 79: Using 1 OpenMP thread 79: 79: Using 1 OpenMP thread 79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 10 steps, 0.0 ps (continuing from step 8, 0.0 ps). 79: starting mdrun 'spc2' 79: 10 steps, 0.0 ps (continuing from step 8, 0.0 ps). 79: starting mdrun 'spc2' 79: starting mdrun 'spc2' 79: 8 steps, 0.0 ps (continuing from step 6, 0.0 ps). 79: 8 steps, 0.0 ps (continuing from step 6, 0.0 ps). 79: 79: Note: The initial step is not consistent across multi simulations, 79: but we are proceeding anyway! 79: 79: Note: The initial step is not consistent across multi simulations, 79: but we are proceeding anyway! 79: 79: Note: The initial step is not consistent across multi simulations, 79: but we are proceeding anyway! 79: 79: Note: The initial step is not consistent across multi simulations, 79: but we are proceeding anyway! 79: 79: Writing final coordinates. 79: 79: Writing final coordinates. 79: 79: Writing final coordinates. 79: 79: Writing final coordinates. 79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (26 ms) 79: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: Setting the LD random seed to 2046523389 79: Setting the LD random seed to -1078558978 79: Generating 1-4 interactions: fudge = 0.5 79: Generating 1-4 interactions: fudge = 0.5 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Setting gen_seed to 2130493195 79: 79: Velocities were taken from a Maxwell distribution at 278 K 79: 79: Setting gen_seed to -583271203 79: 79: Velocities were taken from a Maxwell distribution at 298 K 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs 79: 79: This run will generate roughly 0 Mb of data 79: 79: This run will generate roughly 0 Mb of data 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: 79: This is simulation 1 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes 79: This is simulation 0 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes 79: Using 1 OpenMP thread per MPI process 79: 79: Using 1 OpenMP thread per MPI process 79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 100 steps, 0.1 ps. 79: starting mdrun 'spc2' 79: 100 steps, 0.1 ps. 79: 79: Step 3: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: 79: Step 3: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: 79: 79: Dynamic load balancing report: 79: DLB was off during the run due to low measured imbalance. 79: Average load imbalance: 9.0%. 79: The balanceable part of the MD step is 6%, load imbalance is computed from this. 79: Part of the total run time spent waiting due to load imbalance: 0.5%. 79: 79: 79: NOTE: 46 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: 79: 79: Dynamic load balancing report: 79: DLB was off during the run due to low measured imbalance. 79: Average load imbalance: 4.5%. 79: The balanceable part of the MD step is 6%, load imbalance is computed from this. 79: Part of the total run time spent waiting due to load imbalance: 0.3%. 79: 79: 79: NOTE: 47 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTeReading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: rminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: 79: This is simulation 1 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes 79: 79: This is simulation 0 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes 79: Using 1 OpenMP thread per MPI process 79: 79: Using 1 OpenMP thread per MPI process 79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 6 steps, 0.0 ps (continuing from step 4, 0.0 ps). 79: starting mdrun 'spc2' 79: 6 steps, 0.0 ps (continuing from step 4, 0.0 ps). 79: 79: Writing final coordinates. 79: 79: NOTE: 47 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: 79: Writing final coordinates. 79: 79: NOTE: 47 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (16 ms) 79: [----------] 2 tests from InNvt/MultiSimTerminationTest (44 ms total) 79: 79: [----------] Global test environment tear-down 79: [==========] 6 tests from 2 test suites ran. (199 ms total) 79: [ PASSED ] 6 tests. 79/96 Test #79: MdrunMultiSimTests ........................... Passed 0.58 sec test 80 Start 80: MdrunMultiSimReplexTests 80: Test command: /usr/bin/mpiexec "-n" "4" "/build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-multisim-replex-test" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunMultiSimReplexTests.xml" 80: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 80: Test timeout computed to be: 600 80: [==========] Running 5 tests from 2 test suites. 80: [----------] Global test environment set-up. 80: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 80: Setting the LD random seed to 2147479227 80: Setting the LD random seed to 2142664703 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: Generating 1-4 interactions: fudge = 0.5 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: Generating 1-4 interactions: fudge = 0.5 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: Generating 1-4 interactions: fudge = 0.5 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs 80: Setting the LD random seed to -1442885161 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: Setting gen_seed to 2144687467 80: 80: Velocities were taken from a Maxwell distribution at 268 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: Setting gen_seed to 1553985517 80: 80: Velocities were taken from a Maxwell distribution at 298 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: Setting gen_seed to -1092683329 80: 80: Velocities were taken from a Maxwell distribution at 288 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data 80: Setting the LD random seed to 2035281653 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: Setting gen_seed to -541073667 80: 80: Velocities were taken from a Maxwell distribution at 278 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: Generating 1-4 interactions: fudge = 0.5 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: This is simulation 1 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: This is simulation 2 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: This is simulation 3 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread 80: 80: Using 1 OpenMP thread 80: 80: Using 1 OpenMP thread 80: 80: Using 1 OpenMP thread 80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. 80: 80: Writing final coordinates. 80: 80: Writing final coordinates. 80: 80: Writing final coordinates. 80: 80: Writing final coordinates. 80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (21 ms) 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: 80: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: 80: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: 80: Setting the LD random seed to -269517953 80: Setting the LD random seed to -2097477 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: 80: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferen 80: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: 80: tControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: 80: Setting the LD random seed to -56930323 80: Setting the LD random seed to 1205862387 80: Generating 1-4 interactions: fudge = 0.5 80: Generating 1-4 interactions: fudge = 0.5 80: Generating 1-4 interactions: fudge = 0.5 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: Generating 1-4 interactions: fudge = 0.5 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: Setting gen_seed to 1585440462 80: 80: Velocities were taken from a Maxwell distribution at 298 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: Setting gen_seed to -335549122 80: 80: Velocities were taken from a Maxwell distribution at 268 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data 80: 80: Setting gen_seed to -73834758 80: 80: Velocities were taken from a Maxwell distribution at 288 K 80: 80: Setting gen_seed to 2113863412 80: 80: Velocities were taken from a Maxwell distribution at 278 K 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs 80: 80: There was 1 WARNING 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs 80: 80: There was 1 WARNING 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data 80: 80: This run will generate roughly 0 Mb of data 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs 80: 80: There was 1 WARNING 80: 80: There were 2 NOTEs 80: 80: There was 1 WARNING 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: This is simulation 3 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: This is simulation 1 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: This is simulation 2 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread 80: 80: Using 1 OpenMP thread 80: 80: Using 1 OpenMP thread 80: 80: Using 1 OpenMP thread 80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. 80: 80: Writing final coordinates. 80: 80: Writing final coordinates. 80: 80: Writing final coordinates. 80: 80: Writing final coordinates. 80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (14 ms) 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: Setting the LD random seed to -721421409 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: Setting the LD random seed to -138976257 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: Generating 1-4 interactions: fudge = 0.5 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: Generating 1-4 interactions: fudge = 0.5 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: Setting gen_seed to 1878744249 80: 80: Velocities were taken from a Maxwell distribution at 298 K 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Setting gen_seed to -546964999 80: 80: Velocities were taken from a Maxwell distribution at 278 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: This run will generate roughly 0 Mb of data 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: This is simulation 0 out of 2 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 2 MPI processes 80: This is simulation 1 out of 2 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 2 MPI processes 80: Using 1 OpenMP thread per MPI process 80: 80: Using 1 OpenMP thread per MPI process 80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. 80: 80: Writing final coordinates. 80: 80: Writing final coordinates. 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. 80: Average load imbalance: 1.8%. 80: The balanceable part of the MD step is 8%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 0.1%. 80: 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. 80: Average load imbalance: 1.8%. 80: The balanceable part of the MD step is 8%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 0.1%. 80: 80: 80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (11 ms) 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: 80: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: 80: Setting the LD random seed to -285481729 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: 80: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: 80: Setting the LD random seed to -1962943233 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: Generating 1-4 interactions: fudge = 0.5 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: Generating 1-4 interactions: fudge = 0.5 80: 80: Setting gen_seed to 1844969179 80: 80: Velocities were taken from a Maxwell distribution at 298 K 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Setting gen_seed to -1208140141 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: Velocities were taken from a Maxwell distribution at 278 K 80: 80: This run will generate roughly 0 Mb of data 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs 80: 80: There was 1 WARNING 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: This run will generate roughly 0 Mb of data 80: 80: There were 2 NOTEs 80: 80: There was 1 WARNING 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: This is simulation 0 out of 2 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 2 MPI processes 80: This is simulation 1 out of 2 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 2 MPI processes 80: Using 1 OpenMP thread per MPI process 80: 80: Using 1 OpenMP thread per MPI process 80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. 80: 80: Writing final coordinates. 80: 80: Writing final coordinates. 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. 80: Average load imbalance: 1.7%. 80: The balanceable part of the MD step is 8%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 0.1%. 80: 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. 80: Average load imbalance: 1.6%. 80: The balanceable part of the MD step is 8%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 0.1%. 80: 80: 80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (13 ms) 80: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (62 ms total) 80: 80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest 80: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: Setting the LD random seed to 2138795487 80: Generating 1-4 interactions: fudge = 0.5 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: Setting gen_seed to 2142240767 80: 80: Velocities were taken from a Maxwell distribution at 278 K 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: Setting the LD random seed to -1175478465 80: Setting the LD random seed to 2112650799 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: Generating 1-4 interactions: fudge = 0.5 80: Generating 1-4 interactions: fudge = 0.5 80: Setting the LD random seed to -1096 80: 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generating 1-4 interactions: fudge = 0.5 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Setting gen_seed to -158892150 80: 80: Velocities were taken from a Maxwell distribution at 288 K 80: 80: Setting gen_seed to -135498763 80: 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: Velocities were taken from a Maxwell distribution at 298 K 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Setting gen_seed to -541196386 80: 80: Velocities were taken from a Maxwell distribution at 268 K 80: 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data 80: 80: This run will generate roughly 0 Mb of data 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: There were 2 NOTEs 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: This run will generate roughly 0 Mb of data 80: 80: There were 2 NOTEs 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 80: 80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 80: 80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 80: 80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 80: 80: This is simulation 2 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: This is simulation 1 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread 80: 80: This is simulation 3 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread 80: 80: Using 1 OpenMP thread 80: 80: Using 1 OpenMP thread 80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc2' 80: 100 steps, 0.1 ps. 80: starting mdrun 'spc2' 80: 100 steps, 0.1 ps. 80: starting mdrun 'spc2' 80: 100 steps, 0.1 ps. 80: starting mdrun 'spc2' 80: 100 steps, 0.1 ps. 80: 80: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: 80: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: 80: Step 4: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: 80: Step 4: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: 80: Writing final coordinates. 80: 80: Writing final coordinates. 80: 80: Writing final coordinates. 80: 80: Writing final coordinates. 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 80: 80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 80: 80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: 80: This is simulation 2 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: 80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: 80: This is simulation 1 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: 80: This is simulation 3 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread 80: Using 1 OpenMP thread 80: 80: Using 1 OpenMP thread 80: 80: Using 1 OpenMP thread 80: 80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc2' 80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). 80: starting mdrun 'spc2' 80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). 80: starting mdrun 'spc2' 80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). 80: starting mdrun 'spc2' 80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). 80: 80: Writing final coordinates. 80: 80: Writing final coordinates. 80: 80: Writing final coordinates. 80: 80: Writing final coordinates. 80: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (33 ms) 80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (33 ms total) 80: 80: [----------] Global test environment tear-down 80: [==========] 5 tests from 2 test suites ran. (200 ms total) 80: [ PASSED ] 5 tests. 80/96 Test #80: MdrunMultiSimReplexTests ..................... Passed 0.58 sec test 81 Start 81: MdrunMultiSimReplexEquivalenceTests 81: Test command: /usr/bin/mpiexec "-n" "4" "/build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-multisim-replex-equivalence-test" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunMultiSimReplexEquivalenceTests.xml" 81: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 81: Test timeout computed to be: 600 81: [==========] Running 10 tests from 2 test suites. 81: [----------] Global test environment set-up. 81: [----------] 8 tests from LF/ReplicaExchangeTest 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExcha 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: ngeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 278 K 81: 81: Velocities were taken from a Maxwell distribution at 298 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 288 K 81: 81: Velocities were taken from a Maxwell distribution at 268 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs 81: 81: This run will generate roughly 0 Mb of data 81: 81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: Using 1 OpenMP thread 81: 81: Using 1 OpenMP thread 81: 81: Using 1 OpenMP thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Writing final coordinates. 81: 81: Writing final coordinates. 81: 81: Writing final coordinates. 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 trr version: GMX_trn_file (single precision) 81: 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (302 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating 81: first with Berendsen pressure coupling. If you are not equilibrating the 81: system, you can probably ignore this warning. 81: 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating 81: first with Berendsen pressure coupling. If you are not equilibrating the 81: system, you can probably ignore this warning. 81: 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating 81: first with Berendsen pressure coupling. If you are not equilibrating the 81: system, you can probably ignore this warning. 81: 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating 81: first with Berendsen pressure coupling. If you are not equilibrating the 81: system, you can probably ignore this warning. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 278 K 81: 81: Velocities were taken from a Maxwell distribution at 298 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 268 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 288 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING 81: 81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING 81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: Using 1 OpenMP thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Writing final coordinates. 81: 81: Writing final coordinates. 81: 81: Writing final coordinates. 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (249 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 278 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 268 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 298 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 288 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 3 NOTEs 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 3 NOTEs 81: 81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 3 NOTEs 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Writing final coordinates. 81: 81: Writing final coordinates. 81: 81: Writing final coordinates. 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (254 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: 81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating 81: first with Berendsen pressure coupling. If you are not equilibrating the 81: system, you can probably ignore this warning. 81: 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: 81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating 81: first with Berendsen pressure coupling. If you are not equilibrating the 81: system, you can probably ignore this warning. 81: 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: 81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating 81: first with Berendsen pressure coupling. If you are not equilibrating the 81: system, you can probably ignore this warning. 81: 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: 81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating 81: first with Berendsen pressure coupling. If you are not equilibrating the 81: system, you can probably ignore this warning. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 298 K 81: 81: Velocities were taken from a Maxwell distribution at 278 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 268 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: 81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 288 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: Using 1 OpenMP thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Writing final coordinates. 81: 81: Writing final coordinates. 81: 81: Writing final coordinates. 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (256 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 278 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: 81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. 81: Average load imbalance: 0.4%. 81: The balanceable part of the MD step is 42%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 0.2%. 81: 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. 81: Average load imbalance: 1.0%. 81: The balanceable part of the MD step is 44%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 0.4%. 81: 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (239 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating 81: first with Berendsen pressure coupling. If you are not equilibrating the 81: system, you can probably ignore this warning. 81: 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating 81: first with Berendsen pressure coupling. If you are not equilibrating the 81: system, you can probably ignore this warning. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 278 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: 81: This run will generate roughly 0 Mb of data 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: 81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. 81: Average load imbalance: 0.5%. 81: The balanceable part of the MD step is 45%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 0.2%. 81: 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. 81: Average load imbalance: 0.2%. 81: The balanceable part of the MD step is 44%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 0.1%. 81: 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (241 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 278 K 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 3 NOTEs 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 3 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. 81: Average load imbalance: 0.8%. 81: The balanceable part of the MD step is 44%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 0.3%. 81: 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. 81: Average load imbalance: 0.3%. 81: The balanceable part of the MD step is 43%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 0.1%. 81: 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (236 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: 81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating 81: first with Berendsen pressure coupling. If you are not equilibrating the 81: system, you can probably ignore this warning. 81: 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: 81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating 81: first with Berendsen pressure coupling. If you are not equilibrating the 81: system, you can probably ignore this warning. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 278 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING 81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: 81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. 81: Average load imbalance: 0.6%. 81: The balanceable part of the MD step is 44%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 0.3%. 81: 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. 81: Average load imbalance: 0.4%. 81: The balanceable part of the MD step is 44%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 0.2%. 81: 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (238 ms) 81: [----------] 8 tests from LF/ReplicaExchangeTest (2021 ms total) 81: 81: [----------] 2 tests from VV/ReplicaExchangeTest 81: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExcha 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: ngeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 298 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 288 K 81: 81: Velocities were taken from a Maxwell distribution at 268 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs 81: 81: This run will generate roughly 0 Mb of data 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs 81: 81: There were 2 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: 81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs 81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Writing final coordinates. 81: 81: Writing final coordinates. 81: 81: Writing final coordinates. 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (296 ms) 81: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Velocities were taken from a Maxwell distribution at 298 K 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: 81: Using 1 OpenMP thread per MPI process 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. 81: Average load imbalance: 0.9%. 81: The balanceable part of the MD step is 34%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 0.3%. 81: 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. 81: Average load imbalance: 2.4%. 81: The balanceable part of the MD step is 36%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 0.9%. 81: 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (240 ms) 81: [----------] 2 tests from VV/ReplicaExchangeTest (537 ms total) 81: 81: [----------] Global test environment tear-down 81: [==========] 10 tests from 2 test suites ran. (2661 ms total) 81: [ PASSED ] 10 tests. 81/96 Test #81: MdrunMultiSimReplexEquivalenceTests .......... Passed 3.03 sec test 82 Start 82: MdrunMpi1RankPmeTests 82: Test command: /usr/bin/mpiexec "-n" "1" "/build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-mpi-pme-test" "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunMpi1RankPmeTests.xml" 82: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 82: Test timeout computed to be: 600 82: [==========] Running 19 tests from 1 test suite. 82: [----------] Global test environment set-up. 82: [----------] 19 tests from ReproducesEnergies/PmeTest 82: Setting the LD random seed to 771488377 82: 82: Generated 8 of the 10 non-bonded parameter combinations 82: 82: Excluding 2 bonded neighbours molecule type 'Methanol' 82: 82: Excluding 2 bonded neighbours molecule type 'SOL' 82: 82: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 82: Number of degrees of freedom in T-Coupling group rest is 12.00 82: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 82: 82: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 82: 82: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 82: NVE simulation: will use the initial temperature of 1046.791 K for 82: determining the Verlet buffer size 82: 82: 82: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: Calculating fourier grid dimensions for X Y Z 82: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 82: 82: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 82: The optimal PME mesh load for parallel simulations is below 0.5 82: and for highly parallel simulations between 0.25 and 0.33, 82: for higher performance, increase the cut-off and the PME grid spacing. 82: 82: 82: 82: There were 2 NOTEs 82: 82: Estimate for the relative computational load of the PME mesh part: 1.00 82: 82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 82: For a correct single-point energy evaluation with nsteps = 0, use 82: continuation = yes to avoid constraining the input coordinates. 82: 82: Setting the LD random seed to -271077698 82: 82: Generated 8 of the 10 non-bonded parameter combinations 82: 82: Excluding 2 bonded neighbours molecule type 'Methanol' 82: 82: Excluding 2 bonded neighbours molecule type 'SOL' 82: 82: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 82: 82: Searching the wall atom type(s) 82: Number of degrees of freedom in T-Coupling group rest is 13.00 82: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 82: 82: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 82: NVE simulation: will use the initial temperature of 966.268 K for 82: determining the Verlet buffer size 82: 82: 82: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 82: 82: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K 82: 82: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: Calculating fourier grid dimensions for X Y Z 82: Using a fourier grid of 28x28x128, spacing 0.108 0.108 0.118 82: 82: Estimate for the relative computational load of the PME mesh part: 1.00 82: 82: This run will generate roughly 0 Mb of data 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 82: The optimal PME mesh load for parallel simulations is below 0.5 82: and for highly parallel simulations between 0.25 and 0.33, 82: for higher performance, increase the cut-off and the PME grid spacing. 82: 82: 82: 82: There were 3 NOTEs 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI process 82: Using 2 OpenMP threads 82: 82: 82: NOTE: The number of threads is not equal to the number of (logical) cpus 82: and the -pin option is set to auto: will not pin threads to cpus. 82: This can lead to significant performance degradation. 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). 82: starting mdrun 'spc-and-methanol' 82: 20 steps, 0.0 ps. 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) 82: Time: 0.029 0.014 199.4 82: (ns/day) (hour/ns) 82: Performance: 125.630 0.191 82: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (154 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI process 82: Using 2 OpenMP threads 82: 82: 82: NOTE: The number of threads is not equal to the number of (logical) cpus 82: and the -pin option is set to auto: will not pin threads to cpus. 82: This can lead to significant performance degradation. 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). 82: starting mdrun 'spc-and-methanol' 82: 20 steps, 0.0 ps. 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) 82: Time: 0.024 0.012 199.3 82: (ns/day) (hour/ns) 82: Performance: 150.854 0.159 82: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (17 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: 82: it targets GPU execution, but no compatible devices were detected 82: PME GPU does not support: 82: Non-GPU build of GROMACS. 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: 82: it targets GPU execution, but no compatible devices were detected 82: PME GPU does not support: 82: Non-GPU build of GROMACS. 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: 82: it targets GPU execution, but no compatible devices were detected 82: PME GPU does not support: 82: Non-GPU build of GROMACS. 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto (0 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI process 82: Using 2 OpenMP threads 82: 82: 82: NOTE: The number of threads is not equal to the number of (logical) cpus 82: and the -pin option is set to auto: will not pin threads to cpus. 82: This can lead to significant performance degradation. 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). 82: starting mdrun 'spc-and-methanol' 82: 0 steps, 0.0 ps. 82: 82: Core t (s) Wall t (s) (%) 82: Time: 0.003 0.002 193.8 82: (ns/day) (hour/ns) 82: Performance: 49.724 0.483 82: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (513 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: 82: it targets GPU execution, but no compatible devices were detected 82: PME GPU does not support: 82: Non-GPU build of GROMACS. 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: 82: it targets GPU execution, but no compatible devices were detected 82: PME GPU does not support: 82: Non-GPU build of GROMACS. 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: 82: it targets using PME rank(s) but the simulation is using only one rank 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (0 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: 82: it targets using PME rank(s) but the simulation is using only one rank 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (0 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: 82: it targets using PME rank(s) but the simulation is using only one rank 82: it targets GPU execution, but no compatible devices were detected 82: PME GPU does not support: 82: Non-GPU build of GROMACS. 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: 82: it targets using PME rank(s) but the simulation is using only one rank 82: it targets GPU execution, but no compatible devices were detected 82: PME GPU does not support: 82: Non-GPU build of GROMACS. 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu (0 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: 82: it targets using PME rank(s) but the simulation is using only one rank 82: it targets GPU execution, but no compatible devices were detected 82: PME GPU does not support: 82: Non-GPU build of GROMACS. 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto (0 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: 82: it targets using PME rank(s) but the simulation is using only one rank 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (0 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: 82: it targets using PME rank(s) but the simulation is using only one rank 82: it targets GPU execution, but no compatible devices were detected 82: PME GPU does not support: 82: Non-GPU build of GROMACS. 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: 82: it targets using PME rank(s) but the simulation is using only one rank 82: it targets GPU execution, but no compatible devices were detected 82: PME GPU does not support: 82: Non-GPU build of GROMACS. 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu (0 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI process 82: Using 2 OpenMP threads 82: 82: 82: NOTE: The number of threads is not equal to the number of (logical) cpus 82: and the -pin option is set to auto: will not pin threads to cpus. 82: This can lead to significant performance degradation. 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). 82: starting mdrun 'spc-and-methanol' 82: 20 steps, 0.0 ps. 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) 82: Time: 0.024 0.012 199.3 82: (ns/day) (hour/ns) 82: Performance: 150.690 0.159 82: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (17 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: 82: it targets GPU execution, but no compatible devices were detected 82: PME GPU does not support: 82: Non-GPU build of GROMACS. 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: 82: it targets GPU execution, but no compatible devices were detected 82: PME GPU does not support: 82: Non-GPU build of GROMACS. 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) 82: [----------] 19 tests from ReproducesEnergies/PmeTest (704 ms total) 82: 82: [----------] Global test environment tear-down 82: [==========] 19 tests from 1 test suite ran. (732 ms total) 82: [ PASSED ] 4 tests. 82: [ SKIPPED ] 15 tests, listed below: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu 82/96 Test #82: MdrunMpi1RankPmeTests ........................ Passed 1.10 sec test 83 Start 83: MdrunMpi2RankPmeTests 83: Test command: /usr/bin/mpiexec "-n" "2" "/build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-mpi-pme-test" "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunMpi2RankPmeTests.xml" 83: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 83: Test timeout computed to be: 600 83: [==========] Running 19 tests from 1 test suite. 83: [----------] Global test environment set-up. 83: [----------] 19 tests from ReproducesEnergies/PmeTest 83: Setting the LD random seed to -1145081860 83: 83: Generated 8 of the 10 non-bonded parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'Methanol' 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: 83: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 83: 83: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 83: 83: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 83: 83: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: Calculating fourier grid dimensions for X Y Z 83: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 83: 83: Estimate for the relative computational load of the PME mesh part: 1.00 83: 83: This run will generate roughly 0 Mb of data 83: Number of degrees of freedom in T-Coupling group rest is 12.00 83: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 83: NVE simulation: will use the initial temperature of 1046.791 K for 83: determining the Verlet buffer size 83: 83: 83: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 83: The optimal PME mesh load for parallel simulations is below 0.5 83: and for highly parallel simulations between 0.25 and 0.33, 83: for higher performance, increase the cut-off and the PME grid spacing. 83: 83: 83: 83: There were 2 NOTEs 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 83: For a correct single-point energy evaluation with nsteps = 0, use 83: continuation = yes to avoid constraining the input coordinates. 83: 83: Setting the LD random seed to -1366036693 83: 83: Generated 8 of the 10 non-bonded parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'Methanol' 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: 83: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 83: 83: Searching the wall atom type(s) 83: Number of degrees of freedom in T-Coupling group rest is 13.00 83: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 83: 83: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 83: 83: 83: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 83: NVE simulation: will use the initial temperature of 966.268 K for 83: determining the Verlet buffer size 83: 83: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K 83: 83: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: Calculating fourier grid dimensions for X Y Z 83: Using a fourier grid of 28x28x128, spacing 0.108 0.108 0.118 83: 83: Estimate for the relative computational load of the PME mesh part: 1.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 83: The optimal PME mesh load for parallel simulations is below 0.5 83: and for highly parallel simulations between 0.25 and 0.33, 83: for higher performance, increase the cut-off and the PME grid spacing. 83: 83: 83: 83: This run will generate roughly 0 Mb of data 83: 83: There were 3 NOTEs 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI processes 83: Using 2 OpenMP threads per MPI process 83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. 83: This can lead to significant performance degradation. 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'spc-and-methanol' 83: 20 steps, 0.0 ps. 83: 83: Writing final coordinates. 83: 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. 83: Average load imbalance: 3.1%. 83: The balanceable part of the MD step is 13%, load imbalance is computed from this. 83: Part of the total run time spent waiting due to load imbalance: 0.4%. 83: 83: 83: NOTE: 28 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) 83: Time: 0.059 0.015 398.4 83: (ns/day) (hour/ns) 83: Performance: 123.007 0.195 83: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (170 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI processes 83: Using 2 OpenMP threads per MPI process 83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. 83: This can lead to significant performance degradation. 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'spc-and-methanol' 83: 20 steps, 0.0 ps. 83: 83: Writing final coordinates. 83: 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. 83: Average load imbalance: 1.3%. 83: The balanceable part of the MD step is 13%, load imbalance is computed from this. 83: Part of the total run time spent waiting due to load imbalance: 0.2%. 83: 83: 83: NOTE: 23 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) 83: Time: 0.047 0.012 398.0 83: (ns/day) (hour/ns) 83: Performance: 152.361 0.158 83: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (17 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI processes 83: Using 2 OpenMP threads per MPI process 83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. 83: This can lead to significant performance degradation. 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'spc-and-methanol' 83: 0 steps, 0.0 ps. 83: 83: Core t (s) Wall t (s) (%) 83: Time: 0.005 0.001 375.6 83: (ns/day) (hour/ns) 83: Performance: 65.829 0.365 83: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (496 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI processes 83: Using 2 OpenMP threads per MPI process 83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. 83: This can lead to significant performance degradation. 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'spc-and-methanol' 83: 20 steps, 0.0 ps. 83: 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) 83: Time: 0.055 0.014 397.5 83: (ns/day) (hour/ns) 83: Performance: 130.035 0.185 83: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (111 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI processes 83: Using 2 OpenMP threads per MPI process 83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. 83: This can lead to significant performance degradation. 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'spc-and-methanol' 83: 20 steps, 0.0 ps. 83: 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) 83: Time: 0.046 0.012 397.0 83: (ns/day) (hour/ns) 83: Performance: 156.110 0.154 83: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (16 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI processes 83: Using 2 OpenMP threads per MPI process 83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. 83: This can lead to significant performance degradation. 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'spc-and-methanol' 83: 0 steps, 0.0 ps. 83: 83: Core t (s) Wall t (s) (%) 83: Time: 0.007 0.002 353.1 83: (ns/day) (hour/ns) 83: Performance: 42.808 0.561 83: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (393 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI processes 83: Using 2 OpenMP threads per MPI process 83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. 83: This can lead to significant performance degradation. 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'spc-and-methanol' 83: 20 steps, 0.0 ps. 83: 83: Writing final coordinates. 83: 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. 83: Average load imbalance: 1.8%. 83: The balanceable part of the MD step is 12%, load imbalance is computed from this. 83: Part of the total run time spent waiting due to load imbalance: 0.2%. 83: 83: 83: NOTE: 22 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) 83: Time: 0.046 0.011 397.9 83: (ns/day) (hour/ns) 83: Performance: 158.130 0.152 83: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (16 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) 83: [----------] 19 tests from ReproducesEnergies/PmeTest (1224 ms total) 83: 83: [----------] Global test environment tear-down 83: [==========] 19 tests from 1 test suite ran. (1257 ms total) 83: [ PASSED ] 7 tests. 83: [ SKIPPED ] 12 tests, listed below: 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu 83/96 Test #83: MdrunMpi2RankPmeTests ........................ Passed 1.63 sec test 84 Start 84: MdrunCoordinationBasicTests1Rank 84: Test command: /usr/bin/mpiexec "-n" "1" "/build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-coordination-basic-test" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunCoordinationBasicTests1Rank.xml" 84: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 84: Test timeout computed to be: 1920 84: [==========] Running 1 test from 1 test suite. 84: [----------] Global test environment set-up. 84: [----------] 1 test from BasicPropagators/PeriodicActionsTest 84: [ RUN ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI process 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.009 0.010 99.7 84: (ns/day) (hour/ns) 84: Performance: 154.238 0.156 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI process 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) 84: Performance: 312.071 0.077 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (1). 84: Other settings require a global communication frequency of 4. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 4. 84: 84: 84: There were 5 NOTEs 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI process 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) 84: Performance: 305.434 0.079 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (1). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 100. 84: 84: 84: There were 4 NOTEs 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI process 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) 84: Performance: 218.221 0.110 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (1). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 100. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI process 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) 84: Performance: 222.500 0.108 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of 84: your simulation. 84: 84: 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (1). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, 84: which will reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 100. 84: 84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI process 84: Using 1 OpenMP thread 84: 84: 84: NOTE: Thread affinity was not set. 84: starting mdrun 'Argon' 84: 16 steps, 0.0 ps. 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) 84: Performance: 237.375 0.101 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (66 ms) 84: [----------] 1 test from BasicPropagators/PeriodicActionsTest (66 ms total) 84: 84: [----------] Global test environment tear-down 84: [==========] 1 test from 1 test suite ran. (83 ms total) 84: [ PASSED ] 1 test. 84/96 Test #84: MdrunCoordinationBasicTests1Rank ............. Passed 0.44 sec test 85 Start 85: MdrunCoordinationBasicTests2Ranks 85: Test command: /usr/bin/mpiexec "-n" "2" "/build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-coordination-basic-test" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunCoordinationBasicTests2Ranks.xml" 85: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 85: Test timeout computed to be: 1920 85: [==========] Running 1 test from 1 test suite. 85: [----------] Global test environment set-up. 85: [----------] 1 test from BasicPropagators/PeriodicActionsTest 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_Peri[ RUN ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 85: Generated 1 of the 1 non-bonded parameter combinations 85: odicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI processes 85: Using 1 OpenMP thread per MPI process 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 0.2%. 85: The balanceable part of the MD step is 56%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.1%. 85: 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.022 0.011 198.9 85: (ns/day) (hour/ns) 85: Performance: 130.302 0.184 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI processes 85: Using 1 OpenMP thread per MPI process 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 0.5%. 85: The balanceable part of the MD step is 55%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.3%. 85: 85: 85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Time: 0.011 0.006 196.6 85: (ns/day) (hour/ns) 85: Performance: 265.760 0.090 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (4) 85: 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (1). 85: Other settings require a global communication frequency of 4. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 4. 85: 85: 85: There were 5 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI processes 85: Using 1 OpenMP thread per MPI process 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 0.3%. 85: The balanceable part of the MD step is 46%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.1%. 85: 85: 85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Core t (s) Wall t (s) (%) 85: Time: 0.010 0.005 196.7 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: (ns/day) (hour/ns) 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Performance: 279.354 0.086 85: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (1). 85: Other settings require a global communication frequency of 100. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 100. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI processes 85: Using 1 OpenMP thread per MPI process 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 0.7%. 85: The balanceable part of the MD step is 50%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.007 198.2 85: (ns/day) (hour/ns) 85: Performance: 220.929 0.109 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (1). 85: Other settings require a global communication frequency of 100. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 100. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI processes 85: Using 1 OpenMP thread per MPI process 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.2%. 85: The balanceable part of the MD step is 54%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.014 0.007 198.2 85: (ns/day) (hour/ns) 85: Performance: 214.412 0.112 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of 85: your simulation. 85: 85: 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (1). 85: Other settings require a global communication frequency of 100. 85: Note that this will require additional global communication steps, 85: which will reduce performance when using multiple ranks. 85: Consider setting nstcomm to a multiple of 100. 85: 85: 85: There were 4 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI processes 85: Using 1 OpenMP thread per MPI process 85: 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 0.7%. 85: The balanceable part of the MD step is 50%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.3%. 85: 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.013 0.006 198.1 85: (ns/day) (hour/ns) 85: Performance: 226.376 0.106 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (89 ms) 85: [----------] 1 test from BasicPropagators/PeriodicActionsTest (89 ms total) 85: 85: [----------] Global test environment tear-down 85: [==========] 1 test from 1 test suite ran. (123 ms total) 85: [ PASSED ] 1 test. 85/96 Test #85: MdrunCoordinationBasicTests2Ranks ............ Passed 0.49 sec test 86 Start 86: MdrunCoordinationCouplingTests1Rank 86: Test command: /usr/bin/mpiexec "-n" "1" "/build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-coordination-coupling-test" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunCoordinationCouplingTests1Rank.xml" 86: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 86: Test timeout computed to be: 1920 86: [==========] Running 25 tests from 1 test suite. 86: [----------] Global test environment set-up. 86: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.7 86: (ns/day) (hour/ns) 86: Performance: 149.576 0.160 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) 86: Performance: 284.554 0.084 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 4. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 4. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.004 0.004 99.4 86: (ns/day) (hour/ns) 86: Performance: 330.610 0.073 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) 86: Performance: 168.437 0.142 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.6 86: (ns/day) (hour/ns) 86: Performance: 229.291 0.105 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.6 86: (ns/day) (hour/ns) 86: Performance: 230.492 0.104 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (68 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.011 0.011 99.7 86: (ns/day) (hour/ns) 86: Performance: 132.757 0.181 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) 86: Performance: 267.968 0.090 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) 86: Performance: 271.883 0.088 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.013 0.013 99.8 86: (ns/day) (hour/ns) 86: Performance: 109.877 0.218 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) 86: Performance: 232.335 0.103 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) 86: Performance: 205.593 0.117 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (77 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.007 99.5 86: (ns/day) (hour/ns) 86: Performance: 225.928 0.106 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) 86: Performance: 300.151 0.080 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) 86: Performance: 319.069 0.075 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.012 0.012 99.7 86: (ns/day) (hour/ns) 86: Performance: 120.538 0.199 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) 86: Performance: 236.673 0.101 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) 86: Performance: 175.821 0.137 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (66 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.4 86: (ns/day) (hour/ns) 86: Performance: 220.502 0.109 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: There were 3 NOTEs 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.0 86: (ns/day) (hour/ns) 86: Performance: 253.012 0.095 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.1 86: (ns/day) (hour/ns) 86: Performance: 293.781 0.082 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: There were 3 NOTEs 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) 86: Performance: 198.179 0.121 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) 86: Performance: 228.729 0.105 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) 86: Performance: 217.106 0.111 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (64 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) 86: Performance: 186.385 0.129 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: 86: There were 2 NOTEs 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) 86: Performance: 296.810 0.081 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.004 0.005 99.4 86: (ns/day) (hour/ns) 86: Performance: 324.635 0.074 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) 86: Performance: 247.274 0.097 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) 86: Performance: 237.284 0.101 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.6 86: (ns/day) (hour/ns) 86: Performance: 234.546 0.102 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (60 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) 86: Performance: 234.546 0.102 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) 86: Performance: 320.580 0.075 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) 86: Performance: 313.389 0.077 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.2 86: (ns/day) (hour/ns) 86: Performance: 259.426 0.093 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.3 86: (ns/day) (hour/ns) 86: Performance: 214.632 0.112 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.4 86: (ns/day) (hour/ns) 86: Performance: 210.813 0.114 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (62 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: There were 2 NOTEs 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.3 86: (ns/day) (hour/ns) 86: Performance: 196.799 0.122 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.2 86: (ns/day) (hour/ns) 86: Performance: 276.322 0.087 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: There were 2 NOTEs 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.004 0.005 99.0 86: (ns/day) (hour/ns) 86: Performance: 325.114 0.074 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) 86: Performance: 234.118 0.103 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: There were 2 NOTEs 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) 86: Performance: 269.116 0.089 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: There were 2 NOTEs 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) 86: Performance: 214.453 0.112 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (63 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) 86: Performance: 215.059 0.112 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) 86: Performance: 317.295 0.076 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.006 99.5 86: (ns/day) (hour/ns) 86: Performance: 266.900 0.090 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.021 0.021 99.8 86: (ns/day) (hour/ns) 86: Performance: 70.023 0.343 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) 86: Performance: 227.513 0.105 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) 86: Performance: 158.211 0.152 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (79 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: There were 3 NOTEs 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) 86: Performance: 184.903 0.130 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) 86: Performance: 305.297 0.079 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) 86: Performance: 274.500 0.087 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.4 86: (ns/day) (hour/ns) 86: Performance: 170.540 0.141 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) 86: Performance: 236.391 0.102 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) 86: Performance: 186.656 0.129 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (67 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) 86: Performance: 190.148 0.126 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.004 0.005 99.3 86: (ns/day) (hour/ns) 86: Performance: 324.481 0.074 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.004 0.004 99.3 86: (ns/day) (hour/ns) 86: Performance: 327.239 0.073 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) 86: Performance: 173.528 0.138 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) 86: Performance: 196.711 0.122 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.7 86: (ns/day) (hour/ns) 86: Performance: 152.038 0.158 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (69 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) 86: Performance: 193.261 0.124 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.3 86: (ns/day) (hour/ns) 86: Performance: 304.377 0.079 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) 86: Performance: 301.119 0.080 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.4 86: (ns/day) (hour/ns) 86: Performance: 257.539 0.093 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) 86: Performance: 243.367 0.099 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) 86: Performance: 228.195 0.105 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (102 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) 86: Performance: 243.252 0.099 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.004 0.004 99.3 86: (ns/day) (hour/ns) 86: Performance: 329.673 0.073 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) 86: Performance: 299.290 0.080 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.3 86: (ns/day) (hour/ns) 86: Performance: 242.859 0.099 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.3 86: (ns/day) (hour/ns) 86: Performance: 233.267 0.103 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) 86: Performance: 188.276 0.127 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (63 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.6 86: (ns/day) (hour/ns) 86: Performance: 238.487 0.101 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.004 0.004 99.5 86: (ns/day) (hour/ns) 86: Performance: 328.775 0.073 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 4. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 4. 86: 86: 86: There were 3 NOTEs 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.6 86: (ns/day) (hour/ns) 86: Performance: 271.416 0.088 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 3 NOTEs 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.7 86: (ns/day) (hour/ns) 86: Performance: 196.104 0.122 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) 86: Performance: 212.904 0.113 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.6 86: (ns/day) (hour/ns) 86: Performance: 248.341 0.097 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (62 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.6 86: (ns/day) (hour/ns) 86: Performance: 242.400 0.099 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.004 0.004 99.4 86: (ns/day) (hour/ns) 86: Performance: 335.125 0.072 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) 86: Performance: 288.148 0.083 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) 86: Performance: 252.256 0.095 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.6 86: (ns/day) (hour/ns) 86: Performance: 227.942 0.105 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) 86: Performance: 193.316 0.124 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (62 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) 86: Performance: 206.433 0.116 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) 86: Performance: 281.023 0.085 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) 86: Performance: 282.726 0.085 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: There were 2 NOTEs 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.007 99.6 86: (ns/day) (hour/ns) 86: Performance: 225.655 0.106 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.6 86: (ns/day) (hour/ns) 86: Performance: 234.797 0.102 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.6 86: (ns/day) (hour/ns) 86: Performance: 251.227 0.096 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (61 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) 86: Performance: 179.421 0.134 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: There were 2 NOTEs 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) 86: Performance: 311.440 0.077 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.3 86: (ns/day) (hour/ns) 86: Performance: 262.566 0.091 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.6 86: (ns/day) (hour/ns) 86: Performance: 236.147 0.102 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: There were 2 NOTEs 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.6 86: (ns/day) (hour/ns) 86: Performance: 241.431 0.099 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) 86: Performance: 254.802 0.094 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (61 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: There were 3 NOTEs 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.7 86: (ns/day) (hour/ns) 86: Performance: 209.437 0.115 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: There were 3 NOTEs 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) 86: Performance: 289.270 0.083 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 4. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 4. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.8 86: (ns/day) (hour/ns) 86: Performance: 150.954 0.159 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 4 NOTEs 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.8 86: (ns/day) (hour/ns) 86: Performance: 193.219 0.124 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.8 86: (ns/day) (hour/ns) 86: Performance: 142.550 0.168 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.8 86: (ns/day) (hour/ns) 86: Performance: 176.552 0.136 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (76 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.8 86: (ns/day) (hour/ns) 86: Performance: 150.152 0.160 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.8 86: (ns/day) (hour/ns) 86: Performance: 179.604 0.134 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.8 86: (ns/day) (hour/ns) 86: Performance: 204.664 0.117 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.8 86: (ns/day) (hour/ns) 86: Performance: 163.554 0.147 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.8 86: (ns/day) (hour/ns) 86: Performance: 170.597 0.141 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.8 86: (ns/day) (hour/ns) 86: Performance: 162.360 0.148 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (80 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.009 99.8 86: (ns/day) (hour/ns) 86: Performance: 172.764 0.139 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.7 86: (ns/day) (hour/ns) 86: Performance: 209.466 0.115 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.7 86: (ns/day) (hour/ns) 86: Performance: 234.823 0.102 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.8 86: (ns/day) (hour/ns) 86: Performance: 174.873 0.137 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) 86: Performance: 171.194 0.140 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) 86: Performance: 160.629 0.149 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (76 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) 86: Performance: 155.202 0.155 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.004 0.004 99.2 86: (ns/day) (hour/ns) 86: Performance: 334.397 0.072 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.005 0.005 99.3 86: (ns/day) (hour/ns) 86: Performance: 313.389 0.077 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.4 86: (ns/day) (hour/ns) 86: Performance: 179.651 0.134 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.6 86: (ns/day) (hour/ns) 86: Performance: 151.273 0.159 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) 86: Performance: 180.493 0.133 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (75 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) 86: Performance: 156.635 0.153 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) 86: Performance: 189.563 0.127 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) 86: Performance: 166.395 0.144 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) 86: Performance: 179.139 0.134 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) 86: Performance: 180.636 0.133 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) 86: Performance: 185.370 0.129 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (78 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: There were 2 NOTEs 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) 86: Performance: 166.193 0.144 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) 86: Performance: 221.716 0.108 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.6 86: (ns/day) (hour/ns) 86: Performance: 247.473 0.097 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.012 0.012 99.8 86: (ns/day) (hour/ns) 86: Performance: 121.939 0.197 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.012 0.012 99.8 86: (ns/day) (hour/ns) 86: Performance: 126.548 0.190 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.7 86: (ns/day) (hour/ns) 86: Performance: 195.973 0.122 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (78 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.008 99.7 86: (ns/day) (hour/ns) 86: Performance: 195.494 0.123 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: There were 2 NOTEs 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) 86: Performance: 254.875 0.094 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.007 99.6 86: (ns/day) (hour/ns) 86: Performance: 225.936 0.106 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) 86: Performance: 180.588 0.133 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) 86: Performance: 185.666 0.129 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) 86: Performance: 161.572 0.149 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (70 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: MTTK coupling is deprecated and will soon be removed 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: for current Trotter decomposition methods with vv, nsttcouple and 86: nstpcouple must be equal. Both have been reset to 86: min(nsttcouple,nstpcouple) = 2 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.011 0.011 99.7 86: (ns/day) (hour/ns) 86: Performance: 137.839 0.174 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: MTTK coupling is deprecated and will soon be removed 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: for current Trotter decomposition methods with vv, nsttcouple and 86: nstpcouple must be equal. Both have been reset to 86: min(nsttcouple,nstpcouple) = 2 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.4 86: (ns/day) (hour/ns) 86: Performance: 198.518 0.121 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: MTTK coupling is deprecated and will soon be removed 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: for current Trotter decomposition methods with vv, nsttcouple and 86: nstpcouple must be equal. Both have been reset to 86: min(nsttcouple,nstpcouple) = 2 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 5 NOTEs 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) 86: Performance: 224.716 0.107 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: MTTK coupling is deprecated and will soon be removed 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: for current Trotter decomposition methods with vv, nsttcouple and 86: nstpcouple must be equal. Both have been reset to 86: min(nsttcouple,nstpcouple) = 2 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 5 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) 86: Performance: 188.230 0.128 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: MTTK coupling is deprecated and will soon be removed 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: for current Trotter decomposition methods with vv, nsttcouple and 86: nstpcouple must be equal. Both have been reset to 86: min(nsttcouple,nstpcouple) = 2 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 5 NOTEs 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.011 0.011 99.7 86: (ns/day) (hour/ns) 86: Performance: 136.805 0.175 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: MTTK coupling is deprecated and will soon be removed 86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: for current Trotter decomposition methods with vv, nsttcouple and 86: nstpcouple must be equal. Both have been reset to 86: min(nsttcouple,nstpcouple) = 2 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 5 NOTEs 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.7 86: (ns/day) (hour/ns) 86: Performance: 150.899 0.159 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (79 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) 86: Performance: 183.663 0.131 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.008 99.6 86: (ns/day) (hour/ns) 86: Performance: 195.271 0.123 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: There were 2 NOTEs 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) 86: Performance: 223.113 0.108 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: There were 2 NOTEs 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.010 0.010 99.8 86: (ns/day) (hour/ns) 86: Performance: 143.113 0.168 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) 86: Performance: 164.348 0.146 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) 86: Performance: 186.306 0.129 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (74 ms) 86: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1783 ms total) 86: 86: [----------] Global test environment tear-down 86: [==========] 25 tests from 1 test suite ran. (1804 ms total) 86: [ PASSED ] 25 tests. 86/96 Test #86: MdrunCoordinationCouplingTests1Rank .......... Passed 2.17 sec test 87 Start 87: MdrunCoordinationCouplingTests2Ranks 87: Test command: /usr/bin/mpiexec "-n" "2" "/build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-coordination-coupling-test" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunCoordinationCouplingTests2Ranks.xml" 87: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 87: Test timeout computed to be: 1920 87: [==========] Running 25 tests from 1 test suite. 87: [----------] Global test environment set-up. 87: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.2%. 87: The balanceable part of the MD step is 55%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.1%. 87: 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.020 0.010 198.7 87: (ns/day) (hour/ns) 87: Performance: 147.321 0.163 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.5%. 87: The balanceable part of the MD step is 52%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: 87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.010 0.005 197.6 87: (ns/day) (hour/ns) 87: Performance: 281.075 0.085 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 4. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 4. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was turned on during the run due to measured imbalance. 87: Average load imbalance: 5.0%. 87: The balanceable part of the MD step is 45%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 2.3%. 87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: 87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.010 0.005 197.5 87: (ns/day) (hour/ns) 87: Performance: 280.946 0.085 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.012 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.8%. 87: The balanceable part of the MD step is 43%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.007 198.2 87: (ns/day) (hour/ns) 87: Performance: 218.348 0.110 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.9%. 87: The balanceable part of the MD step is 43%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.011 0.006 197.8 87: (ns/day) (hour/ns) 87: Performance: 263.121 0.091 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 2.1%. 87: The balanceable part of the MD step is 41%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.007 198.1 87: (ns/day) (hour/ns) 87: Performance: 219.986 0.109 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (78 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.2%. 87: The balanceable part of the MD step is 57%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.1%. 87: 87: 87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.006 197.8 87: (ns/day) (hour/ns) 87: Performance: 229.624 0.105 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.6%. 87: The balanceable part of the MD step is 54%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: 87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.010 0.005 197.5 87: (ns/day) (hour/ns) 87: Performance: 286.733 0.084 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.1%. 87: The balanceable part of the MD step is 49%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.010 0.005 197.3 87: (ns/day) (hour/ns) 87: Performance: 284.903 0.084 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.5%. 87: The balanceable part of the MD step is 48%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 198.1 87: (ns/day) (hour/ns) 87: Performance: 209.580 0.115 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.2%. 87: The balanceable part of the MD step is 50%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 197.7 87: (ns/day) (hour/ns) 87: Performance: 250.839 0.096 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.1%. 87: The balanceable part of the MD step is 49%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.011 0.006 197.7 87: (ns/day) (hour/ns) 87: Performance: 256.825 0.093 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (72 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.3%. 87: The balanceable part of the MD step is 58%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: 87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 198.0 87: (ns/day) (hour/ns) 87: Performance: 211.178 0.114 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.5%. 87: The balanceable part of the MD step is 56%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: 87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.010 0.005 197.4 87: (ns/day) (hour/ns) 87: Performance: 294.146 0.082 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.5%. 87: The balanceable part of the MD step is 49%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: 87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.009 0.005 197.3 87: (ns/day) (hour/ns) 87: Performance: 311.141 0.077 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 14 time 0.014 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 6 time 0.006 Last energy frame read 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.4%. 87: The balanceable part of the MD step is 48%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 197.4 87: (ns/day) (hour/ns) 87: Performance: 240.146 0.100 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: There were 3 NOTEs 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 3.9%. 87: The balanceable part of the MD step is 41%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.007 198.5 87: (ns/day) (hour/ns) 87: Performance: 225.502 0.106 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: There were 3 NOTEs 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.1%. 87: The balanceable part of the MD step is 45%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.011 0.006 198.2 87: (ns/day) (hour/ns) 87: Performance: 264.477 0.091 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (69 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: There were 3 NOTEs 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.9%. 87: The balanceable part of the MD step is 55%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 198.5 87: (ns/day) (hour/ns) 87: Performance: 207.851 0.115 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: There were 3 NOTEs 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.0%. 87: The balanceable part of the MD step is 51%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.010 0.005 197.8 87: (ns/day) (hour/ns) 87: Performance: 289.318 0.083 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: There were 3 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.6%. 87: The balanceable part of the MD step is 47%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.021 0.011 199.1 87: (ns/day) (hour/ns) 87: Performance: 137.260 0.175 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.8%. 87: The balanceable part of the MD step is 45%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 198.1 87: (ns/day) (hour/ns) 87: Performance: 246.873 0.097 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.6%. 87: The balanceable part of the MD step is 45%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 198.1 87: (ns/day) (hour/ns) 87: Performance: 240.306 0.100 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 2.2%. 87: The balanceable part of the MD step is 44%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.007 198.3 87: (ns/day) (hour/ns) 87: Performance: 222.147 0.108 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (68 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 198.3 87: (ns/day) (hour/ns) 87: Performance: 252.282 0.095 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.009 0.005 197.5 87: (ns/day) (hour/ns) 87: Performance: 314.734 0.076 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 3 NOTEs 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.010 0.005 198.0 87: (ns/day) (hour/ns) 87: Performance: 302.687 0.079 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.007 198.5 87: (ns/day) (hour/ns) 87: Performance: 222.891 0.108 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 198.8 87: (ns/day) (hour/ns) 87: Performance: 181.282 0.132 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 3 NOTEs 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.017 0.009 198.7 87: (ns/day) (hour/ns) 87: Performance: 171.318 0.140 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (65 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.007 198.3 87: (ns/day) (hour/ns) 87: Performance: 221.381 0.108 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.009 0.004 197.5 87: (ns/day) (hour/ns) 87: Performance: 334.252 0.072 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.008 0.004 196.2 87: (ns/day) (hour/ns) 87: Performance: 358.894 0.067 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 198.1 87: (ns/day) (hour/ns) 87: Performance: 245.804 0.098 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 198.4 87: (ns/day) (hour/ns) 87: Performance: 204.078 0.118 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 198.3 87: (ns/day) (hour/ns) 87: Performance: 214.996 0.112 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (62 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.015 0.008 198.5 87: (ns/day) (hour/ns) 87: Performance: 189.391 0.127 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.009 0.005 197.6 87: (ns/day) (hour/ns) 87: Performance: 319.409 0.075 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.010 0.005 197.8 87: (ns/day) (hour/ns) 87: Performance: 293.648 0.082 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.007 198.3 87: (ns/day) (hour/ns) 87: Performance: 217.666 0.110 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.015 0.007 198.3 87: (ns/day) (hour/ns) 87: Performance: 196.269 0.122 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 197.2 87: (ns/day) (hour/ns) 87: Performance: 236.115 0.102 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (67 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.007 197.6 87: (ns/day) (hour/ns) 87: Performance: 215.549 0.111 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 197.1 87: (ns/day) (hour/ns) 87: Performance: 246.192 0.097 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.009 0.004 196.9 87: (ns/day) (hour/ns) 87: Performance: 335.947 0.071 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 197.9 87: (ns/day) (hour/ns) 87: Performance: 232.866 0.103 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: There were 2 NOTEs 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 197.7 87: (ns/day) (hour/ns) 87: Performance: 252.024 0.095 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 197.5 87: (ns/day) (hour/ns) 87: Performance: 243.314 0.099 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (66 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.006 197.5 87: (ns/day) (hour/ns) 87: Performance: 229.826 0.104 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.009 0.005 196.4 87: (ns/day) (hour/ns) 87: Performance: 320.906 0.075 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.011 0.006 196.9 87: (ns/day) (hour/ns) 87: Performance: 256.718 0.093 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.007 197.4 87: (ns/day) (hour/ns) 87: Performance: 215.688 0.111 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 197.0 87: (ns/day) (hour/ns) 87: Performance: 240.451 0.100 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 4 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 197.5 87: (ns/day) (hour/ns) 87: Performance: 248.978 0.096 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (67 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.015 0.007 197.8 87: (ns/day) (hour/ns) 87: Performance: 196.113 0.122 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 198.0 87: (ns/day) (hour/ns) 87: Performance: 251.823 0.095 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.011 0.005 197.3 87: (ns/day) (hour/ns) 87: Performance: 271.907 0.088 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.006 198.2 87: (ns/day) (hour/ns) 87: Performance: 231.662 0.104 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 198.1 87: (ns/day) (hour/ns) 87: Performance: 251.381 0.095 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 197.6 87: (ns/day) (hour/ns) 87: Performance: 242.806 0.099 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (67 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 198.5 87: (ns/day) (hour/ns) 87: Performance: 210.105 0.114 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.011 0.005 198.0 87: (ns/day) (hour/ns) 87: Performance: 271.601 0.088 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.011 0.005 197.2 87: (ns/day) (hour/ns) 87: Performance: 272.864 0.088 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 197.7 87: (ns/day) (hour/ns) 87: Performance: 245.051 0.098 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.026 0.013 199.1 87: (ns/day) (hour/ns) 87: Performance: 113.546 0.211 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: There were 3 NOTEs 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.017 0.008 198.6 87: (ns/day) (hour/ns) 87: Performance: 174.107 0.138 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (71 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 198.3 87: (ns/day) (hour/ns) 87: Performance: 213.140 0.113 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.009 0.005 197.6 87: (ns/day) (hour/ns) 87: Performance: 311.102 0.077 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.010 0.005 197.8 87: (ns/day) (hour/ns) 87: Performance: 299.007 0.080 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 198.1 87: (ns/day) (hour/ns) 87: Performance: 240.137 0.100 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 198.1 87: (ns/day) (hour/ns) 87: Performance: 243.733 0.098 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 198.1 87: (ns/day) (hour/ns) 87: Performance: 250.747 0.096 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (61 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: There were 2 NOTEs 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 198.3 87: (ns/day) (hour/ns) 87: Performance: 247.762 0.097 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: There were 2 NOTEs 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.009 0.005 198.1 87: (ns/day) (hour/ns) 87: Performance: 320.605 0.075 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 4. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 4. 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.009 0.004 197.9 87: (ns/day) (hour/ns) 87: Performance: 336.718 0.071 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 198.6 87: (ns/day) (hour/ns) 87: Performance: 205.909 0.117 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.007 198.7 87: (ns/day) (hour/ns) 87: Performance: 217.966 0.110 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 3 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 198.8 87: (ns/day) (hour/ns) 87: Performance: 187.817 0.128 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (63 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.017 0.009 198.9 87: (ns/day) (hour/ns) 87: Performance: 169.436 0.142 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.010 0.005 197.9 87: (ns/day) (hour/ns) 87: Performance: 299.742 0.080 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.010 0.005 198.0 87: (ns/day) (hour/ns) 87: Performance: 286.819 0.084 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 198.5 87: (ns/day) (hour/ns) 87: Performance: 210.148 0.114 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 198.3 87: (ns/day) (hour/ns) 87: Performance: 237.875 0.101 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 198.3 87: (ns/day) (hour/ns) 87: Performance: 233.799 0.103 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (65 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 198.5 87: (ns/day) (hour/ns) 87: Performance: 212.486 0.113 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.010 0.005 197.9 87: (ns/day) (hour/ns) 87: Performance: 289.182 0.083 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.010 0.005 197.1 87: (ns/day) (hour/ns) 87: Performance: 302.405 0.079 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.007 198.4 87: (ns/day) (hour/ns) 87: Performance: 219.931 0.109 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 198.5 87: (ns/day) (hour/ns) 87: Performance: 207.725 0.116 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.006 198.4 87: (ns/day) (hour/ns) 87: Performance: 227.858 0.105 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (66 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: There were 2 NOTEs 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.007 198.5 87: (ns/day) (hour/ns) 87: Performance: 220.490 0.109 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.010 0.005 197.8 87: (ns/day) (hour/ns) 87: Performance: 283.924 0.085 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.010 0.005 196.7 87: (ns/day) (hour/ns) 87: Performance: 290.855 0.083 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.012 0.006 198.2 87: (ns/day) (hour/ns) 87: Performance: 241.228 0.099 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 198.4 87: (ns/day) (hour/ns) 87: Performance: 212.164 0.113 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.015 0.008 197.8 87: (ns/day) (hour/ns) 87: Performance: 192.413 0.125 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (67 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.1%. 87: The balanceable part of the MD step is 59%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 196.8 87: (ns/day) (hour/ns) 87: Performance: 210.629 0.114 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: There were 3 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.1%. 87: The balanceable part of the MD step is 58%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.024 0.012 198.2 87: (ns/day) (hour/ns) 87: Performance: 119.856 0.200 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 4. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 4. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.8%. 87: The balanceable part of the MD step is 47%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.011 0.005 195.9 87: (ns/day) (hour/ns) 87: Performance: 267.282 0.090 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 4 NOTEs 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 2.1%. 87: The balanceable part of the MD step is 48%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.019 0.010 197.2 87: (ns/day) (hour/ns) 87: Performance: 150.457 0.160 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.6%. 87: The balanceable part of the MD step is 47%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.018 0.009 197.3 87: (ns/day) (hour/ns) 87: Performance: 161.780 0.148 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 100. 87: 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.4%. 87: The balanceable part of the MD step is 48%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.020 0.010 197.6 87: (ns/day) (hour/ns) 87: Performance: 145.687 0.165 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (82 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.0%. 87: The balanceable part of the MD step is 60%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.017 0.009 197.4 87: (ns/day) (hour/ns) 87: Performance: 170.199 0.141 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.8%. 87: The balanceable part of the MD step is 58%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.015 0.008 196.9 87: (ns/day) (hour/ns) 87: Performance: 193.249 0.124 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 2.7%. 87: The balanceable part of the MD step is 52%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.4%. 87: 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 196.6 87: (ns/day) (hour/ns) 87: Performance: 209.990 0.114 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.004 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.1%. 87: The balanceable part of the MD step is 55%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.018 0.009 196.8 87: (ns/day) (hour/ns) 87: Performance: 164.583 0.146 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.0%. 87: The balanceable part of the MD step is 52%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.018 0.009 197.2 87: (ns/day) (hour/ns) 87: Performance: 164.131 0.146 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.5%. 87: The balanceable part of the MD step is 52%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.018 0.009 197.2 87: (ns/day) (hour/ns) 87: Performance: 164.614 0.146 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (78 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.9%. 87: The balanceable part of the MD step is 60%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.017 0.009 197.4 87: (ns/day) (hour/ns) 87: Performance: 167.622 0.143 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.0%. 87: The balanceable part of the MD step is 58%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.007 196.1 87: (ns/day) (hour/ns) 87: Performance: 223.077 0.108 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.2%. 87: The balanceable part of the MD step is 55%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.015 0.008 196.8 87: (ns/day) (hour/ns) 87: Performance: 195.553 0.123 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.004 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.004 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.2%. 87: The balanceable part of the MD step is 52%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.018 0.009 197.4 87: (ns/day) (hour/ns) 87: Performance: 157.483 0.152 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was turned on during the run due to measured imbalance. 87: Average load imbalance: 7.0%. 87: The balanceable part of the MD step is 52%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 3.6%. 87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.020 0.010 197.6 87: (ns/day) (hour/ns) 87: Performance: 143.848 0.167 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.2%. 87: The balanceable part of the MD step is 53%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 196.7 87: (ns/day) (hour/ns) 87: Performance: 177.541 0.135 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (79 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 196.9 87: (ns/day) (hour/ns) 87: Performance: 178.879 0.134 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: There were 2 NOTEs 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.010 0.005 194.4 87: (ns/day) (hour/ns) 87: Performance: 295.642 0.081 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.011 0.005 195.7 87: (ns/day) (hour/ns) 87: Performance: 268.418 0.089 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.001 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.027 0.014 198.1 87: (ns/day) (hour/ns) 87: Performance: 108.760 0.221 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 196.6 87: (ns/day) (hour/ns) 87: Performance: 200.058 0.120 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 196.4 87: (ns/day) (hour/ns) 87: Performance: 205.114 0.117 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (75 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 196.9 87: (ns/day) (hour/ns) 87: Performance: 181.327 0.132 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.007 196.2 87: (ns/day) (hour/ns) 87: Performance: 217.862 0.110 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 196.3 87: (ns/day) (hour/ns) 87: Performance: 207.086 0.116 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 2 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 5 time 0.005 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.015 0.007 196.0 87: (ns/day) (hour/ns) 87: Performance: 197.899 0.121 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.017 0.009 196.3 87: (ns/day) (hour/ns) 87: Performance: 169.683 0.141 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: 87: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: The Berendsen barostat does not generate any strictly correct ensemble, 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 196.8 87: (ns/day) (hour/ns) 87: Performance: 176.851 0.136 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (75 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 197.0 87: (ns/day) (hour/ns) 87: Performance: 175.485 0.137 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.015 0.008 196.6 87: (ns/day) (hour/ns) 87: Performance: 191.952 0.125 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.007 196.0 87: (ns/day) (hour/ns) 87: Performance: 224.238 0.107 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 196.0 87: (ns/day) (hour/ns) 87: Performance: 179.090 0.134 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: There were 2 NOTEs 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 196.4 87: (ns/day) (hour/ns) 87: Performance: 181.589 0.132 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 196.3 87: (ns/day) (hour/ns) 87: Performance: 178.775 0.134 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (76 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.017 0.009 196.5 87: (ns/day) (hour/ns) 87: Performance: 165.170 0.145 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 196.0 87: (ns/day) (hour/ns) 87: Performance: 182.685 0.131 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 3 NOTEs 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 195.9 87: (ns/day) (hour/ns) 87: Performance: 212.339 0.113 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 2 time 0.008 Last energy frame read 4 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 196.4 87: (ns/day) (hour/ns) 87: Performance: 181.082 0.133 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.024 0.012 197.8 87: (ns/day) (hour/ns) 87: Performance: 119.255 0.201 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.018 0.009 196.5 87: (ns/day) (hour/ns) 87: Performance: 160.568 0.149 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (83 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: MTTK coupling is deprecated and will soon be removed 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: for current Trotter decomposition methods with vv, nsttcouple and 87: nstpcouple must be equal. Both have been reset to 87: min(nsttcouple,nstpcouple) = 2 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 4 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.019 0.010 197.0 87: (ns/day) (hour/ns) 87: Performance: 151.535 0.158 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: MTTK coupling is deprecated and will soon be removed 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: for current Trotter decomposition methods with vv, nsttcouple and 87: nstpcouple must be equal. Both have been reset to 87: min(nsttcouple,nstpcouple) = 2 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 195.9 87: (ns/day) (hour/ns) 87: Performance: 198.918 0.121 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Last energy frame read 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: MTTK coupling is deprecated and will soon be removed 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: for current Trotter decomposition methods with vv, nsttcouple and 87: nstpcouple must be equal. Both have been reset to 87: min(nsttcouple,nstpcouple) = 2 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 5 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 195.7 87: (ns/day) (hour/ns) 87: Performance: 206.888 0.116 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: MTTK coupling is deprecated and will soon be removed 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: for current Trotter decomposition methods with vv, nsttcouple and 87: nstpcouple must be equal. Both have been reset to 87: min(nsttcouple,nstpcouple) = 2 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 5 NOTEs 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.020 0.010 196.8 87: (ns/day) (hour/ns) 87: Performance: 145.644 0.165 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: MTTK coupling is deprecated and will soon be removed 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: for current Trotter decomposition methods with vv, nsttcouple and 87: nstpcouple must be equal. Both have been reset to 87: min(nsttcouple,nstpcouple) = 2 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 5 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.017 0.009 196.1 87: (ns/day) (hour/ns) 87: Performance: 170.352 0.141 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: MTTK coupling is deprecated and will soon be removed 87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: for current Trotter decomposition methods with vv, nsttcouple and 87: nstpcouple must be equal. Both have been reset to 87: min(nsttcouple,nstpcouple) = 2 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 5 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.017 0.009 196.2 87: (ns/day) (hour/ns) 87: Performance: 166.336 0.144 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (82 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.017 0.008 196.6 87: (ns/day) (hour/ns) 87: Performance: 172.912 0.139 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.014 0.007 195.6 87: (ns/day) (hour/ns) 87: Performance: 207.302 0.116 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.013 0.007 195.0 87: (ns/day) (hour/ns) 87: Performance: 221.732 0.108 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.020 0.010 196.6 87: (ns/day) (hour/ns) 87: Performance: 147.476 0.163 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.021 0.010 196.8 87: (ns/day) (hour/ns) 87: Performance: 140.496 0.171 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.016 0.008 196.5 87: (ns/day) (hour/ns) 87: Performance: 185.602 0.129 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (83 ms) 87: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1799 ms total) 87: 87: [----------] Global test environment tear-down 87: [==========] 25 tests from 1 test suite ran. (1825 ms total) 87: [ PASSED ] 25 tests. 87/96 Test #87: MdrunCoordinationCouplingTests2Ranks ......... Passed 2.19 sec test 88 Start 88: MdrunCoordinationConstraintsTests1Rank 88: Test command: /usr/bin/mpiexec "-n" "1" "/build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-coordination-constraints-test" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunCoordinationConstraintsTests1Rank.xml" 88: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 88: Test timeout computed to be: 1920 88: [==========] Running 13 tests from 1 test suite. 88: [----------] Global test environment set-up. 88: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.008 0.008 99.5 88: (ns/day) (hour/ns) 88: Performance: 192.440 0.125 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 4 NOTEs 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.005 0.005 99.3 88: (ns/day) (hour/ns) 88: Performance: 291.985 0.082 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (4) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 4. 88: Note that this will require additional global communication steps, 88: which will reduce performance when using multiple ranks. 88: Consider setting nstcomm to a multiple of 4. 88: 88: 88: There were 5 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.006 0.006 99.4 88: (ns/day) (hour/ns) 88: Performance: 241.034 0.100 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. 88: Note that this will require additional global communication steps, 88: which will reduce performance when using multiple ranks. 88: Consider setting nstcomm to a multiple of 100. 88: 88: 88: There were 5 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.006 0.006 99.3 88: (ns/day) (hour/ns) 88: Performance: 251.453 0.095 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. 88: Note that this will require additional global communication steps, 88: which will reduce performance when using multiple ranks. 88: Consider setting nstcomm to a multiple of 100. 88: 88: 88: There were 5 NOTEs 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.5 88: (ns/day) (hour/ns) 88: Performance: 206.738 0.116 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. 88: Note that this will require additional global communication steps, 88: which will reduce performance when using multiple ranks. 88: Consider setting nstcomm to a multiple of 100. 88: 88: 88: There were 5 NOTEs 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.006 0.006 99.1 88: (ns/day) (hour/ns) 88: Performance: 244.216 0.098 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1379 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.4 88: (ns/day) (hour/ns) 88: Performance: 205.346 0.117 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.005 0.005 99.2 88: (ns/day) (hour/ns) 88: Performance: 290.965 0.082 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (4) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 4 NOTEs 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.005 0.005 99.2 88: (ns/day) (hour/ns) 88: Performance: 315.136 0.076 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 4 NOTEs 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.006 0.006 99.4 88: (ns/day) (hour/ns) 88: Performance: 227.765 0.105 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.008 0.008 99.5 88: (ns/day) (hour/ns) 88: Performance: 187.480 0.128 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.006 0.006 99.4 88: (ns/day) (hour/ns) 88: Performance: 242.448 0.099 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1375 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 4 NOTEs 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.008 0.008 99.4 88: (ns/day) (hour/ns) 88: Performance: 194.071 0.124 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.005 0.005 99.2 88: (ns/day) (hour/ns) 88: Performance: 297.671 0.081 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (4) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 4 NOTEs 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.006 0.006 99.3 88: (ns/day) (hour/ns) 88: Performance: 252.204 0.095 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.4 88: (ns/day) (hour/ns) 88: Performance: 222.204 0.108 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.5 88: (ns/day) (hour/ns) 88: Performance: 197.177 0.122 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: This run will generate roughly 0 Mb of data 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.2 88: (ns/day) (hour/ns) 88: Performance: 209.046 0.115 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1365 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.008 0.008 99.5 88: (ns/day) (hour/ns) 88: Performance: 190.019 0.126 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.005 0.005 99.3 88: (ns/day) (hour/ns) 88: Performance: 270.059 0.089 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (4) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. 88: Note that this will require additional global communication steps, 88: which will reduce performance when using multiple ranks. 88: Consider setting nstcomm to a multiple of 2. 88: 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.005 0.005 99.3 88: (ns/day) (hour/ns) 88: Performance: 296.510 0.081 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. 88: Note that this will require additional global communication steps, 88: which will reduce performance when using multiple ranks. 88: Consider setting nstcomm to a multiple of 2. 88: 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.5 88: (ns/day) (hour/ns) 88: Performance: 209.210 0.115 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. 88: Note that this will require additional global communication steps, 88: which will reduce performance when using multiple ranks. 88: Consider setting nstcomm to a multiple of 2. 88: 88: 88: There were 4 NOTEs 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.008 0.008 99.5 88: (ns/day) (hour/ns) 88: Performance: 182.352 0.132 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. 88: Note that this will require additional global communication steps, 88: which will reduce performance when using multiple ranks. 88: Consider setting nstcomm to a multiple of 2. 88: 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.008 0.008 99.5 88: (ns/day) (hour/ns) 88: Performance: 192.476 0.125 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1380 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.009 0.009 99.5 88: (ns/day) (hour/ns) 88: Performance: 171.109 0.140 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.006 0.006 99.3 88: (ns/day) (hour/ns) 88: Performance: 254.759 0.094 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (4) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.005 0.005 98.7 88: (ns/day) (hour/ns) 88: Performance: 285.451 0.084 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: This run will generate roughly 0 Mb of data 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.010 0.010 99.6 88: (ns/day) (hour/ns) 88: Performance: 146.712 0.164 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: This run will generate roughly 0 Mb of data 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.5 88: (ns/day) (hour/ns) 88: Performance: 201.129 0.119 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.5 88: (ns/day) (hour/ns) 88: Performance: 198.530 0.121 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1372 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.4 88: (ns/day) (hour/ns) 88: Performance: 196.272 0.122 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.006 0.006 99.3 88: (ns/day) (hour/ns) 88: Performance: 252.163 0.095 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (4) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.4 88: (ns/day) (hour/ns) 88: Performance: 218.787 0.110 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.006 0.006 99.3 88: (ns/day) (hour/ns) 88: Performance: 253.043 0.095 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.4 88: (ns/day) (hour/ns) 88: Performance: 211.872 0.113 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.006 0.006 99.4 88: (ns/day) (hour/ns) 88: Performance: 242.209 0.099 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1364 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.008 0.008 99.6 88: (ns/day) (hour/ns) 88: Performance: 184.853 0.130 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: This run will generate roughly 0 Mb of data 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.010 0.010 99.7 88: (ns/day) (hour/ns) 88: Performance: 149.842 0.160 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (4) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 4. 88: Note that this will require additional global communication steps, 88: which will reduce performance when using multiple ranks. 88: Consider setting nstcomm to a multiple of 4. 88: 88: 88: There were 4 NOTEs 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.006 0.006 99.3 88: (ns/day) (hour/ns) 88: Performance: 237.430 0.101 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: which 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. 88: Note that this will require additional global communication steps, 88: will reduce performance when using multiple ranks. 88: Consider setting nstcomm to a multiple of 100. 88: 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.009 0.009 99.6 88: (ns/day) (hour/ns) 88: Performance: 160.078 0.150 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. 88: Note that this will require additional global communication steps, 88: which will reduce performance when using multiple ranks. 88: Consider setting nstcomm to a multiple of 100. 88: 88: 88: There were 4 NOTEs 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.006 0.006 99.2 88: (ns/day) (hour/ns) 88: Performance: 235.263 0.102 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. 88: Note that this will require additional global communication steps, 88: which will reduce performance when using multiple ranks. 88: Consider setting nstcomm to a multiple of 100. 88: 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.5 88: (ns/day) (hour/ns) 88: Performance: 214.371 0.112 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1372 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.5 88: (ns/day) (hour/ns) 88: Performance: 201.557 0.119 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.006 0.006 99.5 88: (ns/day) (hour/ns) 88: Performance: 228.043 0.105 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (4) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.005 0.005 99.3 88: (ns/day) (hour/ns) 88: Performance: 306.787 0.078 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.5 88: (ns/day) (hour/ns) 88: Performance: 218.128 0.110 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.5 88: (ns/day) (hour/ns) 88: Performance: 221.804 0.108 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.5 88: (ns/day) (hour/ns) 88: Performance: 217.466 0.110 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1362 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.008 0.008 99.5 88: (ns/day) (hour/ns) 88: Performance: 191.026 0.126 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.005 0.005 99.1 88: (ns/day) (hour/ns) 88: Performance: 268.670 0.089 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (4) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.005 0.005 99.4 88: (ns/day) (hour/ns) 88: Performance: 287.047 0.084 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.5 88: (ns/day) (hour/ns) 88: Performance: 200.156 0.120 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: This run will generate roughly 0 Mb of data 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.006 0.007 99.5 88: (ns/day) (hour/ns) 88: Performance: 225.737 0.106 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.5 88: (ns/day) (hour/ns) 88: Performance: 218.523 0.110 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1365 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.009 0.009 99.7 88: (ns/day) (hour/ns) 88: Performance: 170.352 0.141 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.6 88: (ns/day) (hour/ns) 88: Performance: 213.865 0.112 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (4) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 4. 88: Note that this will require additional global communication steps, 88: which will reduce performance when using multiple ranks. 88: Consider setting nstcomm to a multiple of 4. 88: 88: 88: There were 5 NOTEs 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.4 88: (ns/day) (hour/ns) 88: Performance: 209.288 0.115 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. 88: Note that this will require additional global communication steps, 88: which will reduce performance when using multiple ranks. 88: Consider setting nstcomm to a multiple of 100. 88: 88: 88: There were 5 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.008 0.008 99.7 88: (ns/day) (hour/ns) 88: Performance: 176.602 0.136 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. 88: Note that this will require additional global communication steps, 88: which will reduce performance when using multiple ranks. 88: Consider setting nstcomm to a multiple of 100. 88: 88: 88: There were 5 NOTEs 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.009 0.009 99.7 88: (ns/day) (hour/ns) 88: Performance: 160.349 0.150 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. 88: Note that this will require additional global communication steps, 88: which will reduce performance when using multiple ranks. 88: Consider setting nstcomm to a multiple of 100. 88: 88: 88: There were 5 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.017 0.017 99.9 88: (ns/day) (hour/ns) 88: Performance: 86.779 0.277 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1381 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.009 0.009 99.7 88: (ns/day) (hour/ns) 88: Performance: 157.242 0.153 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.008 0.008 99.7 88: (ns/day) (hour/ns) 88: Performance: 188.369 0.127 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (4) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: This run will generate roughly 0 Mb of data 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.6 88: (ns/day) (hour/ns) 88: Performance: 216.892 0.111 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: This run will generate roughly 0 Mb of data 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.009 0.009 99.7 88: (ns/day) (hour/ns) 88: Performance: 166.049 0.145 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.009 0.010 99.7 88: (ns/day) (hour/ns) 88: Performance: 154.389 0.155 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 4 NOTEs 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.011 0.011 99.8 88: (ns/day) (hour/ns) 88: Performance: 139.172 0.172 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1384 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: This run will generate roughly 0 Mb of data 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.009 0.009 99.7 88: (ns/day) (hour/ns) 88: Performance: 168.097 0.143 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.006 0.006 99.5 88: (ns/day) (hour/ns) 88: Performance: 240.198 0.100 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (4) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. 88: Note that this will require additional global communication steps, 88: which will reduce performance when using multiple ranks. 88: Consider setting nstcomm to a multiple of 2. 88: 88: 88: There were 4 NOTEs 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.4 88: (ns/day) (hour/ns) 88: Performance: 204.875 0.117 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. 88: Note that this will require additional global communication steps, 88: which will reduce performance when using multiple ranks. 88: Consider setting nstcomm to a multiple of 2. 88: 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.009 0.009 99.7 88: (ns/day) (hour/ns) 88: Performance: 155.030 0.155 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. 88: Note that this will require additional global communication steps, 88: which will reduce performance when using multiple ranks. 88: Consider setting nstcomm to a multiple of 2. 88: 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.009 0.009 99.7 88: (ns/day) (hour/ns) 88: Performance: 155.363 0.154 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. 88: Note that this will require additional global communication steps, 88: which will reduce performance when using multiple ranks. 88: Consider setting nstcomm to a multiple of 2. 88: 88: 88: There were 4 NOTEs 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.008 0.008 99.7 88: (ns/day) (hour/ns) 88: Performance: 173.543 0.138 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1377 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.010 0.010 99.7 88: (ns/day) (hour/ns) 88: Performance: 144.996 0.166 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: This run will generate roughly 0 Mb of data 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.5 88: (ns/day) (hour/ns) 88: Performance: 215.722 0.111 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (4) 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.007 0.007 99.6 88: (ns/day) (hour/ns) 88: Performance: 202.458 0.119 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.008 0.008 99.6 88: (ns/day) (hour/ns) 88: Performance: 175.781 0.137 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.010 0.010 99.6 88: (ns/day) (hour/ns) 88: Performance: 151.829 0.158 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 88: that with the Verlet scheme, nstlist has no effect on the accuracy of 88: your simulation. 88: 88: 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: 88: Using 1 MPI process 88: Using 1 OpenMP thread 88: 88: 88: NOTE: Thread affinity was not set. 88: starting mdrun 'spc2' 88: 16 steps, 0.0 ps. 88: 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.008 0.008 99.6 88: (ns/day) (hour/ns) 88: Performance: 173.543 0.138 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1381 ms) 88: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (17863 ms total) 88: 88: [----------] Global test environment tear-down 88: [==========] 13 tests from 1 test suite ran. (17885 ms total) 88: [ PASSED ] 13 tests. 88/96 Test #88: MdrunCoordinationConstraintsTests1Rank ....... Passed 18.26 sec test 89 Start 89: MdrunCoordinationConstraintsTests2Ranks 89: Test command: /usr/bin/mpiexec "-n" "2" "/build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-coordination-constraints-test" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunCoordinationConstraintsTests2Ranks.xml" 89: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 89: Test timeout computed to be: 1920 89: [==========] Running 13 tests from 1 test suite. 89: [----------] Global test environment set-up. 89: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 4 NOTEs 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 0.3%. 89: The balanceable part of the MD step is 49%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.1%. 89: 89: 89: NOTE: 45 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.016 0.008 198.5 89: (ns/day) (hour/ns) 89: Performance: 187.966 0.128 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 4 NOTEs 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 1.1%. 89: The balanceable part of the MD step is 45%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: 89: NOTE: 49 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.045 0.023 199.5 89: (ns/day) (hour/ns) 89: Performance: 64.755 0.371 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 4. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 4. 89: 89: 89: There were 5 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 1.2%. 89: The balanceable part of the MD step is 37%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: 89: NOTE: 45 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.011 0.006 198.0 89: (ns/day) (hour/ns) 89: Performance: 261.369 0.092 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 100. 89: 89: 89: There were 5 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 1.8%. 89: The balanceable part of the MD step is 34%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: 89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.013 0.007 197.9 89: (ns/day) (hour/ns) 89: Performance: 215.511 0.111 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 100. 89: 89: 89: There were 5 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 4.1%. 89: The balanceable part of the MD step is 31%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 1.3%. 89: 89: 89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.017 0.009 198.2 89: (ns/day) (hour/ns) 89: Performance: 171.793 0.140 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 100. 89: 89: 89: There were 5 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 4.1%. 89: The balanceable part of the MD step is 30%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 1.2%. 89: 89: 89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.015 0.007 198.0 89: (ns/day) (hour/ns) 89: Performance: 199.672 0.120 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1515 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 4 NOTEs 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 1.2%. 89: The balanceable part of the MD step is 51%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: 89: NOTE: 44 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.016 0.008 197.7 89: (ns/day) (hour/ns) 89: Performance: 186.199 0.129 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 1.9%. 89: The balanceable part of the MD step is 43%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.8%. 89: 89: 89: NOTE: 45 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.014 0.007 197.3 89: (ns/day) (hour/ns) 89: Performance: 211.926 0.113 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 0.7%. 89: The balanceable part of the MD step is 41%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.3%. 89: 89: 89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.015 0.007 198.2 89: (ns/day) (hour/ns) 89: Performance: 200.312 0.120 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 4 NOTEs 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 0.8%. 89: The balanceable part of the MD step is 38%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.3%. 89: 89: 89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.014 0.007 198.2 89: (ns/day) (hour/ns) 89: Performance: 203.997 0.118 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 2.5%. 89: The balanceable part of the MD step is 36%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.9%. 89: 89: 89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.014 0.007 197.3 89: (ns/day) (hour/ns) 89: Performance: 204.091 0.118 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 1.2%. 89: The balanceable part of the MD step is 39%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: 89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.016 0.008 198.5 89: (ns/day) (hour/ns) 89: Performance: 183.479 0.131 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1447 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 4 NOTEs 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 1.6%. 89: The balanceable part of the MD step is 47%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: 89: NOTE: 45 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.016 0.008 197.8 89: (ns/day) (hour/ns) 89: Performance: 184.330 0.130 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 0.8%. 89: The balanceable part of the MD step is 45%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: 89: NOTE: 44 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.010 0.005 197.5 89: (ns/day) (hour/ns) 89: Performance: 285.709 0.084 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 4 NOTEs 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 0.6%. 89: The balanceable part of the MD step is 43%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.3%. 89: 89: 89: NOTE: 45 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.011 0.006 196.7 89: (ns/day) (hour/ns) 89: Performance: 264.534 0.091 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 4 NOTEs 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 1.6%. 89: The balanceable part of the MD step is 39%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: 89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.017 0.009 198.5 89: (ns/day) (hour/ns) 89: Performance: 168.675 0.142 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 4 NOTEs 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 2.6%. 89: The balanceable part of the MD step is 38%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 1.0%. 89: 89: 89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.016 0.008 198.4 89: (ns/day) (hour/ns) 89: Performance: 178.011 0.135 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 4 NOTEs 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 3.0%. 89: The balanceable part of the MD step is 36%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 1.1%. 89: 89: 89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Time: 0.015 0.008 197.7 89: (ns/day) (hour/ns) 89: Performance: 191.471 0.125 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1450 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.015 0.008 198.4 89: (ns/day) (hour/ns) 89: Performance: 189.187 0.127 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.014 0.007 197.2 89: (ns/day) (hour/ns) 89: Performance: 213.339 0.112 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 2. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 2. 89: 89: 89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.011 0.005 197.5 89: (ns/day) (hour/ns) 89: Performance: 271.619 0.088 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 2. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 2. 89: 89: 89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.013 0.007 197.8 89: (ns/day) (hour/ns) 89: Performance: 221.716 0.108 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 2. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 2. 89: 89: 89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.014 0.007 198.2 89: (ns/day) (hour/ns) 89: Performance: 202.083 0.119 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 2. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 2. 89: 89: 89: There were 4 NOTEs 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.018 0.009 198.6 89: (ns/day) (hour/ns) 89: Performance: 161.238 0.149 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1450 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.014 0.007 198.2 89: (ns/day) (hour/ns) 89: Performance: 207.340 0.116 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.011 0.006 196.8 89: (ns/day) (hour/ns) 89: Performance: 260.419 0.092 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.003 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.012 0.006 197.8 89: (ns/day) (hour/ns) 89: Performance: 246.685 0.097 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.015 0.008 198.3 89: (ns/day) (hour/ns) 89: Performance: 192.368 0.125 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.015 0.008 197.7 89: (ns/day) (hour/ns) 89: Performance: 189.536 0.127 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.014 0.007 198.1 89: (ns/day) (hour/ns) 89: Performance: 212.255 0.113 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1449 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.085 0.043 199.7 89: (ns/day) (hour/ns) 89: Performance: 34.344 0.699 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.012 0.006 196.9 89: (ns/day) (hour/ns) 89: Performance: 235.799 0.102 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.011 0.005 196.7 89: (ns/day) (hour/ns) 89: Performance: 269.551 0.089 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Last energy frame read 4 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.014 0.007 198.1 89: (ns/day) (hour/ns) 89: Performance: 214.812 0.112 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.015 0.007 198.1 89: (ns/day) (hour/ns) 89: Performance: 200.475 0.120 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.015 0.008 198.3 89: (ns/day) (hour/ns) 89: Performance: 192.799 0.124 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1483 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.016 0.008 198.5 89: (ns/day) (hour/ns) 89: Performance: 177.780 0.135 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.012 0.006 197.2 89: (ns/day) (hour/ns) 89: Performance: 238.362 0.101 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 4. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 4. 89: 89: 89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.011 0.006 196.8 89: (ns/day) (hour/ns) 89: Performance: 262.516 0.091 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 100. 89: 89: 89: There were 4 NOTEs 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.017 0.008 198.5 89: (ns/day) (hour/ns) 89: Performance: 175.992 0.136 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 100. 89: 89: 89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.016 0.008 198.5 89: (ns/day) (hour/ns) 89: Performance: 187.312 0.128 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 100. 89: 89: 89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.015 0.008 198.4 89: (ns/day) (hour/ns) 89: Performance: 193.681 0.124 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1446 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.015 0.008 197.6 89: (ns/day) (hour/ns) 89: Performance: 190.259 0.126 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.043 0.022 199.5 89: (ns/day) (hour/ns) 89: Performance: 68.166 0.352 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.011 0.006 198.0 89: (ns/day) (hour/ns) 89: Performance: 258.133 0.093 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Last energy frame read 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.016 0.008 198.5 89: (ns/day) (hour/ns) 89: Performance: 185.031 0.130 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.034 0.017 199.0 89: (ns/day) (hour/ns) 89: Performance: 85.218 0.282 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.016 0.008 198.6 89: (ns/day) (hour/ns) 89: Performance: 188.055 0.128 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1461 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.016 0.008 198.6 89: (ns/day) (hour/ns) 89: Performance: 180.179 0.133 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.012 0.006 198.2 89: (ns/day) (hour/ns) 89: Performance: 235.627 0.102 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.011 0.005 198.0 89: (ns/day) (hour/ns) 89: Performance: 273.434 0.088 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Last energy frame read 4 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.015 0.008 198.6 89: (ns/day) (hour/ns) 89: Performance: 188.392 0.127 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.015 0.007 198.5 89: (ns/day) (hour/ns) 89: Performance: 199.627 0.120 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.015 0.008 198.5 89: (ns/day) (hour/ns) 89: Performance: 193.720 0.124 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1361 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: This run will generate roughly 0 Mb of data 89: 89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 0.7%. 89: The balanceable part of the MD step is 58%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.018 0.009 195.9 89: (ns/day) (hour/ns) 89: Performance: 157.958 0.152 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 4 NOTEs 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 0.9%. 89: The balanceable part of the MD step is 57%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.014 0.007 196.3 89: (ns/day) (hour/ns) 89: Performance: 207.812 0.115 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 4. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 4. 89: 89: 89: There were 5 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 1.2%. 89: The balanceable part of the MD step is 49%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.015 0.008 196.3 89: (ns/day) (hour/ns) 89: Performance: 189.234 0.127 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 2 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Last energy frame read 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 100. 89: 89: 89: There were 5 NOTEs 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 1.4%. 89: The balanceable part of the MD step is 48%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.019 0.010 196.9 89: (ns/day) (hour/ns) 89: Performance: 151.060 0.159 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 100. 89: 89: 89: There were 5 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 1.6%. 89: The balanceable part of the MD step is 47%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.8%. 89: 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.019 0.010 196.9 89: (ns/day) (hour/ns) 89: Performance: 154.478 0.155 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 100. 89: 89: 89: There were 5 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 1.9%. 89: The balanceable part of the MD step is 46%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.9%. 89: 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.018 0.009 197.0 89: (ns/day) (hour/ns) 89: Performance: 160.497 0.150 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1364 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 4 NOTEs 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 0.9%. 89: The balanceable part of the MD step is 57%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.020 0.010 197.2 89: (ns/day) (hour/ns) 89: Performance: 147.662 0.163 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 4 NOTEs 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 1.3%. 89: The balanceable part of the MD step is 57%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.8%. 89: 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.015 0.008 196.6 89: (ns/day) (hour/ns) 89: Performance: 190.816 0.126 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 4 NOTEs 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 1.4%. 89: The balanceable part of the MD step is 52%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.014 0.007 196.2 89: (ns/day) (hour/ns) 89: Performance: 206.530 0.116 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 4 NOTEs 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 1.2%. 89: The balanceable part of the MD step is 51%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.018 0.009 197.1 89: (ns/day) (hour/ns) 89: Performance: 158.118 0.152 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 1.0%. 89: The balanceable part of the MD step is 51%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.017 0.009 196.4 89: (ns/day) (hour/ns) 89: Performance: 166.913 0.144 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 1.4%. 89: The balanceable part of the MD step is 51%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.018 0.009 196.9 89: (ns/day) (hour/ns) 89: Performance: 162.149 0.148 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1365 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.019 0.010 197.3 89: (ns/day) (hour/ns) 89: Performance: 150.768 0.159 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.016 0.008 196.5 89: (ns/day) (hour/ns) 89: Performance: 185.295 0.130 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 2. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 2. 89: 89: 89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.015 0.008 196.4 89: (ns/day) (hour/ns) 89: Performance: 190.713 0.126 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 2. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 2. 89: 89: 89: There were 4 NOTEs 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.018 0.009 196.8 89: (ns/day) (hour/ns) 89: Performance: 164.164 0.146 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 2. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 2. 89: 89: 89: There were 4 NOTEs 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.022 0.011 197.4 89: (ns/day) (hour/ns) 89: Performance: 132.673 0.181 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 2. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 2. 89: 89: 89: There were 4 NOTEs 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.020 0.010 197.1 89: (ns/day) (hour/ns) 89: Performance: 146.842 0.163 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1380 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.018 0.009 197.2 89: (ns/day) (hour/ns) 89: Performance: 156.656 0.153 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.015 0.008 196.3 89: (ns/day) (hour/ns) 89: Performance: 189.513 0.127 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.016 0.008 196.6 89: (ns/day) (hour/ns) 89: Performance: 179.243 0.134 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.018 0.009 196.9 89: (ns/day) (hour/ns) 89: Performance: 158.403 0.152 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.019 0.010 196.9 89: (ns/day) (hour/ns) 89: Performance: 153.824 0.156 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of 89: your simulation. 89: 89: 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: 89: Excluding 2 bonded neighbours molecule type 'SOL' 89: 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.019 0.010 196.6 89: (ns/day) (hour/ns) 89: Performance: 153.516 0.156 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1376 ms) 89: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (18554 ms total) 89: 89: [----------] Global test environment tear-down 89: [==========] 13 tests from 1 test suite ran. (18580 ms total) 89: [ PASSED ] 13 tests. 89/96 Test #89: MdrunCoordinationConstraintsTests2Ranks ...... Passed 18.96 sec test 90 Start 90: MdrunFEPTests 90: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-fep-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunFEPTests.xml" 90: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 90: Test timeout computed to be: 600 90: [==========] Running 14 tests from 2 test suites. 90: [----------] Global test environment set-up. 90: [----------] 2 tests from ExpandedEnsembleTest 90: [ RUN ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Generating 1-4 interactions: fudge = 0.5 90: Number of degrees of freedom in T-Coupling group System is 79.00 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState_input.mdp]: 90: You are using a plain Coulomb cut-off, which might produce artifacts. 90: You might want to consider using PME electrostatics. 90: 90: 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 90: 90: Using 1 MPI process 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun '30 atom system in water' 90: 16 steps, 0.0 ps. 90: Generated 2485 of the 2485 non-bonded parameter combinations 90: 90: Generated 2485 of the 2485 1-4 parameter combinations 90: 90: Excluding 3 bonded neighbours molecule type 'nonanol' 90: 90: turning H bonds into constraints... 90: 90: Excluding 2 bonded neighbours molecule type 'SOL' 90: 90: turning H bonds into constraints... 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 90: 90: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 90: 90: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 90: 90: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 90: 90: Note that mdrun will redetermine rlist based on the actual pair-list setup 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.032 0.016 199.6 90: (ns/day) (hour/ns) 90: Performance: 91.074 0.264 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps 90: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 90: 90: 90: Using 1 MPI process 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun '30 atom system in water' 90: 24 steps, 0.0 ps (continuing from step 16, 0.0 ps). 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.021 0.011 198.9 90: (ns/day) (hour/ns) 90: Performance: 73.621 0.326 90: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (53 ms) 90: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: 90: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 90: that with the Verlet scheme, nstlist has no effect on the accuracy of 90: your simulation. 90: 90: Generating 1-4 interactions: fudge = 0.5 90: Number of degrees of freedom in T-Coupling group System is 79.00 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: 90: You are using a plain Coulomb cut-off, which might produce artifacts. 90: You might want to consider using PME electrostatics. 90: 90: 90: 90: There were 2 NOTEs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 90: 90: Using 1 MPI process 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun '30 atom system in water' 90: 1 steps, 0.0 ps. 90: Generated 2485 of the 2485 non-bonded parameter combinations 90: 90: Generated 2485 of the 2485 1-4 parameter combinations 90: 90: Excluding 3 bonded neighbours molecule type 'nonanol' 90: 90: turning H bonds into constraints... 90: 90: Excluding 2 bonded neighbours molecule type 'SOL' 90: 90: turning H bonds into constraints... 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/nonanol_vacuo.gro' 90: 90: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 90: 90: Calculated rlist for 1x1 atom pair-list as 0.764 nm, buffer size 0.064 nm 90: 90: Set rlist, assuming 4x4 atom pair-list, to 0.757 nm, buffer size 0.057 nm 90: 90: Note that mdrun will redetermine rlist based on the actual pair-list setup 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.022 0.011 199.5 90: (ns/day) (hour/ns) 90: Performance: 15.606 1.538 90: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (26 ms) 90: [----------] 2 tests from ExpandedEnsembleTest (80 ms total) 90: 90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_coul/grompp.mdp, line 149]: 90: For proper sampling of the (nearly) decoupled state, stochastic dynamics 90: should be used 90: 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_coul/grompp.mdp]: 90: The Berendsen thermostat does not generate the correct kinetic energy 90: distribution, and should not be used for new production simulations (in 90: our opinion). We would recommend the V-rescale thermostat. 90: 90: Generating 1-4 interactions: fudge = 0.5 90: Number of degrees of freedom in T-Coupling group System is 355.00 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_coul/grompp.mdp]: 90: The optimal PME mesh load for parallel simulations is below 0.5 90: and for highly parallel simulations between 0.25 and 0.33, 90: for higher performance, increase the cut-off and the PME grid spacing. 90: 90: 90: 90: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_coul/grompp.mdp]: 90: For free energy simulations, the optimal load limit increases from 0.5 to 90: 0.667 90: 90: 90: 90: There were 3 NOTEs 90: 90: There was 1 WARNING 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 100, rlist from 1 to 1 90: 90: Using 1 MPI process 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. 90: Setting the LD random seed to -1195508513 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: 90: Generated 153 of the 153 1-4 parameter combinations 90: 90: Excluding 3 bonded neighbours molecule type 'ASN' 90: 90: turning H bonds into constraints... 90: 90: Excluding 2 bonded neighbours molecule type 'SOL' 90: 90: turning H bonds into constraints... 90: 90: Coupling 1 copies of molecule type 'ASN' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_coul/conf.gro' 90: Analysing residue names: 90: There are: 1 Protein residues 90: There are: 56 Water residues 90: Analysing Protein... 90: 90: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 90: 90: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 90: 90: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 90: 90: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 90: 90: Note that mdrun will redetermine rlist based on the actual pair-list setup 90: Calculating fourier grid dimensions for X Y Z 90: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 90: 90: Estimate for the relative computational load of the PME mesh part: 0.94 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.058 0.029 199.6 90: (ns/day) (hour/ns) 90: Performance: 62.585 0.383 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) 90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (246 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: 90: For proper sampling of the (nearly) decoupled state, stochastic dynamics 90: should be used 90: 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp]: 90: The Berendsen thermostat does not generate the correct kinetic energy 90: distribution, and should not be used for new production simulations (in 90: our opinion). We would recommend the V-rescale thermostat. 90: 90: Generating 1-4 interactions: fudge = 0.5 90: Number of degrees of freedom in T-Coupling group System is 355.00 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp]: 90: The optimal PME mesh load for parallel simulations is below 0.5 90: and for highly parallel simulations between 0.25 and 0.33, 90: for higher performance, increase the cut-off and the PME grid spacing. 90: 90: 90: 90: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp]: 90: For free energy simulations, the optimal load limit increases from 0.5 to 90: 0.667 90: 90: 90: 90: There were 3 NOTEs 90: 90: There was 1 WARNING 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 100, rlist from 1 to 1 90: 90: Using 1 MPI process 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. 90: Setting the LD random seed to 1329043455 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: 90: Generated 153 of the 153 1-4 parameter combinations 90: 90: Excluding 3 bonded neighbours molecule type 'ASN' 90: 90: turning H bonds into constraints... 90: 90: Excluding 2 bonded neighbours molecule type 'SOL' 90: 90: turning H bonds into constraints... 90: 90: Coupling 1 copies of molecule type 'ASN' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/conf.gro' 90: Analysing residue names: 90: There are: 1 Protein residues 90: There are: 56 Water residues 90: Analysing Protein... 90: 90: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 90: 90: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 90: 90: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 90: 90: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 90: 90: Note that mdrun will redetermine rlist based on the actual pair-list setup 90: Calculating fourier grid dimensions for X Y Z 90: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 90: 90: Estimate for the relative computational load of the PME mesh part: 0.94 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.057 0.029 199.6 90: (ns/day) (hour/ns) 90: Performance: 63.458 0.378 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file 90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (112 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: 90: For proper sampling of the (nearly) decoupled state, stochastic dynamics 90: should be used 90: 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp]: 90: With PME there is a minor soft core effect present at the cut-off, 90: proportional to (LJsigma/rcoulomb)^6. This could have a minor effect on 90: energy conservation, but usually other effects dominate. With a common 90: sigma value of 0.34 nm the fraction of the particle-particle potential at 90: the cut-off at lambda=0.5 is around 6.4e-05, while ewald-rtol is 1.0e-06. 90: 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp]: 90: The Berendsen thermostat does not generate the correct kinetic energy 90: distribution, and should not be used for new production simulations (in 90: our opinion). We would recommend the V-rescale thermostat. 90: 90: Generating 1-4 interactions: fudge = 0.5 90: Number of degrees of freedom in T-Coupling group System is 355.00 90: 90: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp]: 90: The optimal PME mesh load for parallel simulations is below 0.5 90: and for highly parallel simulations between 0.25 and 0.33, 90: for higher performance, increase the cut-off and the PME grid spacing. 90: 90: 90: 90: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp]: 90: For free energy simulations, the optimal load limit increases from 0.5 to 90: 0.667 90: 90: 90: 90: There were 4 NOTEs 90: 90: There was 1 WARNING 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 100, rlist from 1 to 1 90: 90: Using 1 MPI process 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. 90: Setting the LD random seed to -27790369 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: 90: Generated 153 of the 153 1-4 parameter combinations 90: 90: Excluding 3 bonded neighbours molecule type 'ASN' 90: 90: turning H bonds into constraints... 90: 90: Excluding 2 bonded neighbours molecule type 'SOL' 90: 90: turning H bonds into constraints... 90: 90: Coupling 1 copies of molecule type 'ASN' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/conf.gro' 90: Analysing residue names: 90: There are: 1 Protein residues 90: There are: 56 Water residues 90: Analysing Protein... 90: 90: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 90: 90: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 90: 90: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 90: 90: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 90: 90: Note that mdrun will redetermine rlist based on the actual pair-list setup 90: Calculating fourier grid dimensions for X Y Z 90: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 90: 90: Estimate for the relative computational load of the PME mesh part: 0.94 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.046 0.023 199.6 90: (ns/day) (hour/ns) 90: Performance: 79.355 0.302 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file 90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (105 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: 90: For proper sampling of the (nearly) decoupled state, stochastic dynamics 90: should be used 90: 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp]: 90: With PME there is a minor soft core effect present at the cut-off, 90: proportional to (LJsigma/rcoulomb)^6. This could have a minor effect on 90: energy conservation, but usually other effects dominate. With a common 90: sigma value of 0.34 nm the fraction of the particle-particle potential at 90: the cut-off at lambda=0.5 is around 6.4e-05, while ewald-rtol is 1.0e-06. 90: 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp]: 90: The Berendsen thermostat does not generate the correct kinetic energy 90: distribution, and should not be used for new production simulations (in 90: our opinion). We would recommend the V-rescale thermostat. 90: 90: Generating 1-4 interactions: fudge = 0.5 90: 90: NOTE 3 [file topol.top, line 155]: 90: System has non-zero total charge: 1.000000 90: Total charge should normally be an integer. See 90: https://manual.gromacs.org/current/user-guide/floating-point.html 90: for discussion on how close it should be to an integer. 90: 90: 90: 90: 90: WARNING 2 [file topol.top, line 155]: 90: You are using Ewald electrostatics in a system with net charge. This can 90: lead to severe artifacts, such as ions moving into regions with low 90: dielectric, due to the uniform background charge. We suggest to 90: neutralize your system with counter ions, possibly in combination with a 90: physiological salt concentration. 90: 90: Setting the LD random seed to -1073938554 90: 90: Generated 171 of the 171 non-bonded parameter combinations 90: 90: Generated 171 of the 171 1-4 parameter combinations 90: 90: Excluding 3 bonded neighbours molecule type 'ASN' 90: 90: turning H bonds into constraints... 90: 90: Excluding 2 bonded neighbours molecule type 'SOL' 90: 90: turning H bonds into constraints... 90: 90: Excluding 1 bonded neighbours molecule type 'NA' 90: 90: turning H bonds into constraints... 90: 90: Coupling 1 copies of molecule type 'ASN' 90: 90: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 90: J. S. Hub, B. L. de Groot, H. Grubmueller, G. Groenhof 90: Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net 90: Charge 90: J. Chem. Theory Comput. (2014) 90: DOI: 10.1021/ct400626b 90: -------- -------- --- Thank You --- -------- -------- 90: 90: Number of degrees of freedom in T-Coupling group System is 358.00 90: 90: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp]: 90: The optimal PME mesh load for parallel simulations is below 0.5 90: and for highly parallel simulations between 0.25 and 0.33, 90: for higher performance, increase the cut-off and the PME grid spacing. 90: 90: 90: 90: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp]: 90: For free energy simulations, the optimal load limit increases from 0.5 to 90: 0.667 90: 90: 90: 90: There were 5 NOTEs 90: 90: There were 2 WARNINGs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 50, rlist from 1.004 to 1.101 90: 90: Using 1 MPI process 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/conf.gro' 90: Analysing residue names: 90: There are: 1 Protein residues 90: There are: 56 Water residues 90: There are: 1 Ion residues 90: Analysing Protein... 90: 90: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 90: 90: Determining Verlet buffer for a tolerance of 5e-05 kJ/mol/ps at 298 K 90: 90: Calculated rlist for 1x1 atom pair-list as 1.020 nm, buffer size 0.020 nm 90: 90: Set rlist, assuming 4x4 atom pair-list, to 1.004 nm, buffer size 0.004 nm 90: 90: Note that mdrun will redetermine rlist based on the actual pair-list setup 90: Calculating fourier grid dimensions for X Y Z 90: Using a fourier grid of 32x32x32, spacing 0.095 0.095 0.095 90: 90: Estimate for the relative computational load of the PME mesh part: 0.96 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.051 0.026 199.6 90: (ns/day) (hour/ns) 90: Performance: 70.860 0.339 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file 90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (200 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: 90: For proper sampling of the (nearly) decoupled state, stochastic dynamics 90: should be used 90: 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp]: 90: With PME there is a minor soft core effect present at the cut-off, 90: proportional to (LJsigma/rcoulomb)^6. This could have a minor effect on 90: energy conservation, but usually other effects dominate. With a common 90: sigma value of 0.34 nm the fraction of the particle-particle potential at 90: the cut-off at lambda=0.5 is around 6.4e-05, while ewald-rtol is 1.0e-06. 90: 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp]: 90: The Berendsen thermostat does not generate the correct kinetic energy 90: distribution, and should not be used for new production simulations (in 90: our opinion). We would recommend the V-rescale thermostat. 90: 90: Generating 1-4 interactions: fudge = 0.5 90: 90: NOTE 3 [file topol.top, line 165]: 90: System has non-zero total charge: 1.000000 90: Total charge should normally be an integer. See 90: https://manual.gromacs.org/current/user-guide/floating-point.html 90: for discussion on how close it should be to an integer. 90: 90: 90: 90: 90: WARNING 2 [file topol.top, line 165]: 90: You are using Ewald electrostatics in a system with net charge. This can 90: lead to severe artifacts, such as ions moving into regions with low 90: dielectric, due to the uniform background charge. We suggest to 90: neutralize your system with counter ions, possibly in combination with a 90: physiological salt concentration. 90: 90: Setting the LD random seed to -8421515 90: 90: Generated 190 of the 190 non-bonded parameter combinations 90: 90: Generated 190 of the 190 1-4 parameter combinations 90: 90: Excluding 3 bonded neighbours molecule type 'ASN' 90: 90: turning H bonds into constraints... 90: 90: Excluding 2 bonded neighbours molecule type 'SOL' 90: 90: turning H bonds into constraints... 90: 90: Excluding 1 bonded neighbours molecule type 'NA' 90: 90: turning H bonds into constraints... 90: 90: Excluding 1 bonded neighbours molecule type 'CL' 90: 90: turning H bonds into constraints... 90: 90: Coupling 1 copies of molecule type 'CL' 90: 90: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 90: J. S. Hub, B. L. de Groot, H. Grubmueller, G. Groenhof 90: Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net 90: Charge 90: J. Chem. Theory Comput. (2014) 90: DOI: 10.1021/ct400626b 90: -------- -------- --- Thank You --- -------- -------- 90: 90: Number of degrees of freedom in T-Coupling group System is 361.00 90: 90: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp]: 90: The optimal PME mesh load for parallel simulations is below 0.5 90: and for highly parallel simulations between 0.25 and 0.33, 90: for higher performance, increase the cut-off and the PME grid spacing. 90: 90: 90: 90: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp]: 90: For free energy simulations, the optimal load limit increases from 0.5 to 90: 0.667 90: 90: 90: 90: There were 5 NOTEs 90: 90: There were 2 WARNINGs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 50, rlist from 1.004 to 1.102 90: 90: Using 1 MPI process 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/conf.gro' 90: Analysing residue names: 90: There are: 1 Protein residues 90: There are: 56 Water residues 90: There are: 2 Ion residues 90: Analysing Protein... 90: 90: The largest distance between non-perturbed excluded atoms is 0.331 nm between atom 1 and 9 90: 90: Determining Verlet buffer for a tolerance of 5e-05 kJ/mol/ps at 298 K 90: 90: Calculated rlist for 1x1 atom pair-list as 1.020 nm, buffer size 0.020 nm 90: 90: Set rlist, assuming 4x4 atom pair-list, to 1.004 nm, buffer size 0.004 nm 90: 90: Note that mdrun will redetermine rlist based on the actual pair-list setup 90: Calculating fourier grid dimensions for X Y Z 90: Using a fourier grid of 32x32x32, spacing 0.095 0.095 0.095 90: 90: Estimate for the relative computational load of the PME mesh part: 0.96 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.050 0.025 199.6 90: (ns/day) (hour/ns) 90: Performance: 72.882 0.329 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file 90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (40 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: 90: For proper sampling of the (nearly) decoupled state, stochastic dynamics 90: should be used 90: 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp]: 90: Replacing vdwtype=Shift by the equivalent combination of vdwtype=Cut-off 90: and vdw_modifier=Force-switch 90: 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp]: 90: The Berendsen thermostat does not generate the correct kinetic energy 90: distribution, and should not be used for new production simulations (in 90: our opinion). We would recommend the V-rescale thermostat. 90: 90: Generating 1-4 interactions: fudge = 0.5 90: Number of degrees of freedom in T-Coupling group System is 355.00 90: 90: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp]: 90: The optimal PME mesh load for parallel simulations is below 0.5 90: and for highly parallel simulations between 0.25 and 0.33, 90: for higher performance, increase the cut-off and the PME grid spacing. 90: 90: 90: 90: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp]: 90: For free energy simulations, the optimal load limit increases from 0.5 to 90: 0.667 90: 90: 90: 90: There were 4 NOTEs 90: 90: There was 1 WARNING 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 100, rlist from 1 to 1 90: 90: Using 1 MPI process 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 100 steps, 0.1 ps. 90: Setting the LD random seed to 2100228088 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: 90: Generated 153 of the 153 1-4 parameter combinations 90: 90: Excluding 3 bonded neighbours molecule type 'ASN' 90: 90: turning H bonds into constraints... 90: 90: Excluding 2 bonded neighbours molecule type 'SOL' 90: 90: turning H bonds into constraints... 90: 90: Coupling 1 copies of molecule type 'ASN' 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/conf.gro' 90: Analysing residue names: 90: There are: 1 Protein residues 90: There are: 56 Water residues 90: Analysing Protein... 90: 90: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 90: 90: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 90: 90: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 90: 90: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 90: 90: Note that mdrun will redetermine rlist based on the actual pair-list setup 90: Calculating fourier grid dimensions for X Y Z 90: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 90: 90: Estimate for the relative computational load of the PME mesh part: 0.94 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.217 0.109 199.9 90: (ns/day) (hour/ns) 90: Performance: 80.231 0.299 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file 90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (193 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: 90: The Berendsen thermostat does not generate the correct kinetic energy 90: distribution, and should not be used for new production simulations (in 90: our opinion). We would recommend the V-rescale thermostat. 90: 90: Generating 1-4 interactions: fudge = 0.5 90: 90: WARNING 2 [file topol.top, line 72]: 90: No default Bond types for perturbed atoms in interaction, using normal 90: values. The interaction was 90: '7 8 1'. 90: 90: 90: WARNING 3 [file topol.top, line 73]: 90: No default Bond types for perturbed atoms in interaction, using normal 90: values. The interaction was 90: '7 9 1'. 90: 90: 90: WARNING 4 [file topol.top, line 98]: 90: No default Angle types for perturbed atoms in interaction, using normal 90: values. The interaction was 90: '6 5 7 1'. 90: 90: 90: WARNING 5 [file topol.top, line 99]: 90: No default Angle types for perturbed atoms in interaction, using normal 90: values. The interaction was 90: '5 7 8 1'. 90: 90: 90: WARNING 6 [file topol.top, line 100]: 90: No default Angle types for perturbed atoms in interaction, using normal 90: values. The interaction was 90: '5 7 9 1'. 90: 90: 90: WARNING 7 [file topol.top, line 101]: 90: No default Angle types for perturbed atoms in interaction, using normal 90: values. The interaction was 90: '8 7 9 1'. 90: 90: 90: WARNING 8 [file topol.top, line 111]: 90: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 90: normal values. The interaction was 90: '1 5 7 8 3'. 90: 90: 90: WARNING 9 [file topol.top, line 112]: 90: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 90: normal values. The interaction was 90: '1 5 7 9 3'. 90: 90: 90: WARNING 10 [file topol.top, line 113]: 90: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 90: normal values. The interaction was 90: '6 5 7 8 3'. 90: 90: 90: WARNING 11 [file topol.top, line 114]: 90: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 90: normal values. The interaction was 90: '6 5 7 9 3'. 90: 90: Number of degrees of freedom in T-Coupling group System is 355.00 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: 90: The optimal PME mesh load for parallel simulations is below 0.5 90: and for highly parallel simulations between 0.25 and 0.33, 90: for higher performance, increase the cut-off and the PME grid spacing. 90: 90: 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: 90: For free energy simulations, the optimal load limit increases from 0.5 to 90: 0.667 90: 90: 90: 90: There were 2 NOTEs 90: 90: There were 11 WARNINGs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 100, rlist from 1 to 1 90: 90: Using 1 MPI process 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. 90: Setting the LD random seed to -538990353 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: 90: Generated 136 of the 136 1-4 parameter combinations 90: 90: Excluding 3 bonded neighbours molecule type 'ASN' 90: 90: turning H bonds into constraints... 90: 90: Excluding 2 bonded neighbours molecule type 'SOL' 90: 90: turning H bonds into constraints... 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative/conf.gro' 90: Analysing residue names: 90: There are: 1 Protein residues 90: There are: 56 Water residues 90: Analysing Protein... 90: 90: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 90: 90: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 90: 90: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 90: 90: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 90: 90: Note that mdrun will redetermine rlist based on the actual pair-list setup 90: Calculating fourier grid dimensions for X Y Z 90: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 90: 90: Estimate for the relative computational load of the PME mesh part: 0.94 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.078 0.039 199.7 90: (ns/day) (hour/ns) 90: Performance: 46.656 0.514 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file 90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (122 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: 90: The Berendsen thermostat does not generate the correct kinetic energy 90: distribution, and should not be used for new production simulations (in 90: our opinion). We would recommend the V-rescale thermostat. 90: 90: Generating 1-4 interactions: fudge = 0.5 90: 90: WARNING 2 [file topol.top, line 72]: 90: No default Bond types for perturbed atoms in interaction, using normal 90: values. The interaction was 90: '7 8 1'. 90: 90: 90: WARNING 3 [file topol.top, line 73]: 90: No default Bond types for perturbed atoms in interaction, using normal 90: values. The interaction was 90: '7 9 1'. 90: 90: 90: WARNING 4 [file topol.top, line 98]: 90: No default Angle types for perturbed atoms in interaction, using normal 90: values. The interaction was 90: '6 5 7 1'. 90: 90: 90: WARNING 5 [file topol.top, line 99]: 90: No default Angle types for perturbed atoms in interaction, using normal 90: values. The interaction was 90: '5 7 8 1'. 90: 90: 90: WARNING 6 [file topol.top, line 100]: 90: No default Angle types for perturbed atoms in interaction, using normal 90: values. The interaction was 90: '5 7 9 1'. 90: 90: 90: WARNING 7 [file topol.top, line 101]: 90: No default Angle types for perturbed atoms in interaction, using normal 90: values. The interaction was 90: '8 7 9 1'. 90: 90: 90: WARNING 8 [file topol.top, line 111]: 90: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 90: normal values. The interaction was 90: '1 5 7 8 3'. 90: 90: 90: WARNING 9 [file topol.top, line 112]: 90: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 90: normal values. The interaction was 90: '1 5 7 9 3'. 90: 90: 90: WARNING 10 [file topol.top, line 113]: 90: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 90: normal values. The interaction was 90: '6 5 7 8 3'. 90: 90: 90: WARNING 11 [file topol.top, line 114]: 90: No default Ryckaert-Bell. types for perturbed atoms in interaction, using 90: normal values. The interaction was 90: '6 5 7 9 3'. 90: 90: Number of degrees of freedom in T-Coupling group System is 355.00 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: 90: Removing center of mass motion in the presence of position restraints 90: might cause artifacts. When you are using position restraints to 90: equilibrate a macro-molecule, the artifacts are usually negligible. 90: 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: 90: The optimal PME mesh load for parallel simulations is below 0.5 90: and for highly parallel simulations between 0.25 and 0.33, 90: for higher performance, increase the cut-off and the PME grid spacing. 90: 90: 90: 90: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: 90: For free energy simulations, the optimal load limit increases from 0.5 to 90: 0.667 90: 90: 90: 90: There were 3 NOTEs 90: 90: There were 11 WARNINGs 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 100, rlist from 1 to 1 90: 90: Using 1 MPI process 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. 90: Setting the LD random seed to 1609659327 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: 90: Generated 136 of the 136 1-4 parameter combinations 90: 90: Excluding 3 bonded neighbours molecule type 'ASN' 90: 90: turning H bonds into constraints... 90: 90: Excluding 2 bonded neighbours molecule type 'SOL' 90: 90: turning H bonds into constraints... 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/conf.gro' 90: Analysing residue names: 90: There are: 1 Protein residues 90: There are: 56 Water residues 90: Analysing Protein... 90: 90: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 90: 90: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 90: 90: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 90: 90: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 90: 90: Note that mdrun will redetermine rlist based on the actual pair-list setup 90: Calculating fourier grid dimensions for X Y Z 90: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 90: 90: Estimate for the relative computational load of the PME mesh part: 0.94 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.079 0.039 199.7 90: (ns/day) (hour/ns) 90: Performance: 46.151 0.520 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file 90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (123 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: 90: The Berendsen thermostat does not generate the correct kinetic energy 90: distribution, and should not be used for new production simulations (in 90: our opinion). We would recommend the V-rescale thermostat. 90: 90: Generating 1-4 interactions: fudge = 0.5 90: Number of degrees of freedom in T-Coupling group System is 355.00 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: 90: The optimal PME mesh load for parallel simulations is below 0.5 90: and for highly parallel simulations between 0.25 and 0.33, 90: for higher performance, increase the cut-off and the PME grid spacing. 90: 90: 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: 90: For free energy simulations, the optimal load limit increases from 0.5 to 90: 0.667 90: 90: 90: 90: There were 2 NOTEs 90: 90: There was 1 WARNING 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 100, rlist from 1 to 1 90: 90: Using 1 MPI process 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. 90: Setting the LD random seed to -35799585 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: 90: Generated 136 of the 136 1-4 parameter combinations 90: 90: Excluding 3 bonded neighbours molecule type 'ASN' 90: 90: turning H bonds into constraints... 90: 90: Excluding 2 bonded neighbours molecule type 'SOL' 90: 90: turning H bonds into constraints... 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/restraints/conf.gro' 90: Analysing residue names: 90: There are: 1 Protein residues 90: There are: 56 Water residues 90: Analysing Protein... 90: 90: The largest distance between non-perturbed excluded atoms is 0.331 nm between atom 1 and 9 90: 90: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 90: 90: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 90: 90: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 90: 90: Note that mdrun will redetermine rlist based on the actual pair-list setup 90: Calculating fourier grid dimensions for X Y Z 90: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 90: 90: Estimate for the relative computational load of the PME mesh part: 0.88 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.037 0.019 199.4 90: (ns/day) (hour/ns) 90: Performance: 97.561 0.246 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file 90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (99 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: 90: The Berendsen thermostat does not generate the correct kinetic energy 90: distribution, and should not be used for new production simulations (in 90: our opinion). We would recommend the V-rescale thermostat. 90: 90: Generating 1-4 interactions: fudge = 0.5 90: Number of degrees of freedom in T-Coupling group System is 355.00 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: 90: The optimal PME mesh load for parallel simulations is below 0.5 90: and for highly parallel simulations between 0.25 and 0.33, 90: for higher performance, increase the cut-off and the PME grid spacing. 90: 90: 90: 90: There was 1 NOTE 90: 90: There was 1 WARNING 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 100, rlist from 1 to 1 90: 90: Using 1 MPI process 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.018 0.009 198.7 90: (ns/day) (hour/ns) 90: Performance: 199.768 0.120 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file 90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -268566731 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: 90: Generated 136 of the 136 1-4 parameter combinations 90: 90: Excluding 3 bonded neighbours molecule type 'ASN' 90: 90: turning H bonds into constraints... 90: 90: Excluding 2 bonded neighbours molecule type 'SOL' 90: 90: turning H bonds into constraints... 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/simtemp/conf.gro' 90: Analysing residue names: 90: There are: 1 Protein residues 90: There are: 56 Water residues 90: Analysing Protein... 90: 90: The largest distance between excluded atoms is 0.331 nm between atom 1 and 9 90: 90: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 90: 90: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 90: 90: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 90: 90: Note that mdrun will redetermine rlist based on the actual pair-list setup 90: Calculating fourier grid dimensions for X Y Z 90: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 90: 90: Estimate for the relative computational load of the PME mesh part: 0.88 90: 90: This run will generate roughly 0 Mb of data 90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (89 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: 90: With PME there is a minor soft core effect present at the cut-off, 90: proportional to (LJsigma/rcoulomb)^6. This could have a minor effect on 90: energy conservation, but usually other effects dominate. With a common 90: sigma value of 0.34 nm the fraction of the particle-particle potential at 90: the cut-off at lambda=0.5 is around 6.4e-05, while ewald-rtol is 1.0e-06. 90: 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: 90: The Berendsen thermostat does not generate the correct kinetic energy 90: distribution, and should not be used for new production simulations (in 90: our opinion). We would recommend the V-rescale thermostat. 90: 90: Generating 1-4 interactions: fudge = 0.5 90: Number of degrees of freedom in T-Coupling group System is 355.00 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: 90: The optimal PME mesh load for parallel simulations is below 0.5 90: and for highly parallel simulations between 0.25 and 0.33, 90: for higher performance, increase the cut-off and the PME grid spacing. 90: 90: 90: 90: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: 90: For free energy simulations, the optimal load limit increases from 0.5 to 90: 0.667 90: 90: 90: 90: There were 3 NOTEs 90: 90: There was 1 WARNING 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 100, rlist from 1 to 1 90: 90: Using 1 MPI process 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. 90: Setting the LD random seed to -1694503201 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: 90: Generated 136 of the 136 1-4 parameter combinations 90: 90: Excluding 3 bonded neighbours molecule type 'ASN' 90: 90: turning H bonds into constraints... 90: 90: Excluding 2 bonded neighbours molecule type 'SOL' 90: 90: turning H bonds into constraints... 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/conf.gro' 90: Analysing residue names: 90: There are: 1 Protein residues 90: There are: 56 Water residues 90: Analysing Protein... 90: 90: The largest distance between non-perturbed excluded atoms is 0.164 nm between atom 41 and 42 90: 90: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 90: 90: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 90: 90: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 90: 90: Note that mdrun will redetermine rlist based on the actual pair-list setup 90: Calculating fourier grid dimensions for X Y Z 90: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 90: 90: Estimate for the relative computational load of the PME mesh part: 0.94 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.057 0.028 199.7 90: (ns/day) (hour/ns) 90: Performance: 63.768 0.376 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file 90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (110 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: 90: With PME there is a minor soft core effect present at the cut-off, 90: proportional to (LJsigma/rcoulomb)^6. This could have a minor effect on 90: energy conservation, but usually other effects dominate. With a common 90: sigma value of 0.34 nm the fraction of the particle-particle potential at 90: the cut-off at lambda=0.5 is around 6.4e-05, while ewald-rtol is 1.0e-06. 90: 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: 90: The Berendsen thermostat does not generate the correct kinetic energy 90: distribution, and should not be used for new production simulations (in 90: our opinion). We would recommend the V-rescale thermostat. 90: 90: Generating 1-4 interactions: fudge = 0.5 90: Number of degrees of freedom in T-Coupling group System is 355.00 90: 90: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: 90: The optimal PME mesh load for parallel simulations is below 0.5 90: and for highly parallel simulations between 0.25 and 0.33, 90: for higher performance, increase the cut-off and the PME grid spacing. 90: 90: 90: 90: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: 90: For free energy simulations, the optimal load limit increases from 0.5 to 90: 0.667 90: 90: 90: 90: There were 3 NOTEs 90: 90: There was 1 WARNING 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 100, rlist from 1 to 1 90: 90: Using 1 MPI process 90: Using 2 OpenMP threads 90: 90: 90: NOTE: The number of threads is not equal to the number of (logical) cpus 90: and the -pin option is set to auto: will not pin threads to cpus. 90: This can lead to significant performance degradation. 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. 90: Setting the LD random seed to 1019084286 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: 90: Generated 136 of the 136 1-4 parameter combinations 90: 90: Excluding 3 bonded neighbours molecule type 'ASN' 90: 90: turning H bonds into constraints... 90: 90: Excluding 2 bonded neighbours molecule type 'SOL' 90: 90: turning H bonds into constraints... 90: 90: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/vdwalone/conf.gro' 90: Analysing residue names: 90: There are: 1 Protein residues 90: There are: 56 Water residues 90: Analysing Protein... 90: 90: The largest distance between non-perturbed excluded atoms is 0.172 nm between atom 8 and 9 90: 90: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 90: 90: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 90: 90: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 90: 90: Note that mdrun will redetermine rlist based on the actual pair-list setup 90: Calculating fourier grid dimensions for X Y Z 90: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 90: 90: Estimate for the relative computational load of the PME mesh part: 0.88 90: 90: This run will generate roughly 0 Mb of data 90: 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.039 0.020 199.6 90: (ns/day) (hour/ns) 90: Performance: 92.371 0.260 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file 90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (101 ms) 90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1546 ms total) 90: 90: [----------] Global test environment tear-down 90: [==========] 14 tests from 2 test suites ran. (1669 ms total) 90: [ PASSED ] 14 tests. 90/96 Test #90: MdrunFEPTests ................................ Passed 1.96 sec test 91 Start 91: MdrunPullTests 91: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-pull-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunPullTests.xml" 91: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 91: Test timeout computed to be: 600 91: [==========] Running 4 tests from 1 test suite. 91: [----------] Global test environment set-up. 91: [----------] 4 tests from PullTest/PullIntegrationTest 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/0 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms 91: Pull group 2 'r_2' has 3 atoms 91: Number of degrees of freedom in T-Coupling group System is 1293.00 91: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0_input.mdp]: 91: NVE simulation: will use the initial temperature of 303.122 K for 91: determining the Verlet buffer size 91: 91: Pull group natoms pbc atom distance at start reference at t=0 91: 1 3 2 91: 2 3 5 0.575 nm 0.600 nm 91: 91: There was 1 NOTE 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI process 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 20 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 303.122 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.781 nm, buffer size 0.081 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.772 nm, buffer size 0.072 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.035 0.017 199.4 91: (ns/day) (hour/ns) 91: Performance: 103.890 0.231 91: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (258 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms 91: Pull group 2 'r_2' has 3 atoms 91: Number of degrees of freedom in T-Coupling group System is 1293.00 91: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1_input.mdp]: 91: NVE simulation: will use the initial temperature of 303.122 K for 91: determining the Verlet buffer size 91: 91: Pull group natoms pbc atom distance at start reference at t=0 91: 1 3 2 91: 2 3 5 0.301 nm 0.400 nm 91: 91: There was 1 NOTE 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI process 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 20 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 303.122 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.781 nm, buffer size 0.081 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.772 nm, buffer size 0.072 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.052 0.026 199.5 91: (ns/day) (hour/ns) 91: Performance: 69.095 0.347 91: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (248 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms 91: Pull group 2 'r_2' has 3 atoms 91: Pull group 3 'r_3' has 3 atoms 91: Number of degrees of freedom in T-Coupling group System is 1292.00 91: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2_input.mdp]: 91: NVE simulation: will use the initial temperature of 303.357 K for 91: determining the Verlet buffer size 91: 91: Pull group natoms pbc atom distance at start reference at t=0 91: 1 3 2 91: 2 3 5 0.575 nm 0.500 nm 91: 1 3 2 91: 3 3 8 0.331 nm 0.400 nm 91: 91: There was 1 NOTE 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI process 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 20 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 303.357 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.781 nm, buffer size 0.081 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.772 nm, buffer size 0.072 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.040 0.020 199.5 91: (ns/day) (hour/ns) 91: Performance: 91.298 0.263 91: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (271 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms 91: Pull group 2 'r_2' has 3 atoms 91: Number of degrees of freedom in T-Coupling group System is 1293.00 91: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3_input.mdp]: 91: NVE simulation: will use the initial temperature of 303.122 K for 91: determining the Verlet buffer size 91: 91: Pull group natoms pbc atom distance at start reference at t=0 91: 1 3 2 91: 2 3 5 0.575 nm 0.000 nm 91: 1 3 2 91: 2 3 5 0.050 nm 0.000 nm 91: 91: There was 1 NOTE 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI process 91: Using 2 OpenMP threads 91: 91: 91: NOTE: The number of threads is not equal to the number of (logical) cpus 91: and the -pin option is set to auto: will not pin threads to cpus. 91: This can lead to significant performance degradation. 91: Consider using -pin on (and -pinoffset in case you run multiple jobs). 91: starting mdrun 'spc2' 91: 20 steps, 0.0 ps. 91: Generated 330891 of the 330891 non-bonded parameter combinations 91: 91: Generated 330891 of the 330891 1-4 parameter combinations 91: 91: Excluding 2 bonded neighbours molecule type 'SOL' 91: 91: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc216.gro' 91: 91: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 303.122 K 91: 91: Calculated rlist for 1x1 atom pair-list as 0.781 nm, buffer size 0.081 nm 91: 91: Set rlist, assuming 4x4 atom pair-list, to 0.772 nm, buffer size 0.072 nm 91: 91: Note that mdrun will redetermine rlist based on the actual pair-list setup 91: 91: This run will generate roughly 0 Mb of data 91: 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.036 0.018 199.4 91: (ns/day) (hour/ns) 91: Performance: 100.622 0.239 91: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (253 ms) 91: [----------] 4 tests from PullTest/PullIntegrationTest (1031 ms total) 91: 91: [----------] Global test environment tear-down 91: [==========] 4 tests from 1 test suite ran. (1052 ms total) 91: [ PASSED ] 4 tests. 91/96 Test #91: MdrunPullTests ............................... Passed 1.35 sec test 92 Start 92: MdrunRotationTests 92: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-rotation-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunRotationTests.xml" 92: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 92: Test timeout computed to be: 600 92: [==========] Running 12 tests from 1 test suite. 92: [----------] Global test environment set-up. 92: [----------] 12 tests from RotationWorks/RotationTest 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 92: Enforced rotation: Group 0 (iso) normalized rot. vector: 0.267261 0.534522 0.801784 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: Rotation group 0 'system' has 4 atoms 92: Number of degrees of freedom in T-Coupling group rest is 9.00 92: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0_input.mdp]: 92: NVE simulation with an initial temperature of zero: will use a Verlet 92: buffer of 10%. Check your energy drift! 92: 92: Enforced rotation: group 0 has 4 reference positions. 92: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 92: trr version: GMX_trn_file (single precision) 92: 92: There were 2 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process 92: Using 2 OpenMP threads 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. 92: Setting the LD random seed to -1744830801 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonA' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonB' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonC' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonD' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.025 0.013 199.1 92: (ns/day) (hour/ns) 92: Performance: 355.752 0.067 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (20 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 92: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: Rotation group 0 'system' has 4 atoms 92: Number of degrees of freedom in T-Coupling group rest is 9.00 92: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1_input.mdp]: 92: NVE simulation with an initial temperature of zero: will use a Verlet 92: buffer of 10%. Check your energy drift! 92: 92: Enforced rotation: group 0 has 4 reference positions. 92: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 92: 92: There were 2 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process 92: Using 2 OpenMP threads 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. 92: Setting the LD random seed to -2577 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonA' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonB' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonC' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonD' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.021 0.010 199.3 92: (ns/day) (hour/ns) 92: Performance: 434.047 0.055 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (16 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 92: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: Rotation group 0 'system' has 4 atoms 92: Number of degrees of freedom in T-Coupling group rest is 9.00 92: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2_input.mdp]: 92: NVE simulation with an initial temperature of zero: will use a Verlet 92: buffer of 10%. Check your energy drift! 92: 92: Enforced rotation: group 0 has 4 reference positions. 92: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 92: 92: There were 2 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process 92: Using 2 OpenMP threads 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. 92: Setting the LD random seed to 2111815259 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonA' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonB' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonC' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonD' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.019 0.010 198.9 92: (ns/day) (hour/ns) 92: Performance: 465.116 0.052 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (15 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 92: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: Rotation group 0 'system' has 4 atoms 92: Number of degrees of freedom in T-Coupling group rest is 9.00 92: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3_input.mdp]: 92: NVE simulation with an initial temperature of zero: will use a Verlet 92: buffer of 10%. Check your energy drift! 92: 92: Enforced rotation: group 0 has 4 reference positions. 92: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 92: 92: There were 2 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process 92: Using 2 OpenMP threads 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. 92: Setting the LD random seed to -145103185 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonA' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonB' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonC' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonD' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.020 0.010 198.9 92: (ns/day) (hour/ns) 92: Performance: 453.137 0.053 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (15 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 92: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: Rotation group 0 'system' has 4 atoms 92: Number of degrees of freedom in T-Coupling group rest is 9.00 92: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4_input.mdp]: 92: NVE simulation with an initial temperature of zero: will use a Verlet 92: buffer of 10%. Check your energy drift! 92: 92: Enforced rotation: group 0 has 4 reference positions. 92: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 92: 92: There were 2 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process 92: Using 2 OpenMP threads 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. 92: Setting the LD random seed to 2000520813 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonA' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonB' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonC' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonD' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.019 0.010 199.2 92: (ns/day) (hour/ns) 92: Performance: 461.403 0.052 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (15 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 92: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: Rotation group 0 'system' has 4 atoms 92: Number of degrees of freedom in T-Coupling group rest is 9.00 92: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5_input.mdp]: 92: NVE simulation with an initial temperature of zero: will use a Verlet 92: buffer of 10%. Check your energy drift! 92: 92: Enforced rotation: group 0 has 4 reference positions. 92: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 92: 92: There were 2 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process 92: Using 2 OpenMP threads 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. 92: Setting the LD random seed to -1611706627 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonA' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonB' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonC' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonD' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.014 0.007 198.4 92: (ns/day) (hour/ns) 92: Performance: 641.460 0.037 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (14 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 92: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: Rotation group 0 'system' has 4 atoms 92: Number of degrees of freedom in T-Coupling group rest is 9.00 92: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6_input.mdp]: 92: NVE simulation with an initial temperature of zero: will use a Verlet 92: buffer of 10%. Check your energy drift! 92: 92: Enforced rotation: group 0 has 4 reference positions. 92: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 92: 92: There were 2 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process 92: Using 2 OpenMP threads 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. 92: Setting the LD random seed to -8824323 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonA' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonB' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonC' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonD' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.017 0.009 199.2 92: (ns/day) (hour/ns) 92: Performance: 521.869 0.046 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (14 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 92: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: Rotation group 0 'system' has 4 atoms 92: Number of degrees of freedom in T-Coupling group rest is 9.00 92: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7_input.mdp]: 92: NVE simulation with an initial temperature of zero: will use a Verlet 92: buffer of 10%. Check your energy drift! 92: 92: Enforced rotation: group 0 has 4 reference positions. 92: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 92: 92: There were 2 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process 92: Using 2 OpenMP threads 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. 92: Setting the LD random seed to -172195841 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonA' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonB' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonC' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonD' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.021 0.011 199.1 92: (ns/day) (hour/ns) 92: Performance: 425.069 0.056 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (16 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 92: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: Rotation group 0 'system' has 4 atoms 92: Number of degrees of freedom in T-Coupling group rest is 9.00 92: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8_input.mdp]: 92: NVE simulation with an initial temperature of zero: will use a Verlet 92: buffer of 10%. Check your energy drift! 92: 92: Enforced rotation: group 0 has 4 reference positions. 92: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 92: 92: There were 2 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process 92: Using 2 OpenMP threads 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. 92: Setting the LD random seed to -91296833 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonA' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonB' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonC' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonD' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.024 0.012 199.1 92: (ns/day) (hour/ns) 92: Performance: 376.071 0.064 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (19 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 92: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: Rotation group 0 'system' has 4 atoms 92: Number of degrees of freedom in T-Coupling group rest is 9.00 92: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9_input.mdp]: 92: NVE simulation with an initial temperature of zero: will use a Verlet 92: buffer of 10%. Check your energy drift! 92: 92: Enforced rotation: group 0 has 4 reference positions. 92: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 92: 92: There were 2 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process 92: Using 2 OpenMP threads 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. 92: Setting the LD random seed to -8388802 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonA' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonB' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonC' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonD' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.023 0.012 199.2 92: (ns/day) (hour/ns) 92: Performance: 385.480 0.062 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (19 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 92: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: Rotation group 0 'system' has 4 atoms 92: Number of degrees of freedom in T-Coupling group rest is 9.00 92: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10_input.mdp]: 92: NVE simulation with an initial temperature of zero: will use a Verlet 92: buffer of 10%. Check your energy drift! 92: 92: Enforced rotation: group 0 has 4 reference positions. 92: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 92: 92: There were 2 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process 92: Using 2 OpenMP threads 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. 92: Setting the LD random seed to -171999305 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonA' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonB' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonC' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonD' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.019 0.009 199.2 92: (ns/day) (hour/ns) 92: Performance: 475.959 0.050 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (14 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 92: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11_input.mdp]: 92: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 92: that with the Verlet scheme, nstlist has no effect on the accuracy of 92: your simulation. 92: 92: Rotation group 0 'system' has 4 atoms 92: Number of degrees of freedom in T-Coupling group rest is 9.00 92: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 92: 92: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11_input.mdp]: 92: NVE simulation with an initial temperature of zero: will use a Verlet 92: buffer of 10%. Check your energy drift! 92: 92: Enforced rotation: group 0 has 4 reference positions. 92: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 92: 92: There were 2 NOTEs 92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process 92: Using 2 OpenMP threads 92: 92: 92: NOTE: The number of threads is not equal to the number of (logical) cpus 92: and the -pin option is set to auto: will not pin threads to cpus. 92: This can lead to significant performance degradation. 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. 92: Setting the LD random seed to 736066045 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonA' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonB' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonC' 92: 92: Excluding 1 bonded neighbours molecule type 'ArgonD' 92: 92: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon4.gro', all velocities are zero 92: 92: This run will generate roughly 0 Mb of data 92: 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.020 0.010 199.0 92: (ns/day) (hour/ns) 92: Performance: 446.407 0.054 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (15 ms) 92: [----------] 12 tests from RotationWorks/RotationTest (199 ms total) 92: 92: [----------] Global test environment tear-down 92: [==========] 12 tests from 1 test suite ran. (228 ms total) 92: [ PASSED ] 12 tests. 92/96 Test #92: MdrunRotationTests ........................... Passed 0.54 sec test 93 Start 93: MdrunSimulatorComparison 93: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-simulator-comparison-test "-ntomp" "2" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunSimulatorComparison.xml" 93: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 93: Test timeout computed to be: 600 93: [==========] Running 0 tests from 0 test suites. 93: [==========] 0 tests from 0 test suites ran. (0 ms total) 93: [ PASSED ] 0 tests. 93: 93: YOU HAVE 82 DISABLED TESTS 93: 93/96 Test #93: MdrunSimulatorComparison ..................... Passed 0.29 sec test 94 Start 94: MdrunVirtualSiteTests 94: Test command: /usr/bin/mpiexec "-n" "2" "/build/reproducible-path/gromacs-2025.1/build/mpi/bin/mdrun-vsites-test" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.1/build/mpi/Testing/Temporary/MdrunVirtualSiteTests.xml" 94: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 94: Test timeout computed to be: 600 94: [==========] Running 37 tests from 2 test suites. 94: [----------] Global test environment set-up. 94: [----------] 1 test from VirtualSiteVelocityTest 94: [ RUN ] VirtualSiteVelocityTest.ReferenceIsCorrect 94: [ OK ] VirtualSiteVelocityTest.ReferenceIsCorrect (0 ms) 94: [----------] 1 test from VirtualSiteVelocityTest (0 ms total) 94: 94: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of 94: your simulation. 94: 94: 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: 94: NVE simulation with an initial temperature of zero: will use a Verlet 94: buffer of 10%. Check your energy drift! 94: 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: This run will generate roughly 0 Mb of data 94: 94: There were 4 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: 94: Using 2 MPI processes 94: Using 1 OpenMP thread per MPI process 94: 94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. 94: Consider using -pin on (and -pinoffset in case you run multiple jobs). 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: 94: Writing final coordinates. 94: 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. 94: Average load imbalance: 3.0%. 94: The balanceable part of the MD step is 45%, load imbalance is computed from this. 94: Part of the total run time spent waiting due to load imbalance: 1.4%. 94: 94: 94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) 94: Time: 0.024 0.012 198.6 94: (ns/day) (hour/ns) 94: Performance: 64.909 0.370 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: trr version: GMX_trn_file (single precision) 94: trr version: GMX_trn_file (single precision) 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (21 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of 94: your simulation. 94: 94: 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 94: NVE simulation with an initial temperature of zero: will use a Verlet 94: buffer of 10%. Check your energy drift! 94: 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: There were 4 NOTEs 94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: 94: Using 2 MPI processes 94: Using 1 OpenMP thread per MPI process 94: 94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. 94: Consider using -pin on (and -pinoffset in case you run multiple jobs). 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: 94: Writing final coordinates. 94: 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. 94: Average load imbalance: 4.0%. 94: The balanceable part of the MD step is 43%, load imbalance is computed from this. 94: Part of the total run time spent waiting due to load imbalance: 1.7%. 94: 94: 94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) 94: Time: 0.015 0.008 197.2 94: (ns/day) (hour/ns) 94: Performance: 99.659 0.241 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (15 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of 94: your simulation. 94: 94: 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: 94: NVE simulation with an initial temperature of zero: will use a Verlet 94: buffer of 10%. Check your energy drift! 94: 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: There were 4 NOTEs 94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: 94: Using 2 MPI processes 94: Using 1 OpenMP thread per MPI process 94: 94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. 94: Consider using -pin on (and -pinoffset in case you run multiple jobs). 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: 94: Writing final coordinates. 94: 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. 94: Average load imbalance: 4.4%. 94: The balanceable part of the MD step is 44%, load imbalance is computed from this. 94: Part of the total run time spent waiting due to load imbalance: 1.9%. 94: 94: 94: NOTE: 45 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) 94: Time: 0.012 0.006 197.4 94: (ns/day) (hour/ns) 94: Performance: 124.162 0.193 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (13 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of 94: your simulation. 94: 94: 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the 94: error significantly. 94: 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: There were 4 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: 94: Using 2 MPI processes 94: Using 1 OpenMP thread per MPI process 94: 94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. 94: Consider using -pin on (and -pinoffset in case you run multiple jobs). 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: 94: Writing final coordinates. 94: 94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) 94: Time: 0.015 0.008 198.0 94: (ns/day) (hour/ns) 94: Performance: 103.303 0.232 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (20 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of 94: your simulation. 94: 94: 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the 94: error significantly. 94: 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: There were 4 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: 94: Using 2 MPI processes 94: Using 1 OpenMP thread per MPI process 94: 94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. 94: Consider using -pin on (and -pinoffset in case you run multiple jobs). 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: 94: Writing final coordinates. 94: 94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) 94: Time: 0.014 0.007 197.8 94: (ns/day) (hour/ns) 94: Performance: 109.241 0.220 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (20 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of 94: your simulation. 94: 94: 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the 94: error significantly. 94: 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data 94: 94: There were 4 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: 94: Using 2 MPI processes 94: Using 1 OpenMP thread per MPI process 94: 94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. 94: Consider using -pin on (and -pinoffset in case you run multiple jobs). 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: 94: Writing final coordinates. 94: 94: NOTE: 45 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) 94: Time: 0.012 0.006 197.5 94: (ns/day) (hour/ns) 94: Performance: 130.145 0.184 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (19 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of 94: your simulation. 94: 94: 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 94: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 94: 1 94: 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the 94: error significantly. 94: 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data 94: 94: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: There were 5 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: 94: Using 2 MPI processes 94: Using 1 OpenMP thread per MPI process 94: 94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. 94: Consider using -pin on (and -pinoffset in case you run multiple jobs). 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: 94: Writing final coordinates. 94: 94: NOTE: 45 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) 94: Time: 0.013 0.007 197.6 94: (ns/day) (hour/ns) 94: Performance: 116.496 0.206 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (19 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of 94: your simulation. 94: 94: 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 94: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 94: 1 94: 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the 94: error significantly. 94: 94: 94: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: There were 5 NOTEs 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: 94: Using 2 MPI processes 94: Using 1 OpenMP thread per MPI process 94: 94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. 94: Consider using -pin on (and -pinoffset in case you run multiple jobs). 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: 94: Writing final coordinates. 94: 94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) 94: Time: 0.023 0.011 199.1 94: (ns/day) (hour/ns) 94: Performance: 68.169 0.352 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (24 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of 94: your simulation. 94: 94: 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 94: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 94: 1 94: 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the 94: error significantly. 94: 94: 94: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data 94: 94: There were 5 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: 94: Using 2 MPI processes 94: Using 1 OpenMP thread per MPI process 94: 94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. 94: Consider using -pin on (and -pinoffset in case you run multiple jobs). 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: 94: Writing final coordinates. 94: 94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) 94: Time: 0.015 0.007 198.6 94: (ns/day) (hour/ns) 94: Performance: 105.664 0.227 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (15 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of 94: your simulation. 94: 94: 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: 94: NVE simulation with an initial temperature of zero: will use a Verlet 94: buffer of 10%. Check your energy drift! 94: 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: There were 4 NOTEs 94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: 94: Using 2 MPI processes 94: Using 1 OpenMP thread per MPI process 94: 94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. 94: Consider using -pin on (and -pinoffset in case you run multiple jobs). 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: 94: Writing final coordinates. 94: 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. 94: Average load imbalance: 7.6%. 94: The balanceable part of the MD step is 37%, load imbalance is computed from this. 94: Part of the total run time spent waiting due to load imbalance: 2.8%. 94: 94: 94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) 94: Time: 0.014 0.007 198.3 94: (ns/day) (hour/ns) 94: Performance: 112.905 0.213 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (11 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of 94: your simulation. 94: 94: 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: 94: NVE simulation with an initial temperature of zero: will use a Verlet 94: buffer of 10%. Check your energy drift! 94: 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: There were 4 NOTEs 94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: 94: Using 2 MPI processes 94: Using 1 OpenMP thread per MPI process 94: 94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. 94: Consider using -pin on (and -pinoffset in case you run multiple jobs). 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: 94: Writing final coordinates. 94: 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. 94: Average load imbalance: 7.6%. 94: The balanceable part of the MD step is 48%, load imbalance is computed from this. 94: Part of the total run time spent waiting due to load imbalance: 3.7%. 94: 94: 94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) 94: Time: 0.014 0.007 198.5 94: (ns/day) (hour/ns) 94: Performance: 108.296 0.222 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (11 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of 94: your simulation. 94: 94: 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the 94: error significantly. 94: 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: There were 4 NOTEs 94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: 94: Using 2 MPI processes 94: Using 1 OpenMP thread per MPI process 94: 94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. 94: Consider using -pin on (and -pinoffset in case you run multiple jobs). 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: 94: Writing final coordinates. 94: 94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) 94: Time: 0.014 0.007 198.3 94: (ns/day) (hour/ns) 94: Performance: 113.978 0.211 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (15 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of 94: your simulation. 94: 94: 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the 94: error significantly. 94: 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: There were 4 NOTEs 94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: 94: Using 2 MPI processes 94: Using 1 OpenMP thread per MPI process 94: 94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. 94: Consider using -pin on (and -pinoffset in case you run multiple jobs). 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: 94: Writing final coordinates. 94: 94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) 94: Time: 0.014 0.007 198.4 94: (ns/day) (hour/ns) 94: Performance: 109.805 0.219 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (15 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of 94: your simulation. 94: 94: 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the 94: error significantly. 94: 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: You are using a plain Coulomb cut-off, which might produc 94: This run will generate roughly 0 Mb of data 94: e artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: There were 4 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: 94: Using 2 MPI processes 94: Using 1 OpenMP thread per MPI process 94: 94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. 94: Consider using -pin on (and -pinoffset in case you run multiple jobs). 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: 94: Writing final coordinates. 94: 94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) 94: Time: 0.015 0.007 198.3 94: (ns/day) (hour/ns) 94: Performance: 106.225 0.226 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (15 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of 94: your simulation. 94: 94: 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the 94: error significantly. 94: 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: There were 4 NOTEs 94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: 94: Using 2 MPI processes 94: Using 1 OpenMP thread per MPI process 94: 94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. 94: Consider using -pin on (and -pinoffset in case you run multiple jobs). 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: 94: Writing final coordinates. 94: 94: NOTE: 48 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) 94: Time: 0.018 0.009 198.9 94: (ns/day) (hour/ns) 94: Performance: 84.587 0.284 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (17 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of 94: your simulation. 94: 94: 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the 94: error significantly. 94: 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: There were 4 NOTEs 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: 94: Using 2 MPI processes 94: Using 1 OpenMP thread per MPI process 94: 94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. 94: Consider using -pin on (and -pinoffset in case you run multiple jobs). 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: 94: Writing final coordinates. 94: 94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) 94: Time: 0.013 0.006 198.6 94: (ns/day) (hour/ns) 94: Performance: 120.009 0.200 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (14 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of 94: your simulation. 94: 94: 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the 94: error significantly. 94: 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: There were 4 NOTEs 94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: 94: Using 2 MPI processes 94: Using 1 OpenMP thread per MPI process 94: 94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. 94: Consider using -pin on (and -pinoffset in case you run multiple jobs). 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: 94: Writing final coordinates. 94: 94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) 94: Time: 0.013 0.007 198.6 94: (ns/day) (hour/ns) 94: Performance: 115.553 0.208 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (15 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of 94: your simulation. 94: 94: 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the 94: error significantly. 94: 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data 94: 94: There were 4 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: 94: Using 2 MPI processes 94: Using 1 OpenMP thread per MPI process 94: 94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. 94: Consider using -pin on (and -pinoffset in case you run multiple jobs). 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: 94: Writing final coordinates. 94: 94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) 94: Time: 0.012 0.006 198.5 94: (ns/day) (hour/ns) 94: Performance: 129.741 0.185 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (14 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/23 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/23 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/24 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/24 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/25 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/25 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/26 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/26 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of 94: your simulation. 94: 94: 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the 94: error significantly. 94: 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: There were 4 NOTEs 94: 94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: 94: Using 2 MPI processes 94: Using 1 OpenMP thread per MPI process 94: 94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. 94: Consider using -pin on (and -pinoffset in case you run multiple jobs). 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: 94: Writing final coordinates. 94: 94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) 94: Time: 0.013 0.007 198.6 94: (ns/day) (hour/ns) 94: Performance: 114.392 0.210 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (17 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of 94: your simulation. 94: 94: 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the 94: error significantly. 94: 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data 94: 94: There were 4 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: 94: Using 2 MPI processes 94: Using 1 OpenMP thread per MPI process 94: 94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. 94: Consider using -pin on (and -pinoffset in case you run multiple jobs). 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: 94: Writing final coordinates. 94: 94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) 94: Time: 0.015 0.008 198.8 94: (ns/day) (hour/ns) 94: Performance: 100.389 0.239 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (19 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of 94: your simulation. 94: 94: 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the 94: error significantly. 94: 94: 94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: There were 4 NOTEs 94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: 94: Using 2 MPI processes 94: Using 1 OpenMP thread per MPI process 94: 94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. 94: Consider using -pin on (and -pinoffset in case you run multiple jobs). 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: 94: Writing final coordinates. 94: 94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) 94: Time: 0.013 0.007 198.4 94: (ns/day) (hour/ns) 94: Performance: 118.144 0.203 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (17 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/32 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/32 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/33 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/33 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) 94: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (359 ms total) 94: 94: [----------] Global test environment tear-down 94: [==========] 37 tests from 2 test suites ran. (390 ms total) 94: [ PASSED ] 37 tests. 94/96 Test #94: MdrunVirtualSiteTests ........................ Passed 0.77 sec test 95 Start 95: EnsembleHistogramPotentialPlugin.ForceCalc 95: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/gmxapi_extension_histogram-test "--gtest_filter=EnsembleHistogramPotentialPlugin.ForceCalc" 95: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests 95: Test timeout computed to be: 1500 95: Running main() from ./src/external/googletest/googletest/src/gtest_main.cc 95: Note: Google Test filter = EnsembleHistogramPotentialPlugin.ForceCalc 95: [==========] Running 1 test from 1 test suite. 95: [----------] Global test environment set-up. 95: [----------] 1 test from EnsembleHistogramPotentialPlugin 95: [ RUN ] EnsembleHistogramPotentialPlugin.ForceCalc 95: [ OK ] EnsembleHistogramPotentialPlugin.ForceCalc (0 ms) 95: [----------] 1 test from EnsembleHistogramPotentialPlugin (0 ms total) 95: 95: [----------] Global test environment tear-down 95: [==========] 1 test from 1 test suite ran. (0 ms total) 95: [ PASSED ] 1 test. 95/96 Test #95: EnsembleHistogramPotentialPlugin.ForceCalc ... Passed 0.26 sec test 96 Start 96: EnsembleBoundingPotentialPlugin.ForceCalc 96: Test command: /build/reproducible-path/gromacs-2025.1/build/mpi/bin/gmxapi_extension_bounding-test "--gtest_filter=EnsembleBoundingPotentialPlugin.ForceCalc" 96: Working Directory: /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests 96: Test timeout computed to be: 1500 96: Running main() from ./src/external/googletest/googletest/src/gtest_main.cc 96: Note: Google Test filter = EnsembleBoundingPotentialPlugin.ForceCalc 96: [==========] Running 1 test from 1 test suite. 96: [----------] Global test environment set-up. 96: [----------] 1 test from EnsembleBoundingPotentialPlugin 96: [ RUN ] EnsembleBoundingPotentialPlugin.ForceCalc 96: [ OK ] EnsembleBoundingPotentialPlugin.ForceCalc (0 ms) 96: [----------] 1 test from EnsembleBoundingPotentialPlugin (0 ms total) 96: 96: [----------] Global test environment tear-down 96: [==========] 1 test from 1 test suite ran. (0 ms total) 96: [ PASSED ] 1 test. 96/96 Test #96: EnsembleBoundingPotentialPlugin.ForceCalc .... Passed 0.26 sec 100% tests passed, 0 tests failed out of 96 Label Time Summary: GTest = 207.44 sec*proc (92 tests) IntegrationTest = 101.55 sec*proc (31 tests) MpiTest = 136.68 sec*proc (23 tests) QuickGpuTest = 35.65 sec*proc (23 tests) SlowGpuTest = 118.17 sec*proc (14 tests) SlowTest = 79.44 sec*proc (14 tests) UnitTest = 26.45 sec*proc (47 tests) Total Test time (real) = 120.50 sec touch build-mpi dh_testdir (mkdir -p build/documentation ; cd build/documentation; \ LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.1/build/documentation/lib cmake /build/reproducible-path/gromacs-2025.1 \ -DCMAKE_BUILD_TYPE=Debug -DGMX_OPENMP=OFF -DGMX_SIMD=None -DGMXAPI=ON \ -DGMX_PYTHON_PACKAGE=ON -DGMX_GPU=OFF -DCMAKE_VERBOSE_MAKEFILE=ON \ -DCMAKE_RULE_MESSAGES=OFF -DGMX_BUILD_MANUAL=ON -DGMX_BUILD_HELP=ON \ -DGMX_VERSION_STRING_OF_FORK="Debian-2025.1-1") -- The C compiler identification is GNU 14.2.0 -- The CXX compiler identification is GNU 14.2.0 -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/cc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/c++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found Python3: /usr/bin/python3 (found suitable version "3.13.2", minimum required is "3.9") found components: Interpreter Development Development.Module Development.Embed -- Performing Test CFLAGS_PRAGMA -- Performing Test CFLAGS_PRAGMA - Success -- Performing Test CFLAGS_WARN_NO_MISSING_FIELD_INITIALIZERS -- Performing Test CFLAGS_WARN_NO_MISSING_FIELD_INITIALIZERS - Success -- Performing Test CFLAGS_EXCESS_PREC -- Performing Test CFLAGS_EXCESS_PREC - Success -- Performing Test CFLAGS_COPT -- Performing Test CFLAGS_COPT - Success -- Performing Test CFLAGS_NOINLINE -- Performing Test CFLAGS_NOINLINE - Success -- Performing Test CXXFLAGS_PRAGMA -- Performing Test CXXFLAGS_PRAGMA - Success -- Performing Test CXXFLAGS_WARN_NO_MISSING_FIELD_INITIALIZERS -- Performing Test CXXFLAGS_WARN_NO_MISSING_FIELD_INITIALIZERS - Success -- Performing Test CXXFLAGS_EXCESS_PREC -- Performing Test CXXFLAGS_EXCESS_PREC - Success -- Performing Test CXXFLAGS_COPT -- Performing Test CXXFLAGS_COPT - Success -- Performing Test CXXFLAGS_NOINLINE -- Performing Test CXXFLAGS_NOINLINE - Success -- Looking for include file unistd.h -- Looking for include file unistd.h - found -- Looking for include file pwd.h -- Looking for include file pwd.h - found -- Looking for include file dirent.h -- Looking for include file dirent.h - found -- Looking for include file time.h -- Looking for include file time.h - found -- Looking for include file sys/time.h -- Looking for include file sys/time.h - found -- Looking for include file io.h -- Looking for include file io.h - not found -- Looking for include file sched.h -- Looking for include file sched.h - found -- Looking for include file xmmintrin.h -- Looking for include file xmmintrin.h - found -- Looking for gettimeofday -- Looking for gettimeofday - found -- Looking for sysconf -- Looking for sysconf - found -- Looking for nice -- Looking for nice - found -- Looking for fsync -- Looking for fsync - found -- Looking for _fileno -- Looking for _fileno - not found -- Looking for fileno -- Looking for fileno - found -- Looking for _commit -- Looking for _commit - not found -- Looking for sigaction -- Looking for sigaction - found -- Performing Test HAVE_BUILTIN_CLZ -- Performing Test HAVE_BUILTIN_CLZ - Success -- Performing Test HAVE_BUILTIN_CLZLL -- Performing Test HAVE_BUILTIN_CLZLL - Success -- Looking for clock_gettime in rt -- Looking for clock_gettime in rt - found -- Looking for feenableexcept in m -- Looking for feenableexcept in m - found -- Looking for fedisableexcept in m -- Looking for fedisableexcept in m - found -- Checking for sched.h GNU affinity API -- Performing Test sched_affinity_compile -- Performing Test sched_affinity_compile - Success -- Looking for include file mm_malloc.h -- Looking for include file mm_malloc.h - found -- Looking for include file malloc.h -- Looking for include file malloc.h - found -- Checking for _mm_malloc() -- Checking for _mm_malloc() - supported -- Looking for posix_memalign -- Looking for posix_memalign - found -- Looking for memalign -- Looking for memalign - not found -- GROMACS is being built without library MPI support (-DGMX_MPI=no). However MPI is potentially useful for the gmxapi Python API, so we will search for MPI anyway. If this causes problems, disable the check with -DCMAKE_DISABLE_FIND_PACKAGE_MPI=on. -- Found MPI_CXX: /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so (found version "3.1") -- Found MPI: TRUE (found version "3.1") found components: CXX -- Performing Test HAS_WARNING_NO_OLD_STYLE_CAST -- Performing Test HAS_WARNING_NO_OLD_STYLE_CAST - Success -- Performing Test HAS_WARNING_NO_CAST_QUAL -- Performing Test HAS_WARNING_NO_CAST_QUAL - Success -- Performing Test HAS_WARNING_NO_SUGGEST_OVERRIDE -- Performing Test HAS_WARNING_NO_SUGGEST_OVERRIDE - Success -- Performing Test HAS_WARNING_NO_SUGGEST_DESTRUCTOR_OVERRIDE -- Performing Test HAS_WARNING_NO_SUGGEST_DESTRUCTOR_OVERRIDE - Success -- Performing Test HAS_WARNING_NO_ZERO_AS_NULL_POINTER_CONSTANT -- Performing Test HAS_WARNING_NO_ZERO_AS_NULL_POINTER_CONSTANT - Success -- Torch not found. Neural network potential support will be disabled. -- Using default binary suffix: "" -- Using default library suffix: "" -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Looking for C++ include pthread.h -- Looking for C++ include pthread.h - found -- Performing Test TEST_ATOMICS -- Performing Test TEST_ATOMICS - Success -- Atomic operations found -- Performing Test PTHREAD_SETAFFINITY -- Performing Test PTHREAD_SETAFFINITY - Success -- SIMD instructions disabled -- Performing Test _callconv___vectorcall -- Performing Test _callconv___vectorcall - Failed -- Performing Test _callconv___regcall -- Performing Test _callconv___regcall - Failed -- Performing Test _callconv_ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported -- Detected build CPU vendor - Intel -- Detected build CPU brand - Intel Core Processor (Haswell) -- Detected build CPU family - 6 -- Detected build CPU model - 60 -- Detected build CPU stepping - 1 -- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello -- Checking for fseeko/ftello - present -- Checking for SIGUSR1 -- Checking for SIGUSR1 - found -- Checking for pipe support -- Checking for system XDR support -- Checking for system XDR support - not present -- Checking for module 'fftw3f' -- Found fftw3f, version 3.3.10 -- Looking for fftwf_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Looking for fftwf_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Looking for fftwf_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Looking for fftwf_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so - not found -- Looking for fftwf_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so - not found -- Looking for fftwf_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Using external FFT library - FFTW3 -- Looking for sgemm_ -- Looking for sgemm_ - not found -- Looking for sgemm_ -- Looking for sgemm_ - found -- Found BLAS: /usr/lib/x86_64-linux-gnu/libblas.so -- Looking for cheev_ -- Looking for cheev_ - not found -- Looking for cheev_ -- Looking for cheev_ - found -- Found LAPACK: /usr/lib/x86_64-linux-gnu/liblapack.so;/usr/lib/x86_64-linux-gnu/libblas.so -- Performing Test HAS_WARNING_EVERYTHING -- Performing Test HAS_WARNING_EVERYTHING - Failed -- Found Python: /usr/bin/python3 (found version "3.13.2") found components: Interpreter -- Performing Test HAVE_NO_DEPRECATED_COPY -- Performing Test HAVE_NO_DEPRECATED_COPY - Success -- Performing Test HAVE_NO_DEBUG_DISABLES_OPTIMIZATION -- Performing Test HAVE_NO_DEBUG_DISABLES_OPTIMIZATION - Success -- Looking for dlopen -- Looking for dlopen - found -- Performing Test HAS_NO_STRINGOP_TRUNCATION -- Performing Test HAS_NO_STRINGOP_TRUNCATION - Success -- Performing Test HAS_WARNING_NO_CAST_FUNCTION_TYPE_STRICT -- Performing Test HAS_WARNING_NO_CAST_FUNCTION_TYPE_STRICT - Success -- Performing Test HAS_NO_UNUSED -- Performing Test HAS_NO_UNUSED - Success -- Performing Test HAS_NO_UNUSED_PARAMETER -- Performing Test HAS_NO_UNUSED_PARAMETER - Success -- Performing Test HAS_NO_MISSING_DECLARATIONS -- Performing Test HAS_NO_MISSING_DECLARATIONS - Success -- Performing Test HAS_NO_NULL_CONVERSIONS -- Performing Test HAS_NO_NULL_CONVERSIONS - Success -- Looking for inttypes.h -- Looking for inttypes.h - found -- Performing Test HAS_WARNING_NO_DEPRECATED_NON_PROTOTYPE -- Performing Test HAS_WARNING_NO_DEPRECATED_NON_PROTOTYPE - Success -- Performing Test COMPILER_HAS_HIDDEN_VISIBILITY -- Performing Test COMPILER_HAS_HIDDEN_VISIBILITY - Success -- Performing Test COMPILER_HAS_HIDDEN_INLINE_VISIBILITY -- Performing Test COMPILER_HAS_HIDDEN_INLINE_VISIBILITY - Success -- Performing Test COMPILER_HAS_DEPRECATED_ATTR -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Performing Test HAS_FLTO -- Performing Test HAS_FLTO - Success -- Configuring Python package for gmxapi version 0.4.0 -- Using /build/reproducible-path/gromacs-2025.1/build/documentation/bin/gmx from build tree. -- Found pybind11: /usr/include (found version "2.13.6") -- Found Python interpreter: /usr/bin/python3 -- Python site-packages directory is /usr/lib/python./site-packages -- Found Doxygen: /usr/bin/doxygen (found version "1.9.8") found components: doxygen dot -- Performing Test HAVE_NO_IMPLICIT_INT_FLOAT_CONVERSION -- Performing Test HAVE_NO_IMPLICIT_INT_FLOAT_CONVERSION - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex -- Configuring done (27.3s) -- Generating done (1.0s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.1/build/documentation /usr/bin/make -j42 manual -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 manual make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles 67 /usr/bin/make -f CMakeFiles/Makefile2 docs/manual/CMakeFiles/manual.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/muparser /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parser.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwlzh.c make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/scanner.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwt.c /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/coder.c make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr.cpp /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/dict.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_array.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/sgangle.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/sgangle.png make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib/adler32.c make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/lmfit/lmmin.cpp /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/errhandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/fixpoint.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_float.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/decomp.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/plots/decomp.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/compress.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/compress.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/compress.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib/compress.c /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/huffman.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/dih.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/plots/dih.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/crc32.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/crc32.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/crc32.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib/crc32.c make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParser.cpp.o -MF CMakeFiles/muparser.dir/src/muParser.cpp.o.d -o CMakeFiles/muparser.dir/src/muParser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/muparser/src/muParser.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/tmpi_malloc.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/eigensolver.cpp /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvar.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_stdio.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractoption.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/drift-all.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/plots/drift-all.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/huffmem.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/deflate.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/deflate.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/deflate.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib/deflate.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserBase.cpp.o -MF CMakeFiles/muparser.dir/src/muParserBase.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserBase.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/muparser/src/muParserBase.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/atomic.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/energyterm.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvar_neuralnetworkcompute.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractsection.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/lz77.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/lock.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inffast.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inffast.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inffast.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib/inffast.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/f-angle.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/plots/f-angle.png make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/gmx.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/basicoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/gmx_arpack.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/mdrun.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 0%] Built target release-version-info cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/legacymodules.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvaratoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/behaviorcollection.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abf.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoption.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoptionmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/options.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsassigner.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsection.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsvisitor.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/timeunitmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/matrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/sparsematrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/pthreads.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/treesupport.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abmd.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_alb.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/f-bond.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/plots/f-bond.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram_reweight_amd.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" [ 0%] Built target internal_rpc_xdr cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_meta.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/sgangle.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/sgangle.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/docs/conf.cmakein.py -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/conf.py -D CMAKE_MINIMUM_REQUIRED_VERSION=3.28 -D EXPECTED_DOXYGEN_VERSION=1.8.5 -D EXPECTED_SPHINX_VERSION=4.0.0 -D GMX_ADMIN_DIR=/build/reproducible-path/gromacs-2025.1/admin -D GMX_CLANG_MINIMUM_REQUIRED_VERSION=14 -D GMX_GCC_MINIMUM_REQUIRED_VERSION=11 -D GMX_LMFIT_REQUIRED_VERSION=7.0 -D "GMX_MANUAL_DOI_STRING=This is not a release build of GROMACS, so please reference one of the GROMACS papers and the base release of the manual." -D GMX_TNG_MINIMUM_REQUIRED_VERSION=1.7.10 -D "GMX_SOURCE_DOI_STRING=This is not a release build of GROMACS. Please reference one of the GROMACS papers, as well as the base release that this version is built from. Also, please state what modifcations have been performed or where the version was sourced from." -D GMXAPI_PYTHON_STAGING_DIR=/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/gmxapi_staging -D IMAGE_CONVERT_STRING=gmx_image_convert_possible -D REGRESSIONTEST_VERSION=2025.1 -D GMX_CUDA_MINIMUM_REQUIRED_COMPUTE_CAPABILITY=5.0 -D GMX_CUDA_MINIMUM_REQUIRED_VERSION=12.1 -D REQUIRED_OPENCL_MIN_VERSION= -D REGRESSIONTEST_MD5SUM_STRING=unknown -D RELENG_PATH= -D SOURCE_MD5SUM=unknown -D SPHINX_EXTENSION_PATH=/build/reproducible-path/gromacs-2025.1/docs -D "GMX_CURRENT_CONTRIBUTORS_STRING=Mark Abraham, Andrey Alekseenko, Brian Andrews, Vladimir Basov, Paul Bauer, Hugh Bird, Eliane Briand, Ania Brown, Mahesh Doijade, Giacomo Fiorin, Stefan Fleischmann, Sergey Gorelov, Gilles Gouaillardet, Alan Gray, M. Eric Irrgang, Farzaneh Jalalypour, Petter Johansson, Carsten Kutzner, Grzegorz Łazarski, Justin A. Lemkul, Magnus Lundborg, Pascal Merz, Vedran Miletić, Dmitry Morozov, Lukas Müllender, Julien Nabet, Szilárd Páll, Andrea Pasquadibisceglie, Michele Pellegrino, Nicola Piasentin, Daniele Rapetti, Muhammad Umair Sadiq, Hubert Santuz, Roland Schulz, Michael Shirts, Tatiana Shugaeva, Alexey Shvetsov, Philip Turner, Alessandra Villa, Sebastian Wingbermühle" -D "GMX_PREVIOUS_CONTRIBUTORS_STRING=Emile Apol, Rossen Apostolov, James Barnett, Herman J.C. Berendsen, Cathrine Bergh, Par Bjelkmar, Christian Blau, Viacheslav Bolnykh, Kevin Boyd, Aldert van Buuren, Carlo Camilloni, Rudi van Drunen, Anton Feenstra, Oliver Fleetwood, Vytas Gapsys, Gaurav Garg, Gerrit Groenhof, Bert de Groot, Anca Hamuraru, Vincent Hindriksen, Victor Holanda, Aleksei Iupinov, Joe Jordan, Christoph Junghans, Prashanth Kanduri, Dimitrios Karkoulis, Peter Kasson, Sebastian Kehl, Sebastian Keller, Jiri Kraus, Per Larsson, Viveca Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Alfons Sijbers, Balint Soproni, David van der Spoel, Peter Tieleman, Carsten Uphoff, Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten Wolf, Artem Zhmurov" -D "GMX_CURRENT_PROJECT_LEADERS_STRING=Berk Hess, Erik Lindahl" -P /build/reproducible-path/gromacs-2025.1/cmake/gmxConfigureVersionInfo.cmake cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_opes.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/conf.py cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_restraint.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/fp-highres.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/plots/fp-highres.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/merge_sort.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/index.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/index.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/texindex.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/texindex.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/download.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/download.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/mtf.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/links.dat /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/links.dat cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/api/gmxlibs.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/api/gmxlibs.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/int-mat.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/plots/int-mat.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/api/index.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/api/index.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/alltoall.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/build-system.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/build-system.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/change-management.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/change-management.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/p2p_protocol.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/commitstyle.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/commitstyle.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/documentation-generation.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/documentation-generation.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/rle.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/contribute.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/contribute.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/mdpar.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/plots/mdpar.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/doxygen.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/doxygen.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o -MF CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/muparser/src/muParserBytecode.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/nonbonded_bench.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserCallback.cpp.o -MF CMakeFiles/muparser.dir/src/muParserCallback.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserCallback.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/muparser/src/muParserCallback.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/error-handling.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/error-handling.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/formatting.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/formatting.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/tng_compress.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/gitlab-ci.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/gitlab-ci.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserDLL.cpp.o -MF CMakeFiles/muparser.dir/src/muParserDLL.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserDLL.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/muparser/src/muParserDLL.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/gmxtree.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/gmxtree.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib/inflate.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/includestyle.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/includestyle.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/parsort.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/plots/parsort.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/index.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/index.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/ring.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/plots/ring.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/infrastructure.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/infrastructure.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/barrier.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/known-issues.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/known-issues.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/p2p_send_recv.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/language-features.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/language-features.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/vals16.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/naming.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/naming.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/overview.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/overview.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/physical_validation.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/physical_validation.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/shiftf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/plots/shiftf.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/dd-cells.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/dd-cells.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/redmine-states.png /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/redmine-states.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/relocatable-binaries.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/relocatable-binaries.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserError.cpp.o -MF CMakeFiles/muparser.dir/src/muParserError.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserError.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/muparser/src/muParserError.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserInt.cpp.o -MF CMakeFiles/muparser.dir/src/muParserInt.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserInt.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/muparser/src/muParserInt.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/reportstyle.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/reportstyle.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/style.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/style.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/bcast.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/testutils.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/testutils.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/dd-tric.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/dd-tric.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/tools.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/tools.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/code-formatting.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/dev-manual/code-formatting.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/fragments/doxygen-links.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/fragments/doxygen-links.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -MF CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/muparser/src/muParserTokenReader.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/how-to/index.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/how-to/index.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/p2p_wait.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/how-to/beginners.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/how-to/beginners.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/how-to/topology.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/how-to/topology.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/how-to/special.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/how-to/special.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/collective.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/how-to/visualize.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/how-to/visualize.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/profile.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/flowchart.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/flowchart.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_alchlambda.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/install-guide/index.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/install-guide/index.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/install-guide/exotic.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/install-guide/exotic.rst [ 0%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/free1.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/free1.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/GMX_logos/gmx_logo_blue.svg /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/GMX_logos/gmx_logo_blue.svg cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/free2.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/free2.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/index.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/index.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/leapfrog.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/leapfrog.png make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2025/2025.1.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2025/2025.1.rst [ 0%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2025/major/highlights.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2025/major/highlights.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_angles.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2025/major/features.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2025/major/features.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/comm.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2025/major/performance.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2025/major/performance.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/lincs.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/lincs.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_apath.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2025/major/tools.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2025/major/tools.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/warnmalloc.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/widemuldiv.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/reduce.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2025/major/bugs-fixed.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2025/major/bugs-fixed.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/xtc2.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inftrees.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inftrees.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inftrees.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib/inftrees.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2025/major/removed-functionality.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2025/major/removed-functionality.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2025/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2025/major/deprecated-functionality.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/event.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2025/major/portability.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2025/major/portability.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2025/major/miscellaneous.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2025/major/miscellaneous.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/trees.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/trees.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/trees.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib/trees.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_combination.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2025/major/api.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2025/major/api.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2024/2024.1.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2024/2024.1.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2024/2024.2.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2024/2024.2.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/uncompr.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/uncompr.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/uncompr.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib/uncompr.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/zutil.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/zutil.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/zutil.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib/zutil.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_distances.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2024/2024.3.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2024/2024.3.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2024/2024.4.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2024/2024.4.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/reduce_fast.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2024/2024.5.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2024/2024.5.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2024/2024.6.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2024/2024.6.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_gpath.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2024/major/highlights.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2024/major/highlights.rst make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_protein.cpp [ 0%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_rotations.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2024/major/features.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2024/major/features.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2024/major/performance.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2024/major/performance.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/gather.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2024/major/tools.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2024/major/tools.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2024/major/bugs-fixed.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2024/major/bugs-fixed.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2024/major/removed-functionality.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2024/major/removed-functionality.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_torchann.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2024/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2024/major/deprecated-functionality.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2024/major/portability.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2024/major/portability.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2024/major/miscellaneous.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2024/major/miscellaneous.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2024/major/api.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2024/major/api.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_volmaps.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2023/2023.1.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2023/2023.1.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2023/2023.2.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2023/2023.2.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2023/2023.3.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2023/2023.3.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2023/2023.4.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2023/2023.4.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2023/2023.5.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2023/2023.5.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2023/2023.6.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2023/2023.6.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2023/major/highlights.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2023/major/highlights.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2023/major/features.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2023/major/features.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2023/major/performance.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2023/major/performance.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2023/major/tools.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2023/major/tools.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2023/major/bugs-fixed.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2023/major/bugs-fixed.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2023/major/removed-functionality.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2023/major/removed-functionality.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2023/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2023/major/deprecated-functionality.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2023/major/portability.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2023/major/portability.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2023/major/miscellaneous.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2023/major/miscellaneous.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2023/major/api.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2023/major/api.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2022/2022.1.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2022/2022.1.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2022/2022.2.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2022/2022.2.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2022/2022.3.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2022/2022.3.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/xtc3.c make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/scatter.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2022/2022.4.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2022/2022.4.rst [ 1%] Built target tng_io_zlib cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2022/2022.5.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2022/2022.5.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/group.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2022/2022.6.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2022/2022.6.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2022/major/highlights.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2022/major/highlights.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/tmpi_init.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2022/major/features.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2022/major/features.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/topology.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2022/major/performance.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2022/major/performance.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/list.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2022/major/tools.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2022/major/tools.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2022/major/bugs-fixed.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2022/major/bugs-fixed.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2022/major/removed-functionality.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2022/major/removed-functionality.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2022/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2022/major/deprecated-functionality.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2022/major/portability.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2022/major/portability.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2022/major/miscellaneous.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2022/major/miscellaneous.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2022/major/api.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2022/major/api.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2021/2021.7.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2021/2021.7.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2021/2021.6.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2021/2021.6.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2021/2021.5.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2021/2021.5.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2021/2021.4.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2021/2021.4.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/tng_io.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvardeps.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/maxwell.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/maxwell.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2021/2021.3.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2021/2021.3.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2021/2021.2.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2021/2021.2.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2021/2021.1.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2021/2021.1.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/md5.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2021/major/highlights.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2021/major/highlights.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/type.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2021/major/features.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2021/major/features.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2021/major/performance.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2021/major/performance.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2021/major/tools.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2021/major/tools.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvargrid.cpp [ 1%] Built target linearalgebra cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarparams.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/mpmd-pme.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/mpmd-pme.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2021/major/bugs-fixed.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2021/major/bugs-fixed.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2021/major/removed-functionality.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2021/major/removed-functionality.rst make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarparse.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2021/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2021/major/deprecated-functionality.rst [ 1%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2021/major/portability.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2021/major/portability.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/nstric.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/nstric.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2021/major/miscellaneous.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2021/major/miscellaneous.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2020/2020.1.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2020/2020.1.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/scan.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2020/2020.2.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2020/2020.2.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2020/2020.3.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2020/2020.3.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_io.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2020/2020.4.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2020/2020.4.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2020/2020.5.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2020/2020.5.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2020/2020.6.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2020/2020.6.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/numa_malloc.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2020/2020.7.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2020/2020.7.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/par-lincs2.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/par-lincs2.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2020/major/highlights.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2020/major/highlights.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2020/major/features.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2020/major/features.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_replicas.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2020/major/performance.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2020/major/performance.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/pbctric.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/pbctric.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2020/major/tools.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2020/major/tools.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2020/major/bugs-fixed.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2020/major/bugs-fixed.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2020/major/removed-functionality.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2020/major/removed-functionality.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/once.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_system.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2020/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2020/major/deprecated-functionality.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_tcl.cpp [ 1%] Built target scanner cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2020/major/portability.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2020/major/portability.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/rhododec.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/rhododec.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_volmaps.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2020/major/miscellaneous.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2020/major/miscellaneous.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/truncoct.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/truncoct.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2019/2019.6.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2019/2019.6.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvars_memstream.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2019/2019.5.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2019/2019.5.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2019/2019.4.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2019/2019.4.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/verlet-drift.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/verlet-drift.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2019/2019.3.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2019/2019.3.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2019/2019.2.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2019/2019.2.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript_commands.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2019/2019.1.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2019/2019.1.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/angle.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/angle.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2019/major/highlights.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2019/major/highlights.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2019/major/features.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2019/major/features.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/bstretch.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/bstretch.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2019/major/performance.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2019/major/performance.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2019/major/tools.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2019/major/tools.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2019/major/bugs-fixed.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2019/major/bugs-fixed.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2019/major/removed-functionality.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2019/major/removed-functionality.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/chain.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/chain.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/dummies.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/dummies.png make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2019/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2019/major/deprecated-functionality.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-bham.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-bham.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2019/major/portability.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2019/major/portability.rst [ 2%] Built target thread_mpi cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript_commands_bias.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2019/major/miscellaneous.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2019/major/miscellaneous.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/fbposres.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/fbposres.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2018/2018.7.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2018/2018.7.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2018/2018.6.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2018/2018.6.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2018/2018.5.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2018/2018.5.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2018/2018.4.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2018/2018.4.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-dih.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-dih.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2018/2018.3.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2018/2018.3.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2018/2018.2.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2018/2018.2.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript_commands_colvar.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-dr.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-dr.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2018/2018.1.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2018/2018.1.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/fig-02.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/fig-02.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvartypes.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2018/major/highlights.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2018/major/highlights.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2018/major/features.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2018/major/features.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2018/major/performance.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2018/major/performance.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2018/major/tools.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2018/major/tools.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/fig-04.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/fig-04.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2018/major/bugs-fixed.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2018/major/bugs-fixed.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2018/major/removed-features.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2018/major/removed-features.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/nr_jacobi.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2018/major/portability.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2018/major/portability.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2018/major/miscellaneous.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2018/major/miscellaneous.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2016/2016.5.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2016/2016.5.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2016/2016.4.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2016/2016.4.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2016/2016.3.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2016/2016.3.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2016/2016.2.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2016/2016.2.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2016/2016.1.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2016/2016.1.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2016/major/highlights.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2016/major/highlights.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2016/major/new-features.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2016/major/new-features.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2016/major/performance.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2016/major/performance.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2016/major/tools.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2016/major/tools.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2016/major/bugs-fixed.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2016/major/bugs-fixed.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-imps.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-imps.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-lj.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-lj.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2016/major/removed-features.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2016/major/removed-features.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2016/major/miscellaneous.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2016/major/miscellaneous.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-morse.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-morse.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/older/index.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/older/index.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-pr.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-pr.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-rbs.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-rbs.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/user-guide/cmdline.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/user-guide/cmdline.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/user-guide/deprecation-policy.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/user-guide/deprecation-policy.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/user-guide/environment-variables.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/user-guide/environment-variables.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/ring-imp.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/ring-imp.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/softcore.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/softcore.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/user-guide/faq.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/user-guide/faq.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/user-guide/floating-point.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/user-guide/floating-point.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/user-guide/flow.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/user-guide/flow.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/user-guide/force-fields.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/user-guide/force-fields.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/gapsys-sc.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/gapsys-sc.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/subst-im.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/subst-im.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/user-guide/getting-started.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/user-guide/getting-started.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/tetra-im.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/tetra-im.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/user-guide/index.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/user-guide/index.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/user-guide/known-issues.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/user-guide/known-issues.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/user-guide/managing-simulations.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/user-guide/managing-simulations.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/user-guide/mdp-options.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/user-guide/mdp-options.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/vcrf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/vcrf.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/vsite-4fdn.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/vsite-4fdn.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/user-guide/mdrun-features.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/user-guide/mdrun-features.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/user-guide/mdrun-performance.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/user-guide/mdrun-performance.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/user-guide/run-time-errors.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/user-guide/run-time-errors.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/user-guide/security.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/user-guide/security.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/user-guide/system-preparation.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/user-guide/system-preparation.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/awh-invN.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/awh-invN.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/awh-pmfs.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/awh-pmfs.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/awh-sampleweights.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/awh-sampleweights.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/awh-traj.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/awh-traj.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/user-guide/terminology.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/user-guide/terminology.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/gmxapi/index.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/gmxapi/index.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/compelsetup.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/compelsetup.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/dumaro.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/dumaro.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/gmxapi/userguide/install.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/gmxapi/userguide/install.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/gmxapi/userguide/usage.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/gmxapi/userguide/pythonreference.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/gmxapi/userguide/pythonreference.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/nblib/index.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/nblib/index.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/dumtypes.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/dumtypes.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/nblib/guide-to-writing-MD-programs.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/nblib/guide-to-writing-MD-programs.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/equipotential.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/equipotential.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/index.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/index.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/field.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/field.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/preface.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/preface.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/introduction.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/introduction.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/gaussians.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/gaussians.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/definitions.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/definitions.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/topologies/topologies.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/topologies/topologies.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/lambda-values.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/lambda-values.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/pulldirrel.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/pulldirrel.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/topologies/particle-type.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/topologies/particle-type.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/topologies/parameter-files.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/topologies/parameter-files.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/topologies/molecule-definition.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/topologies/molecule-definition.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/topologies/constraint-algorithm-section.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/topologies/constraint-algorithm-section.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/pull.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/pull.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/topologies/pdb2gmx-input-files.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/topologies/pdb2gmx-input-files.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/topologies/topology-file-formats.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/topologies/topology-file-formats.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/pullref.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/pullref.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/rotation.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/rotation.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/topologies/force-field-organization.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/topologies/force-field-organization.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/file-formats.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/file-formats.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/dih-def.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/dih-def.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/run-parameters.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/run-parameters.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/details.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/details.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/averages.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/averages.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/references.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/references.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/GMX_logos/gmx_falcon_blue.png /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/GMX_logos/gmx_falcon_blue.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/distm.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/distm.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/hbond-insert.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/hbond-insert.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/plotje.png /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/plotje.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/xvgr.png /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/xvgr.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/hbond.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/hbond.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/algorithms.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/algorithms.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/hpr-wheel.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/hpr-wheel.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/periodic-boundary-conditions.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/periodic-boundary-conditions.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/msdwater.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/msdwater.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/phipsi.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/phipsi.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/group-concept.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/group-concept.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/molecular-dynamics.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/molecular-dynamics.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/shell-molecular-dynamics.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/shell-molecular-dynamics.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/rama.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rama.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/constraint-algorithms.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/constraint-algorithms.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/simulated-annealing.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/simulated-annealing.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/rdfO-O.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdfO-O.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/stochastic-dynamics.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/stochastic-dynamics.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/brownian-dynamics.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/brownian-dynamics.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/rdf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdf.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/energy-minimization.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/energy-minimization.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/normal-mode-analysis.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/normal-mode-analysis.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/free-energy-calculations.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/free-energy-calculations.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/replica-exchange.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/replica-exchange.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/essential-dynamics.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/essential-dynamics.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/expanded-ensemble.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/expanded-ensemble.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/parallelization-domain-decomp.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/parallelization-domain-decomp.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/functions.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/functions.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/bonded-interactions.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/bonded-interactions.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/force-field.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/force-field.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/free-energy-interactions.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/free-energy-interactions.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/interaction-methods.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/interaction-methods.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/long-range-electrostatics.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/long-range-electrostatics.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/long-range-vdw.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/long-range-vdw.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/nonbonded-interactions.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/nonbonded-interactions.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/polarization.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/polarization.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/restraints.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/restraints.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/special.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/special.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/free-energy-implementation.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/free-energy-implementation.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/pulling.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/pulling.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/awh.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/awh.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/enforced-rotation.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/enforced-rotation.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/electric-fields.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/electric-fields.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/comp-electrophys.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/comp-electrophys.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/free-energy-pmf.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/free-energy-pmf.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/remove-fast-dgf.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/remove-fast-dgf.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/viscosity-calculation.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/viscosity-calculation.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/shearing.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/shearing.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/tabulated-interaction-functions.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/tabulated-interaction-functions.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/qmmm.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/qmmm.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/vmd-imd.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/vmd-imd.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/membrane-embedding.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/membrane-embedding.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/mimic-qmmm.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/mimic-qmmm.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/density-guided-simulation.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/density-guided-simulation.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/colvars.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/colvars.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plumed.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plumed.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/nnpot.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/nnpot.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/analysis.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/analysis.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/using-groups.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/using-groups.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/looking-at-trajectory.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/looking-at-trajectory.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/general-properties.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/general-properties.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/radial-distribution-function.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/radial-distribution-function.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/correlation-function.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/correlation-function.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/curve-fitting.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/curve-fitting.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/mean-square-displacement.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/mean-square-displacement.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/bond-angle-dihedral.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/bond-angle-dihedral.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/radius-of-gyration.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/radius-of-gyration.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/rmsd.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/rmsd.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/covariance-analysis.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/covariance-analysis.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/dihedral-pca.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/dihedral-pca.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/hydrogen-bonds.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/hydrogen-bonds.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/protein-related.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/protein-related.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/interface-related.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/interface-related.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/decomp.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/decomp.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/dih.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/dih.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/drift-all.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/drift-all.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/f-angle.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/f-angle.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/f-bond.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/f-bond.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/fp-highres.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/fp-highres.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/int-mat.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/int-mat.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/mdpar.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/mdpar.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/parsort.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/parsort.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/ring.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/ring.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/shiftf.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/shiftf.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/dd-cells.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/dd-cells.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/dd-tric.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/dd-tric.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/flowchart.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/flowchart.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/free1.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/free1.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/free2.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/free2.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/leapfrog.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/leapfrog.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/lincs.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/lincs.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/maxwell.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/maxwell.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/mpmd-pme.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/mpmd-pme.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/nstric.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/nstric.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/par-lincs2.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/par-lincs2.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/pbctric.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/pbctric.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/rhododec.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/rhododec.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/truncoct.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/truncoct.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/verlet-drift.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/verlet-drift.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/angle.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/angle.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/bstretch.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/bstretch.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/chain.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/chain.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/dummies.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/dummies.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-bham.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-bham.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/fbposres.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/fbposres.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-dih.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-dih.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-dr.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-dr.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/fig-02.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/fig-02.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/fig-04.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/fig-04.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-imps.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-imps.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-lj.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-lj.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-morse.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-morse.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-pr.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-pr.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-rbs.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-rbs.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/ring-imp.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/ring-imp.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/softcore.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/softcore.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/gapsys-sc.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/gapsys-sc.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/subst-im.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/subst-im.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/tetra-im.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/tetra-im.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/vcrf.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/vcrf.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/vsite-4fdn.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/vsite-4fdn.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/awh-invN.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-invN.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/awh-pmfs.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-pmfs.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/awh-sampleweights.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-sampleweights.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/awh-traj.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-traj.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/compelsetup.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/compelsetup.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/dumaro.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/dumaro.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/dumtypes.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/dumtypes.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/equipotential.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/equipotential.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/field.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/field.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/gaussians.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/gaussians.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/lambda-values.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/lambda-values.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/pulldirrel.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/pulldirrel.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/pull.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/pull.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/pullref.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/pullref.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/rotation.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/rotation.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/dih-def.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/dih-def.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/distm.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/distm.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/hbond-insert.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/hbond-insert.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/hbond.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/hbond.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/hpr-wheel.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/hpr-wheel.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/msdwater.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/msdwater.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/phipsi.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/phipsi.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/rama.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rama.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/rdfO-O.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdfO-O.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/rdf.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdf.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input-rst-timestamp.txt make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 28%] Built target sphinx-input-rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-image-conversion-timestamp.txt make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 34%] Built target sphinx-image-conversion cd /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_link_script CMakeFiles/muparser.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -Wl,--dependency-file=CMakeFiles/muparser.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libmuparser.so.2 -o ../../lib/libmuparser.so.2.3.4 CMakeFiles/muparser.dir/src/muParser.cpp.o CMakeFiles/muparser.dir/src/muParserBase.cpp.o CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o CMakeFiles/muparser.dir/src/muParserCallback.cpp.o CMakeFiles/muparser.dir/src/muParserDLL.cpp.o CMakeFiles/muparser.dir/src/muParserError.cpp.o CMakeFiles/muparser.dir/src/muParserInt.cpp.o CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -Wl,-rpath,"\$ORIGIN/../lib" cd /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_symlink_library ../../lib/libmuparser.so.2.3.4 ../../lib/libmuparser.so.2 ../../lib/libmuparser.so make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 35%] Built target muparser /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/output.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/transformationcoordinate.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 37%] Built target tng_io_obj make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 38%] Built target options make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 38%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidesimulationworkload.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/findallgputasks.cpp /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/reportgpuusage.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/resourcedivision.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/taskassignment.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/usergpuids.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/checkpointhelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -MF CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/compositesimulatorelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -MF CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o.d -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/computeglobalselement.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/constraintelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -MF CMakeFiles/modularsimulator.dir/domdechelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/domdechelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/energydata.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/expandedensembleelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/forceelement.cpp.o -MF CMakeFiles/modularsimulator.dir/forceelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/forceelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -MF CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o.d -o CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/modularsimulator.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/mttk.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/nosehooverchains.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -MF CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/pullelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -MF CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/referencetemperaturemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/signallers.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/simulatoralgorithm.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -MF CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o.d -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/statepropagatordata.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/topologyholder.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/trajectoryelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 41%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 41%] Built target taskassignment make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 43%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/baseversion-gen.cpp.cmakein -D VERSION_OUT=utility/baseversion-gen.cpp -D GMX_SOURCE_DOI= -D GMX_RELEASE_HASH= -D GMX_SOURCE_HASH= -P /build/reproducible-path/gromacs-2025.1/cmake/gmxConfigureVersionInfo.cmake cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cmake -E touch utility/baseversion-gen.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/alignedallocator.cpp.o -MF CMakeFiles/libgromacs.dir/utility/alignedallocator.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/alignedallocator.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/any.cpp.o -MF CMakeFiles/libgromacs.dir/utility/any.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/any.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/any.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/basenetwork.cpp.o -MF CMakeFiles/libgromacs.dir/utility/basenetwork.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/basenetwork.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/basenetwork.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/baseversion.cpp.o -MF CMakeFiles/libgromacs.dir/utility/baseversion.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/baseversion.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/baseversion.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/binaryinformation.cpp.o -MF CMakeFiles/libgromacs.dir/utility/binaryinformation.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/binaryinformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/binaryinformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/booltype.cpp.o -MF CMakeFiles/libgromacs.dir/utility/booltype.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/booltype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/booltype.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/compare.cpp.o -MF CMakeFiles/libgromacs.dir/utility/compare.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/compare.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/compare.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/coolstuff.cpp.o -MF CMakeFiles/libgromacs.dir/utility/coolstuff.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/coolstuff.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/coolstuff.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/cstringutil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/cstringutil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/cstringutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/datafilefinder.cpp.o -MF CMakeFiles/libgromacs.dir/utility/datafilefinder.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/datafilefinder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/datafilefinder.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o -MF CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/directoryenumerator.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -MF CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/errorcodes.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -MF CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/errorformat.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -MF CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/exceptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/fatalerror.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/fileredirector.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -MF CMakeFiles/libgromacs.dir/utility/filestream.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/filestream.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/futil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/futil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/futil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/futil.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/gmxassert.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/gmxomp.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/hip_version_information.cpp.o -MF CMakeFiles/libgromacs.dir/utility/hip_version_information.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/hip_version_information.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/hip_version_information.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/ikeyvaluetreeerror.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/init.cpp.o -MF CMakeFiles/libgromacs.dir/utility/init.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/init.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/inmemoryserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/int64_to_int.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/keyvaluetree.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/keyvaluetreemdpwriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/keyvaluetreeserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/keyvaluetreetransform.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/logger.cpp.o -MF CMakeFiles/libgromacs.dir/utility/logger.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/logger.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/logger.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -MF CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/loggerbuilder.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o -MF CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/message_string_collector.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/mpiinfo.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o -MF CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/niceheader.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/path.cpp.o -MF CMakeFiles/libgromacs.dir/utility/path.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/path.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/path.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/physicalnodecommunicator.cpp.o -MF CMakeFiles/libgromacs.dir/utility/physicalnodecommunicator.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/physicalnodecommunicator.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/pleasecite.cpp.o -MF CMakeFiles/libgromacs.dir/utility/pleasecite.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/pleasecite.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/pleasecite.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o -MF CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/programcontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/smalloc.cpp.o -MF CMakeFiles/libgromacs.dir/utility/smalloc.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/smalloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/smalloc.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o -MF CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/strconvert.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/strdb.cpp.o -MF CMakeFiles/libgromacs.dir/utility/strdb.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/strdb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/strdb.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/stringstream.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/stringutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/sycl_version_information.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/sysinfo.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textreader.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/textreader.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/textwriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -MF CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/txtdump.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/atomdata.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/atomdata.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/atomdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_setup.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_setup.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/benchmark/bench_setup.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_system.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_system.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_system.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/benchmark/bench_system.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/exclusionchecker.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/exclusionchecker.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/exclusionchecker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/exclusionchecker.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/freeenergydispatch.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/freeenergydispatch.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/freeenergydispatch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/freeenergydispatch.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/grid.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/grid.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/grid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/grid.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/gridset.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/gridset.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/gridset.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gridset.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernel_common.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernel_common.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernel_common.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernel_common.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kerneldispatch.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kerneldispatch.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kerneldispatch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kerneldispatch.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_gpu_ref.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_gpu_ref.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_gpu_ref.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_1x1.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_1x1.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_1x1.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_4x4.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_4x4.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_4x4.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_prune.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_prune.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_prune.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_prune.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/nbnxm.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/nbnxm.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/nbnxm_geometry.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/nbnxm_geometry.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm_geometry.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_geometry.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/nbnxm_setup.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/nbnxm_setup.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm_setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_setup.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlist.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlist.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlist_simd_kernel.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlist_simd_kernel.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlist_simd_kernel.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlist_tuning.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlist_tuning.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlist_tuning.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_tuning.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlistparams.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlistparams.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlistparams.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlistparams.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlistset.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlistset.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlistset.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlistset.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairlistwork.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairlistwork.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairlistwork.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlistwork.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/pairsearch.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/pairsearch.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/pairsearch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairsearch.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/prunekerneldispatch.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/prunekerneldispatch.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/prunekerneldispatch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/prunekerneldispatch.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/simd_energy_accumulator.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/simd_energy_accumulator.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/simd_energy_accumulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_energy_accumulator.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/simd_prune_kernel.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/simd_prune_kernel.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/simd_prune_kernel.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_prune_kernel.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinehelpcontext.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinehelpcontext.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinehelpcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinehelpcontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinehelpmodule.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinehelpmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinehelpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinehelpwriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlineinit.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlineinit.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlineinit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlineinit.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinemodule.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinemodule.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinemodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinemodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlinemodulemanager.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlinemodulemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlineoptionsmodule.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlineoptionsmodule.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlineoptionsmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlineoptionsmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlineparser.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlineparser.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlineparser.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlineprogramcontext.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/cmdlineprogramcontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/filenm.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/filenm.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/filenm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/filenm.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/pargs.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/pargs.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/pargs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/pargs.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/shellcompletions.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/shellcompletions.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/shellcompletions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/shellcompletions.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/commandline/viewit.cpp.o -MF CMakeFiles/libgromacs.dir/commandline/viewit.cpp.o.d -o CMakeFiles/libgromacs.dir/commandline/viewit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/viewit.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/atomdistribution.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/atomdistribution.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/atomdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/atomdistribution.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/box.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/box.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/box.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/box.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/cellsizes.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/cellsizes.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/cellsizes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/cellsizes.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/collect.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/collect.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/collect.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/collect.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/computemultibodycutoffs.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/computemultibodycutoffs.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/computemultibodycutoffs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/computemultibodycutoffs.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/distribute.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/distribute.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/distribute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/distribute.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/dlb.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/dlb.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/dlb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/dlb.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/dlbtiming.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/dlbtiming.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/dlbtiming.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/dlbtiming.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domainpaircomm.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domainpaircomm.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domainpaircomm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domainpaircomm.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_constraints.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_constraints.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_constraints.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_network.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_network.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_network.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_network.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_setup.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_setup.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_setup.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_specatomcomm.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_specatomcomm.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_specatomcomm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_specatomcomm.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_vsite.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_vsite.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_vsite.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_vsite.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/domdec_zones.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/domdec_zones.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/domdec_zones.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_zones.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/dump.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/dump.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/dump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/dump.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/ga2la.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/ga2la.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/ga2la.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/ga2la.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/gpuhaloexchange_impl.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/gpuhaloexchange_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/gpuhaloexchange_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/gpuhaloexchange_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/haloexchange.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/haloexchange.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/haloexchange.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/haloexchange.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/haloexchangesetup.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/haloexchangesetup.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/haloexchangesetup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/haloexchangesetup.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localatomset.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localatomset.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localatomset.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localatomset.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localatomsetdata.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localatomsetdata.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localatomsetdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localatomsetdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localatomsetmanager.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localatomsetmanager.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localatomsetmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localtopology.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localtopology.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localtopology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localtopology.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/localtopologychecker.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/localtopologychecker.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/localtopologychecker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localtopologychecker.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/makebondedlinks.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/makebondedlinks.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/makebondedlinks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/makebondedlinks.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/mdsetup.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/mdsetup.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/mdsetup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/mdsetup.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/nsgrid.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/nsgrid.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/nsgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/nsgrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/partition.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/partition.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/partition.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/partition.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/redistribute.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/redistribute.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/redistribute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/redistribute.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/reversetopology.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/reversetopology.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/reversetopology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/reversetopology.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/domdec/utility.cpp.o -MF CMakeFiles/libgromacs.dir/domdec/utility.cpp.o.d -o CMakeFiles/libgromacs.dir/domdec/utility.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/utility.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/3dtransforms.cpp.o -MF CMakeFiles/libgromacs.dir/math/3dtransforms.cpp.o.d -o CMakeFiles/libgromacs.dir/math/3dtransforms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/3dtransforms.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/coordinatetransformation.cpp.o -MF CMakeFiles/libgromacs.dir/math/coordinatetransformation.cpp.o.d -o CMakeFiles/libgromacs.dir/math/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/coordinatetransformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/densityfit.cpp.o -MF CMakeFiles/libgromacs.dir/math/densityfit.cpp.o.d -o CMakeFiles/libgromacs.dir/math/densityfit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/densityfit.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/densityfittingforce.cpp.o -MF CMakeFiles/libgromacs.dir/math/densityfittingforce.cpp.o.d -o CMakeFiles/libgromacs.dir/math/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/densityfittingforce.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/do_fit.cpp.o -MF CMakeFiles/libgromacs.dir/math/do_fit.cpp.o.d -o CMakeFiles/libgromacs.dir/math/do_fit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/do_fit.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/exponentialmovingaverage.cpp.o -MF CMakeFiles/libgromacs.dir/math/exponentialmovingaverage.cpp.o.d -o CMakeFiles/libgromacs.dir/math/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/exponentialmovingaverage.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/functions.cpp.o -MF CMakeFiles/libgromacs.dir/math/functions.cpp.o.d -o CMakeFiles/libgromacs.dir/math/functions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/functions.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/gausstransform.cpp.o -MF CMakeFiles/libgromacs.dir/math/gausstransform.cpp.o.d -o CMakeFiles/libgromacs.dir/math/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/gausstransform.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/invertmatrix.cpp.o -MF CMakeFiles/libgromacs.dir/math/invertmatrix.cpp.o.d -o CMakeFiles/libgromacs.dir/math/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/invertmatrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/matrix.cpp.o -MF CMakeFiles/libgromacs.dir/math/matrix.cpp.o.d -o CMakeFiles/libgromacs.dir/math/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/matrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/neldermead.cpp.o -MF CMakeFiles/libgromacs.dir/math/neldermead.cpp.o.d -o CMakeFiles/libgromacs.dir/math/neldermead.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/neldermead.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/nrjac.cpp.o -MF CMakeFiles/libgromacs.dir/math/nrjac.cpp.o.d -o CMakeFiles/libgromacs.dir/math/nrjac.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/nrjac.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/optimization.cpp.o -MF CMakeFiles/libgromacs.dir/math/optimization.cpp.o.d -o CMakeFiles/libgromacs.dir/math/optimization.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/optimization.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/utilities.cpp.o -MF CMakeFiles/libgromacs.dir/math/utilities.cpp.o.d -o CMakeFiles/libgromacs.dir/math/utilities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/utilities.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/veccompare.cpp.o -MF CMakeFiles/libgromacs.dir/math/veccompare.cpp.o.d -o CMakeFiles/libgromacs.dir/math/veccompare.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/veccompare.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/math/vecdump.cpp.o -MF CMakeFiles/libgromacs.dir/math/vecdump.cpp.o.d -o CMakeFiles/libgromacs.dir/math/vecdump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/vecdump.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/awh_history.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/awh_history.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/awh_history.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/awh_history.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/checkpointdata.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/checkpointdata.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/commrec.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/commrec.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/commrec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/commrec.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/df_history.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/df_history.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/df_history.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/df_history.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/energyhistory.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/energyhistory.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/energyhistory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/energyhistory.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/forcebuffers.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/forcebuffers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/forcebuffers.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/group.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/group.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/group.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/group.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/iforceprovider.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/iforceprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/iforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/iforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/inputrec.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/inputrec.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/inputrec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/inputrec.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/interaction_const.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/interaction_const.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/interaction_const.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/interaction_const.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/md_enums.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/md_enums.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/md_enums.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/md_enums.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/multipletimestepping.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/multipletimestepping.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/multipletimestepping.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/observableshistory.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/observableshistory.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/observableshistory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/observableshistory.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/observablesreducer.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/observablesreducer.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/observablesreducer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/observablesreducer.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/state.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/state.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/state.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/state.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/threaded_force_buffer.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/threaded_force_buffer.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/threaded_force_buffer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/threaded_force_buffer.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/helpformat.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/helpformat.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/helpformat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/helpformat.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/helpmanager.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/helpmanager.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/helpmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/helptopic.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/helptopic.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/helptopic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/helptopic.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/helpwritercontext.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/helpwritercontext.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/helpwritercontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/onlinehelp/rstparser.cpp.o -MF CMakeFiles/libgromacs.dir/onlinehelp/rstparser.cpp.o.d -o CMakeFiles/libgromacs.dir/onlinehelp/rstparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/rstparser.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/boxutilities.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/boxutilities.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/boxutilities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/boxutilities.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/com.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/com.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/com.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/com.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/mshift.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/mshift.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/mshift.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/pbc.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/pbc.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/pbc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbc.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/pbc_simd.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/pbc_simd.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/pbc_simd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbc_simd.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/pbcenums.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/pbcenums.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbcenums.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/pbcmethods.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/pbcmethods.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/pbcmethods.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbcmethods.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/pbcutil/rmpbc.cpp.o -MF CMakeFiles/libgromacs.dir/pbcutil/rmpbc.cpp.o.d -o CMakeFiles/libgromacs.dir/pbcutil/rmpbc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/rmpbc.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/random/seed.cpp.o -MF CMakeFiles/libgromacs.dir/random/seed.cpp.o.d -o CMakeFiles/libgromacs.dir/random/seed.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/seed.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/random/tabulatednormaldistribution.cpp.o -MF CMakeFiles/libgromacs.dir/random/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/libgromacs.dir/random/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tabulatednormaldistribution.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/restraint/manager.cpp.o -MF CMakeFiles/libgromacs.dir/restraint/manager.cpp.o.d -o CMakeFiles/libgromacs.dir/restraint/manager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/manager.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/restraint/restraintmdmodule.cpp.o -MF CMakeFiles/libgromacs.dir/restraint/restraintmdmodule.cpp.o.d -o CMakeFiles/libgromacs.dir/restraint/restraintmdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/restraintmdmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tables/cubicsplinetable.cpp.o -MF CMakeFiles/libgromacs.dir/tables/cubicsplinetable.cpp.o.d -o CMakeFiles/libgromacs.dir/tables/cubicsplinetable.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/cubicsplinetable.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tables/forcetable.cpp.o -MF CMakeFiles/libgromacs.dir/tables/forcetable.cpp.o.d -o CMakeFiles/libgromacs.dir/tables/forcetable.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/forcetable.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tables/quadraticsplinetable.cpp.o -MF CMakeFiles/libgromacs.dir/tables/quadraticsplinetable.cpp.o.d -o CMakeFiles/libgromacs.dir/tables/quadraticsplinetable.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/quadraticsplinetable.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tables/splineutil.cpp.o -MF CMakeFiles/libgromacs.dir/tables/splineutil.cpp.o.d -o CMakeFiles/libgromacs.dir/tables/splineutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/splineutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/timing/cyclecounter.cpp.o -MF CMakeFiles/libgromacs.dir/timing/cyclecounter.cpp.o.d -o CMakeFiles/libgromacs.dir/timing/cyclecounter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/cyclecounter.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/timing/wallcycle.cpp.o -MF CMakeFiles/libgromacs.dir/timing/wallcycle.cpp.o.d -o CMakeFiles/libgromacs.dir/timing/wallcycle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/wallcycle.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/timing/walltime_accounting.cpp.o -MF CMakeFiles/libgromacs.dir/timing/walltime_accounting.cpp.o.d -o CMakeFiles/libgromacs.dir/timing/walltime_accounting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/walltime_accounting.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/atomprop.cpp.o -MF CMakeFiles/libgromacs.dir/topology/atomprop.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/atomprop.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/atomprop.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/atoms.cpp.o -MF CMakeFiles/libgromacs.dir/topology/atoms.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/atoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/atoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/atomsbuilder.cpp.o -MF CMakeFiles/libgromacs.dir/topology/atomsbuilder.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/atomsbuilder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/atomsbuilder.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/block.cpp.o -MF CMakeFiles/libgromacs.dir/topology/block.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/block.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/block.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/exclusionblocks.cpp.o -MF CMakeFiles/libgromacs.dir/topology/exclusionblocks.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/exclusionblocks.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/forcefieldparameters.cpp.o -MF CMakeFiles/libgromacs.dir/topology/forcefieldparameters.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/forcefieldparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/forcefieldparameters.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/idef.cpp.o -MF CMakeFiles/libgromacs.dir/topology/idef.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/idef.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/idef.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/ifunc.cpp.o -MF CMakeFiles/libgromacs.dir/topology/ifunc.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/ifunc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/index.cpp.o -MF CMakeFiles/libgromacs.dir/topology/index.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/index.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/index.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/invblock.cpp.o -MF CMakeFiles/libgromacs.dir/topology/invblock.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/invblock.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/invblock.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/mtop_atomloops.cpp.o -MF CMakeFiles/libgromacs.dir/topology/mtop_atomloops.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/mtop_atomloops.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/mtop_atomloops.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/mtop_util.cpp.o -MF CMakeFiles/libgromacs.dir/topology/mtop_util.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/mtop_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/mtop_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/residuetypes.cpp.o -MF CMakeFiles/libgromacs.dir/topology/residuetypes.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/residuetypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/residuetypes.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/symtab.cpp.o -MF CMakeFiles/libgromacs.dir/topology/symtab.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/symtab.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/symtab.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/topology.cpp.o -MF CMakeFiles/libgromacs.dir/topology/topology.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/topology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/topology.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/topology/topsort.cpp.o -MF CMakeFiles/libgromacs.dir/topology/topsort.cpp.o.d -o CMakeFiles/libgromacs.dir/topology/topsort.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/topsort.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectory/energyframe.cpp.o -MF CMakeFiles/libgromacs.dir/trajectory/energyframe.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectory/energyframe.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectory/energyframe.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectory/trajectoryframe.cpp.o -MF CMakeFiles/libgromacs.dir/trajectory/trajectoryframe.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectory/trajectoryframe.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectory/trajectoryframe.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/swap/swapcoords.cpp.o -MF CMakeFiles/libgromacs.dir/swap/swapcoords.cpp.o.d -o CMakeFiles/libgromacs.dir/swap/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/swap/swapcoords.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/essentialdynamics/edsam.cpp.o -MF CMakeFiles/libgromacs.dir/essentialdynamics/edsam.cpp.o.d -o CMakeFiles/libgromacs.dir/essentialdynamics/edsam.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/essentialdynamics/edsam.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/imd/imd.cpp.o -MF CMakeFiles/libgromacs.dir/imd/imd.cpp.o.d -o CMakeFiles/libgromacs.dir/imd/imd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/imd/imd.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/imd/imdsocket.cpp.o -MF CMakeFiles/libgromacs.dir/imd/imdsocket.cpp.o.d -o CMakeFiles/libgromacs.dir/imd/imdsocket.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/imd/imdsocket.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mimic/communicator_stub.cpp.o -MF CMakeFiles/libgromacs.dir/mimic/communicator_stub.cpp.o.d -o CMakeFiles/libgromacs.dir/mimic/communicator_stub.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mimic/communicator_stub.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mimic/utilities.cpp.o -MF CMakeFiles/libgromacs.dir/mimic/utilities.cpp.o.d -o CMakeFiles/libgromacs.dir/mimic/utilities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mimic/utilities.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/anadih.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/anadih.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/anadih.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/anadih.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/angle_correction.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/angle_correction.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/angle_correction.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/angle_correction.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/binsearch.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/binsearch.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/binsearch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/binsearch.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/cluster_methods.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/cluster_methods.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/cluster_methods.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/cluster_methods.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/cmat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/cmat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/cmat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/cmat.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/dens_filter.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/dens_filter.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/dens_filter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/dens_filter.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/dlist.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/dlist.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/dlist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/dlist.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/eigio.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/eigio.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/eigio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/eigio.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/fitahx.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/fitahx.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/fitahx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/fitahx.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_anaeig.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_anaeig.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_anaeig.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_anaeig.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_analyze.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_analyze.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_analyze.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_analyze.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_angle.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_angle.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_angle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_angle.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_awh.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_awh.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_awh.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_awh.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_bar.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_bar.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_bar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_bar.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_bundle.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_bundle.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_bundle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_bundle.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_chi.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_chi.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_chi.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_cluster.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_cluster.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_cluster.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_cluster.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_clustsize.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_clustsize.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_clustsize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_clustsize.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_confrms.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_confrms.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_confrms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_confrms.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_covar.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_current.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_density.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_densmap.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_densorder.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_densorder.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_densorder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_densorder.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dielectric.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_dielectric.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_dielectric.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_dielectric.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dipoles.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_dipoles.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_dipoles.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_dipoles.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_disre.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_disre.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_disre.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_disre.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dos.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_dos.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_dos.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_dos.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dyecoupl.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_dyecoupl.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_dyecoupl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_dyecoupl.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_enemat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_enemat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_enemat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_enemat.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_energy.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_energy.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_energy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_energy.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_filter.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_filter.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_filter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_filter.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_gyrate.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_gyrate.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_gyrate.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_h2order.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_h2order.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_h2order.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_h2order.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_hbond.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_hbond.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_hbond.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_hbond.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_helix.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_helix.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_helix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_helix.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_helixorient.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_helixorient.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_helixorient.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_helixorient.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_hydorder.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_hydorder.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_hydorder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_hydorder.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_lie.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_lie.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_lie.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_lie.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_make_edi.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_make_edi.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_make_edi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_make_edi.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_mdmat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_mdmat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_mdmat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_mdmat.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_mindist.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_mindist.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_mindist.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmeig.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmeig.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmeig.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_nmeig.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmens.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmens.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmens.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_nmens.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmr.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmr.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_nmr.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmtraj.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmtraj.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmtraj.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_nmtraj.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_order.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_order.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_order.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_order.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_polystat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_polystat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_polystat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_polystat.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_potential.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_potential.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_potential.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_potential.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_principal.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_principal.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_principal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_principal.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rama.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rama.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rama.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rama.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rms.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rms.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rms.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rmsdist.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rmsdist.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rmsdist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rmsdist.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rmsf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rmsf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rmsf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rmsf.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rotacf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rotacf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rotacf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rotacf.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_rotmat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_rotmat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_rotmat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_rotmat.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_saltbr.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_saltbr.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_saltbr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_saltbr.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_sans.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_sans.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_sans.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_sans.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_saxs.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_saxs.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_saxs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_saxs.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_sham.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_sham.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_sham.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_sham.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_sigeps.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_sigeps.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_sigeps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_sigeps.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_sorient.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_sorient.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_sorient.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_sorient.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_spatial.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_spatial.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_spatial.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_spatial.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_spol.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_spol.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_spol.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_spol.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_tcaf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_tcaf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_tcaf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_tcaf.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_traj.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_traj.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_traj.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_trjorder.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_trjorder.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_trjorder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_trjorder.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_vanhove.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_vanhove.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_vanhove.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_vanhove.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_velacc.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_velacc.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_velacc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_velacc.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_wham.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_wham.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_wham.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_wheel.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_wheel.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_wheel.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wheel.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_xpm2ps.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_xpm2ps.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_xpm2ps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_xpm2ps.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/hxprops.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/hxprops.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/hxprops.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/hxprops.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/nrama.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/nrama.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/nrama.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/nrama.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/nsfactor.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/nsfactor.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/nsfactor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/nsfactor.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/powerspect.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/powerspect.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/powerspect.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/powerspect.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/pp2shift.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/pp2shift.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/pp2shift.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/pp2shift.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/princ.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/princ.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/princ.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/princ.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/sfactor.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/sfactor.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/sfactor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/sfactor.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/thermochemistry.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/thermochemistry.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/thermochemistry.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/thermochemistry.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/add_par.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/add_par.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/add_par.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/add_par.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/calch.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/calch.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/calch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/calch.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/convparm.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/convparm.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/convparm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/convparm.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/editconf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/editconf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/editconf.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/fflibutil.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/fflibutil.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/fflibutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/fflibutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gen_ad.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gen_ad.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gen_ad.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gen_ad.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gen_maxwell_velocities.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gen_maxwell_velocities.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gen_vsite.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gen_vsite.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gen_vsite.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gen_vsite.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/genconf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/genconf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/genconf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/genconf.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/genhydro.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/genhydro.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/genhydro.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/genhydro.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/genion.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/genion.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/genion.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/genion.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/genrestr.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/genrestr.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/genrestr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/genrestr.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gmxcpp.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gmxcpp.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gmxcpp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gmxcpp.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_atomtype.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_atomtype.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gpp_atomtype.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_bond_atomtype.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gpp_bond_atomtype.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_nextnb.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_nextnb.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/gpp_nextnb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/gpp_nextnb.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/grompp.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/grompp.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/grompp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/grompp.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/h_db.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/h_db.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/h_db.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/h_db.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/hackblock.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/hackblock.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/hackblock.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/hackblock.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/hizzie.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/hizzie.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/hizzie.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/hizzie.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/insert_molecules.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/insert_molecules.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/insert_molecules.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/makeexclusiondistances.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/makeexclusiondistances.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/makeexclusiondistances.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/makeexclusiondistances.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/massrepartitioning.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/massrepartitioning.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/massrepartitioning.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/nm2type.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/nm2type.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/nm2type.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/nm2type.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2gmx.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2gmx.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2top.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2top.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/pdb2top.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2top.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/pgutil.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/pgutil.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/pgutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pgutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/readir.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/readir.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/readir.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/readir.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/readpull.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/readpull.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/readpull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/readpull.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/readrot.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/readrot.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/readrot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/readrot.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/resall.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/resall.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/resall.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/resall.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/solvate.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/solvate.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/solvate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/solvate.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/specbond.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/specbond.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/specbond.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/specbond.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/ter_db.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/ter_db.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/ter_db.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/ter_db.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/tomorse.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/tomorse.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/tomorse.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tomorse.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/topdirs.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/topdirs.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/topdirs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/topdirs.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/topio.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/topio.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/topio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/topio.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/toppush.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/toppush.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/toppush.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/toppush.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/topshake.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/topshake.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/topshake.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/topshake.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/toputil.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/toputil.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/toputil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/toputil.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/vsite_parm.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/vsite_parm.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/vsite_parm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/vsite_parm.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/x2top.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/x2top.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/x2top.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/x2top.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxpreprocess/xlate.cpp.o -MF CMakeFiles/libgromacs.dir/gmxpreprocess/xlate.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxpreprocess/xlate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/xlate.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/autocorr.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/autocorr.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/autocorr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/autocorr.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/crosscorr.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/crosscorr.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/crosscorr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/crosscorr.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/expfit.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/expfit.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/expfit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/expfit.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/gmx_lmcurve.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/gmx_lmcurve.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/gmx_lmcurve.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/gmx_lmcurve.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/integrate.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/integrate.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/integrate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/integrate.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/manyautocorrelation.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/manyautocorrelation.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/manyautocorrelation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/manyautocorrelation.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/correlationfunctions/polynomials.cpp.o -MF CMakeFiles/libgromacs.dir/correlationfunctions/polynomials.cpp.o.d -o CMakeFiles/libgromacs.dir/correlationfunctions/polynomials.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/polynomials.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/statistics/statistics.cpp.o -MF CMakeFiles/libgromacs.dir/statistics/statistics.cpp.o.d -o CMakeFiles/libgromacs.dir/statistics/statistics.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/statistics/statistics.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/abstractdata.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/abstractdata.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/abstractdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/abstractdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/analysisdata.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/analysisdata.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/analysisdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/arraydata.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/arraydata.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/arraydata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/arraydata.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/dataframe.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/dataframe.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/dataframe.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/dataframe.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/datamodule.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/datamodule.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/datamodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/datamodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/datamodulemanager.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/datamodulemanager.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/datamodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/datamodulemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/dataproxy.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/dataproxy.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/dataproxy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/dataproxy.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/datastorage.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/datastorage.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/datastorage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/datastorage.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/average.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/average.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/average.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/average.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/displacement.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/displacement.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/displacement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/displacement.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/frameaverager.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/frameaverager.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/frameaverager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/frameaverager.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/histogram.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/histogram.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/histogram.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/lifetime.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/lifetime.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/lifetime.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/analysisdata/modules/plot.cpp.o -MF CMakeFiles/libgromacs.dir/analysisdata/modules/plot.cpp.o.d -o CMakeFiles/libgromacs.dir/analysisdata/modules/plot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/modules/plot.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/coordinatefile.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/coordinatefile.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/coordinatefile.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/coordinatefile.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/frameconverters/register.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/frameconverters/register.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/frameconverters/register.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/frameconverters/register.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadaptercontainer.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadaptercontainer.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadaptercontainer.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/outputselector.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/outputselector.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/outputselector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/outputselector.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setatoms.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setatoms.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setatoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setatoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setforces.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setforces.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setforces.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setforces.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setprecision.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setprecision.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setprecision.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setprecision.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setstarttime.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setstarttime.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setstarttime.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/settimestep.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/settimestep.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/settimestep.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/settimestep.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setvelocities.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setvelocities.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setvelocities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/outputadapters/setvelocities.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/coordinateio/requirements.cpp.o -MF CMakeFiles/libgromacs.dir/coordinateio/requirements.cpp.o.d -o CMakeFiles/libgromacs.dir/coordinateio/requirements.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/analysismodule.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/analysismodule.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/analysismodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/analysismodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/analysissettings.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/analysissettings.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/analysissettings.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/analysissettings.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/cmdlinerunner.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/cmdlinerunner.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/cmdlinerunner.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/angle.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/angle.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/angle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/angle.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/convert_trj.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/convert_trj.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/convert_trj.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/distance.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/distance.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/distance.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/distance.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/dssp.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/dssp.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/dssp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/dssp.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/extract_cluster.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/extract_cluster.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/extract_cluster.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/freevolume.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/freevolume.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/freevolume.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/freevolume.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/gyrate.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/gyrate.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/gyrate.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/hbond.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/hbond.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/hbond.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/hbond.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/isotope.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/isotope.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/isotope.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/isotope.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/msd.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/msd.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/msd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/msd.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/pairdist.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/pairdist.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/pairdist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/pairdist.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/rdf.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/rdf.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/rdf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/rdf.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/sasa.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/sasa.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/sasa.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/sasa.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-sans.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-sans.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-sans.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scattering-debye-sans.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-saxs.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-saxs.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye-saxs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scattering-debye-saxs.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering-debye.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scattering-debye.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scattering.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scattering.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scatteringfactors.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scatteringfactors.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/scatteringfactors.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scatteringfactors.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/select.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/select.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/select.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/select.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/surfacearea.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/surfacearea.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/surfacearea.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/surfacearea.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/trajectory.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/trajectory.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/trajectory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/trajectory.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/runnercommon.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/runnercommon.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/runnercommon.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/runnercommon.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/trajectoryanalysis/topologyinformation.cpp.o -MF CMakeFiles/libgromacs.dir/trajectoryanalysis/topologyinformation.cpp.o.d -o CMakeFiles/libgromacs.dir/trajectoryanalysis/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/topologyinformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/check.cpp.o -MF CMakeFiles/libgromacs.dir/tools/check.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/check.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/check.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/convert_tpr.cpp.o -MF CMakeFiles/libgromacs.dir/tools/convert_tpr.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/convert_tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/convert_tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/dump.cpp.o -MF CMakeFiles/libgromacs.dir/tools/dump.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/dump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/dump.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/eneconv.cpp.o -MF CMakeFiles/libgromacs.dir/tools/eneconv.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/eneconv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/eneconv.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/make_ndx.cpp.o -MF CMakeFiles/libgromacs.dir/tools/make_ndx.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/make_ndx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/make_ndx.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/mk_angndx.cpp.o -MF CMakeFiles/libgromacs.dir/tools/mk_angndx.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/mk_angndx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/mk_angndx.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/pme_error.cpp.o -MF CMakeFiles/libgromacs.dir/tools/pme_error.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/pme_error.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/pme_error.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/report_methods.cpp.o -MF CMakeFiles/libgromacs.dir/tools/report_methods.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/report_methods.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/report_methods.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/trjcat.cpp.o -MF CMakeFiles/libgromacs.dir/tools/trjcat.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/trjcat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/trjcat.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/trjconv.cpp.o -MF CMakeFiles/libgromacs.dir/tools/trjconv.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/trjconv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/trjconv.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/tools/tune_pme.cpp.o -MF CMakeFiles/libgromacs.dir/tools/tune_pme.cpp.o.d -o CMakeFiles/libgromacs.dir/tools/tune_pme.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tune_pme.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/conformation_utilities.cpp.o -MF CMakeFiles/libgromacs.dir/gmxlib/conformation_utilities.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxlib/conformation_utilities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/conformation_utilities.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/network.cpp.o -MF CMakeFiles/libgromacs.dir/gmxlib/network.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxlib/network.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/network.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nrnb.cpp.o -MF CMakeFiles/libgromacs.dir/gmxlib/nrnb.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxlib/nrnb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nrnb.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_free_energy.cpp.o -MF CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_free_energy.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/boxdeformation.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/boxdeformation.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/boxdeformation.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/broadcaststructs.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/broadcaststructs.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/broadcaststructs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/broadcaststructs.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/calc_verletbuf.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/calc_verletbuf.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/calc_verletbuf.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/calcmu.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/calcmu.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/calcmu.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/calcmu.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/calcvir.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/calcvir.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/calcvir.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/calcvir.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/checkpointhandler.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/checkpointhandler.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/checkpointhandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/checkpointhandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/compute_io.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/compute_io.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/compute_io.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/compute_io.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/constr.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/constr.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/constr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/constr.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/constraint_gpu_helpers.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/constraint_gpu_helpers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/constraint_gpu_helpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/constraint_gpu_helpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/constraintrange.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/constraintrange.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/constraintrange.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/constraintrange.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/coupling.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/coupling.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/coupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/coupling.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/dispersioncorrection.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/dispersioncorrection.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/dispersioncorrection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/dispersioncorrection.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/ebin.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/ebin.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/ebin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/ebin.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/enerdata_utils.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/enerdata_utils.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/enerdata_utils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/enerdata_utils.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/energydrifttracker.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/energydrifttracker.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energydrifttracker.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/energyoutput.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/energyoutput.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energyoutput.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/expanded.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/expanded.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/expanded.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/expanded.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/expanded_internal.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/expanded_internal.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/expanded_internal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/expanded_internal.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/force.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/force.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/force.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/force.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/forcerec.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/forcerec.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/forcerec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/forcerec.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/freeenergyparameters.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/freeenergyparameters.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/freeenergyparameters.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/gmx_omp_nthreads.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/gmx_omp_nthreads.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/gmx_omp_nthreads.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/gmx_omp_nthreads.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/gpuforcereduction_impl_stubs.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/gpuforcereduction_impl_stubs.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/gpuforcereduction_impl_stubs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/gpuforcereduction_impl_stubs.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/groupcoord.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/groupcoord.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/groupcoord.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/groupcoord.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/lincs.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/lincs.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/lincs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/lincs.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/md_support.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/md_support.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/md_support.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/md_support.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/mdatoms.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/mdatoms.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/mdatoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/mdatoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/mdebin_bar.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/mdebin_bar.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/mdebin_bar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/mdebin_bar.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/mdgraph_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/mdgraph_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/mdgraph_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/mdgraph_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/mdoutf.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/mdoutf.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/mdoutf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/mdoutf.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/membed.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/membed.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/membed.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/membed.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/perf_est.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/perf_est.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/perf_est.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/perf_est.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/rbin.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/rbin.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/rbin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/rbin.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/resethandler.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/resethandler.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/resethandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/resethandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/rf_util.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/rf_util.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/rf_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/rf_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/settle.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/settle.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/settle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/settle.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/shake.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/shake.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/shake.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/shake.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/sighandler.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/sighandler.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/sighandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sighandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/sim_util.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/sim_util.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/sim_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/simulationsignal.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/simulationsignal.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/simulationsignal.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/splitter.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/splitter.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/splitter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/splitter.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/stat.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/stat.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/stat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/stat.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/stophandler.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/stophandler.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/stophandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/stophandler.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/tgroup.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/tgroup.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/tgroup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tgroup.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/trajectory_writing.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/trajectory_writing.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/trajectory_writing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/trajectory_writing.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/update.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/update.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/update.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/update_constrain_gpu_impl_stubs.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/update_constrain_gpu_impl_stubs.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/update_constrain_gpu_impl_stubs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update_constrain_gpu_impl_stubs.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/update_vv.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/update_vv.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/update_vv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update_vv.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/updategroups.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/updategroups.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/updategroups.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/updategroups.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/updategroupscog.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/updategroupscog.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/updategroupscog.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/vcm.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/vcm.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/vcm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/vcm.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/vsite.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/vsite.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/vsite.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/vsite.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/wall.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/wall.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/wall.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/wall.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdlib/wholemoleculetransform.cpp.o -MF CMakeFiles/libgromacs.dir/mdlib/wholemoleculetransform.cpp.o.d -o CMakeFiles/libgromacs.dir/mdlib/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/wholemoleculetransform.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/electricfield.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/electricfield.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/electricfield.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/electricfield.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/awh.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/awh.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/awh.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/awh.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/bias.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/bias.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/bias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/bias.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biasgrid.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biasgrid.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasgrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biasparams.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biasparams.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biasparams.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasparams.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biassharing.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biassharing.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biassharing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biassharing.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biasstate.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biasstate.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biasstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/biaswriter.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/biaswriter.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/biaswriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biaswriter.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/coordstate.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/coordstate.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/coordstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/coordstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/correlationgrid.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/correlationgrid.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/correlationgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/correlationgrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/correlationhistory.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/correlationhistory.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/correlationhistory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/correlationhistory.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/correlationtensor.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/correlationtensor.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/correlationtensor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/correlationtensor.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/histogramsize.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/histogramsize.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/histogramsize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/histogramsize.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/pointstate.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/pointstate.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/pointstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/pointstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/awh/read_params.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/awh/read_params.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/awh/read_params.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/read_params.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfitting.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfitting.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfitting.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingamplitudelookup.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingforceprovider.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingforceprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoutputprovider.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoutputprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingoutputprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingoutputprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingparameters.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingparameters.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/densityfitting/densityfittingparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/densityfittingparameters.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmminputgenerator.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmminputgenerator.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmminputgenerator.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmtopologypreprocessor.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmtopologypreprocessor.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmtopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmmtopologypreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmoptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmmoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmm.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmm.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmm.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmforceprovider_stub.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmforceprovider_stub.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/qmmm/qmmmforceprovider_stub.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmmforceprovider_stub.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsMDModule.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsMDModule.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsMDModule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarsMDModule.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsoptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarsoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarspreprocessor.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarspreprocessor.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarspreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarssimulationsparameters.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarssimulationsparameters.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarssimulationsparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarssimulationsparameters.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsforceprovider.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsforceprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarsforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarproxygromacs.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarproxygromacs.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/colvars/colvarproxygromacs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarproxygromacs.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedforceprovider.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedforceprovider.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/plumedforceprovider.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedOptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedOptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/plumedOptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedMDModule.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedMDModule.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedMDModule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/plumedMDModule.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotoptions.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpot.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpot.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpot.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpottopologypreprocessor.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpottopologypreprocessor.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpottopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpottopologypreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotforceprovider_stub.cpp.o -MF CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotforceprovider_stub.cpp.o.d -o CMakeFiles/libgromacs.dir/applied_forces/nnpot/nnpotforceprovider_stub.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotforceprovider_stub.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/bonded.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/bonded.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/bonded.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/bonded.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/disre.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/disre.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/disre.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/disre.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/listed_forces_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/listed_forces_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/listed_forces_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/listed_forces.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/listed_forces.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/listed_forces.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/listed_internal.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/listed_internal.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/listed_internal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_internal.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/manage_threading.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/manage_threading.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/manage_threading.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/manage_threading.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/orires.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/orires.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/orires.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/orires.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/pairs.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/pairs.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/pairs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/pairs.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/position_restraints.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/position_restraints.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/position_restraints.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/restcbt.cpp.o -MF CMakeFiles/libgromacs.dir/listed_forces/restcbt.cpp.o.d -o CMakeFiles/libgromacs.dir/listed_forces/restcbt.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/restcbt.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/calculate_spline_moduli.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/calculate_spline_moduli.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/calculate_spline_moduli.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/calculate_spline_moduli.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/ewald.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/ewald.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/ewald.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/ewald.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/ewald_utils.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/ewald_utils.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/ewald_utils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/ewald_utils.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/long_range_correction.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/long_range_correction.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/long_range_correction.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/long_range_correction.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_gather.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_gather.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_gather.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gather.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_grid.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_grid.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_grid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_grid.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_load_balancing.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_load_balancing.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_load_balancing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_load_balancing.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_only.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_only.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_only.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_only.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_pp.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_pp.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_pp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_redistribute.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_redistribute.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_redistribute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_redistribute.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_solve.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_solve.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_solve.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_solve.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_spline_work.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_spline_work.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_spline_work.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_spline_work.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_spread.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_spread.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_spread.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_spread.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_gpu_program.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_gpu_program.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_gpu_program.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_pp_comm_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_pp_comm_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_pp_comm_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_comm_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_coordinate_receiver_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_coordinate_receiver_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_coordinate_receiver_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_coordinate_receiver_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_force_sender_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_force_sender_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_force_sender_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_force_sender_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/ewald/pme_gpu_program_impl.cpp.o -MF CMakeFiles/libgromacs.dir/ewald/pme_gpu_program_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/ewald/pme_gpu_program_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/calcgrid.cpp.o -MF CMakeFiles/libgromacs.dir/fft/calcgrid.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/calcgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/calcgrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/fft.cpp.o -MF CMakeFiles/libgromacs.dir/fft/fft.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/fft.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/fft.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/fft5d.cpp.o -MF CMakeFiles/libgromacs.dir/fft/fft5d.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/fft5d.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/fft5d.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/parallel_3dfft.cpp.o -MF CMakeFiles/libgromacs.dir/fft/parallel_3dfft.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/parallel_3dfft.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/parallel_3dfft.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fft/fft_fftw3.cpp.o -MF CMakeFiles/libgromacs.dir/fft/fft_fftw3.cpp.o.d -o CMakeFiles/libgromacs.dir/fft/fft_fftw3.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/fft_fftw3.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/clfftinitializer.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/clfftinitializer.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/clfftinitializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/device_stream_manager.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/device_stream_manager.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/device_stream_manager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/device_stream_manager.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpu_utils.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/gpueventsynchronizer_helpers.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/gpueventsynchronizer_helpers.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/gpueventsynchronizer_helpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer_helpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/hostallocator.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/hostallocator.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/hostallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hostallocator.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/nvshmem_utils.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/nvshmem_utils.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/nvshmem_utils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/nvshmem_utils.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/device_context.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/device_context.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/device_context.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/device_context.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/device_stream.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/device_stream.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/device_stream.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/device_stream.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils_impl.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpu_utils_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gpu_utils/pmalloc.cpp.o -MF CMakeFiles/libgromacs.dir/gpu_utils/pmalloc.cpp.o.d -o CMakeFiles/libgromacs.dir/gpu_utils/pmalloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/pmalloc.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/cpuinfo.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/cpuinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/cpuinfo.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/cpuinfo.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/detecthardware.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/detecthardware.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/detecthardware.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/detecthardware.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/device_management_common.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/device_management_common.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/device_management_common.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_management_common.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/hardwaretopology.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/hardwaretopology.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/hardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/hardwaretopology.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/printhardware.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/printhardware.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/printhardware.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/printhardware.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/identifyavx512fmaunits.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/identifyavx512fmaunits.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/identifyavx512fmaunits.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/identifyavx512fmaunits.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/simd_support.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/simd_support.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/simd_support.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/simd_support.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/hardware/device_management.cpp.o -MF CMakeFiles/libgromacs.dir/hardware/device_management.cpp.o.d -o CMakeFiles/libgromacs.dir/hardware/device_management.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_management.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/legacymdrunoptions.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/legacymdrunoptions.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/legacymdrunoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/legacysimulator.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/legacysimulator.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/legacysimulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacysimulator.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/md.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/md.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/md.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/md.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/mdmodules.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/mdmodules.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/mdmodules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/mdmodules.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/membedholder.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/membedholder.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/membedholder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/membedholder.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/mimic.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/mimic.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/mimic.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/minimize.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/minimize.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/minimize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/minimize.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/replicaexchange.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/replicaexchange.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/replicaexchange.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/rerun.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/rerun.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/rerun.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/rerun.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/runner.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/runner.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/runner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/runner.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/shellfc.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/shellfc.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/shellfc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/shellfc.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/simulationcontext.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/simulationcontext.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/simulationcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationcontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/simulationinput.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/simulationinput.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/simulationinput.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinput.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/simulationinputhandle.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/simulationinputhandle.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/simulationinputhandle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinputhandle.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/simulatorbuilder.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/simulatorbuilder.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/simulatorbuilder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/tpi.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/tpi.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/tpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/tpi.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/freeenergy.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/freeenergy.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/freeenergy.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/handlerestart.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/logging.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/mdmodulesnotifiers.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/printtime.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/threadaffinity.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/state_propagator_data_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -MF CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -c /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/utility/baseversion-gen.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/confio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/confio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/confio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/confio.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/enxio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/enxio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/enxio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/enxio.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/espio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/espio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/espio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/espio.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/filetypes.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/filetypes.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/filetypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/filetypes.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/g96io.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/g96io.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/g96io.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/g96io.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/gmxfio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/gmxfio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/gmxfio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/gmxfio.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/gmxfio_xdr.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/gmxfio_xdr.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/gmxfio_xdr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/gmxfio_xdr.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/groio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/groio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/groio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/groio.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/h5md.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/h5md.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/h5md.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/h5md_guard.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/h5md_guard.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/h5md_guard.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md_guard.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/h5md_low_level_util.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/h5md_low_level_util.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/h5md_low_level_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md_low_level_util.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/libxdrf.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/libxdrf.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/libxdrf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/libxdrf.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/matio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/matio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/matio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/matio.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/md5.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/md5.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/md5.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/md5.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/mrcdensitymap.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/mrcdensitymap.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/mrcdensitymap.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/mrcdensitymapheader.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/mrcdensitymapheader.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/mrcdensitymapheader.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/mrcserializer.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/mrcserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/mrcserializer.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/mtxio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/mtxio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/mtxio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/mtxio.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/oenv.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/oenv.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/oenv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/oenv.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/pdbio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/pdbio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/pdbio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/pdbio.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/readinp.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/readinp.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/readinp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/readinp.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/timecontrol.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/timecontrol.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/timecontrol.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/tngio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/tngio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/tngio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tngio.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/tpxio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/tpxio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/tpxio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tpxio.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/trrio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/trrio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/trrio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/trrio.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/trxio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/trxio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/trxio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/trxio.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/warninp.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/warninp.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/warninp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/writeps.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/writeps.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/writeps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/writeps.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/xdrd.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/xtcio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/xtcio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/xtcio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/xtcio.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/xvgr.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o -MF CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/centerofmass.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/compiler.cpp.o -MF CMakeFiles/libgromacs.dir/selection/compiler.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/compiler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/compiler.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -MF CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o -MF CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/indexutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/mempool.cpp.o -MF CMakeFiles/libgromacs.dir/selection/mempool.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/mempool.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/mempool.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o -MF CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/nbsearch.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/params.cpp.o -MF CMakeFiles/libgromacs.dir/selection/params.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/params.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/params.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/parsetree.cpp.o -MF CMakeFiles/libgromacs.dir/selection/parsetree.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/parsetree.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parsetree.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/poscalc.cpp.o -MF CMakeFiles/libgromacs.dir/selection/poscalc.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/poscalc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/poscalc.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/position.cpp.o -MF CMakeFiles/libgromacs.dir/selection/position.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/position.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/position.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/scanner_internal.cpp.o -MF CMakeFiles/libgromacs.dir/selection/scanner_internal.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/scanner_internal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/scanner_internal.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selection.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selection.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selection.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectioncollection.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectioncollection.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectioncollection.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectionoption.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectionoption.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectionoption.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectionoptionbehavior.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectionoptionbehavior.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectionoptionbehavior.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectionoptionbehavior.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectionoptionmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selelem.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selelem.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selelem.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selelem.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selhelp.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selhelp.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selhelp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selhelp.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selmethod.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selmethod.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selmethod.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selmethod.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selvalue.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selvalue.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selvalue.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selvalue.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_compare.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_compare.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_compare.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_compare.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_distance.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_distance.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_distance.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_distance.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_insolidangle.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_insolidangle.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_insolidangle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_insolidangle.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_keywords.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_keywords.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_keywords.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_keywords.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_merge.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_merge.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_merge.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_merge.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_permute.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_permute.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_permute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_permute.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_position.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_position.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_position.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_position.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_same.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_same.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_same.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_same.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_simple.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_simple.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_simple.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_simple.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/symrec.cpp.o -MF CMakeFiles/libgromacs.dir/selection/symrec.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/symrec.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/symrec.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgromacs.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -Wl,--dependency-file=CMakeFiles/libgromacs.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgromacs.so.10 -o ../../lib/libgromacs.so.10.0.0 @CMakeFiles/libgromacs.dir/objects1.rsp -Wl,-rpath,"\$ORIGIN/../lib:/usr/lib/x86_64-linux-gnu/openmpi/lib" -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so -lm /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm -lm ../../lib/libmuparser.so.2.3.4 -ldl cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgromacs.so.10.0.0 ../../lib/libgromacs.so.10 ../../lib/libgromacs.so make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/resourceassignment.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/context.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/exceptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/gmxapi.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/session.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tpr.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx -Wl,-rpath,"\$ORIGIN/../lib" ../../lib/libgromacs.so.10.0.0 -lm -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/documentation/lib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target gmx cd /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -Wl,--dependency-file=CMakeFiles/gmxapi.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi.so.0 -o ../../lib/libgmxapi.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -Wl,-rpath,"\$ORIGIN/../lib" ../../lib/libgromacs.so.10.0.0 -lm -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/documentation/lib cd /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi.so.0.4.0 ../../lib/libgmxapi.so.0 ../../lib/libgmxapi.so make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -isystem /usr/include/python3.13 -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fvisibility=hidden -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/launch_0_2_1.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -isystem /usr/include/python3.13 -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fvisibility=hidden -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/module.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -isystem /usr/include/python3.13 -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fvisibility=hidden -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/export_context.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -isystem /usr/include/python3.13 -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fvisibility=hidden -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/export_system.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -isystem /usr/include/python3.13 -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fvisibility=hidden -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/export_tprfile.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -isystem /usr/include/python3.13 -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fvisibility=hidden -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/gmxpy_exceptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -isystem /usr/include/python3.13 -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fvisibility=hidden -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/pycontext.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -isystem /usr/include/python3.13 -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fvisibility=hidden -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/pysystem.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -isystem /usr/include/python3.13 -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fvisibility=hidden -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/wrapped_exceptions_0_3_1.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -isystem /usr/include/python3.13 -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fvisibility=hidden -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/mpi_bindings.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -isystem /usr/include/python3.13 -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fvisibility=hidden -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/pycontext_create.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -isystem /usr/include/python3.13 -isystem /usr/lib/x86_64-linux-gnu/openmpi/include -isystem /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fvisibility=hidden -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_no_gromacs_support.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_no_gromacs_support.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_no_gromacs_support.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/mpi_no_gromacs_support.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/_gmxapi.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -Wl,--dependency-file=CMakeFiles/_gmxapi.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -o gmxapi_staging/gmxapi/_gmxapi.cpython-313-x86_64-linux-gnu.so CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/mpi_no_gromacs_support.cpp.o -Wl,-rpath,/build/reproducible-path/gromacs-2025.1/build/documentation/lib:/usr/lib/x86_64-linux-gnu/openmpi/lib ../../lib/libgmxapi.so.0.4.0 /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/documentation/lib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target _gmxapi /usr/bin/make -f docs/CMakeFiles/sphinx-input.dir/build.make docs/CMakeFiles/sphinx-input.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-input.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input.dir/build.make docs/CMakeFiles/sphinx-input.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target sphinx-input /usr/bin/make -f docs/CMakeFiles/sphinx-programs.dir/build.make docs/CMakeFiles/sphinx-programs.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-programs.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-programs.dir/build.make docs/CMakeFiles/sphinx-programs.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input && /usr/bin/cmake -E make_directory onlinehelp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input && /build/reproducible-path/gromacs-2025.1/build/documentation/bin/gmx -quiet help -export rst make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target sphinx-programs /usr/bin/make -f docs/manual/CMakeFiles/pdf.dir/build.make docs/manual/CMakeFiles/pdf.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/manual /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual/CMakeFiles/pdf.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/manual/CMakeFiles/pdf.dir/build.make docs/manual/CMakeFiles/pdf.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual && /usr/bin/sphinx-build -q -b latex -w sphinx-latex.log -d /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual/_latex_doctrees -t do_latex /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual WARNING: failed to reach any of the inventories with the following issues: intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.1/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ [ref.any] /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/commandline.py:docstring of gmxapi.commandline.commandline_operation:60: WARNING: 'any' reference target not found: os.getenv [ref.any] /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: sys.stderr [ref.any] /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging [ref.any] /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging.basicConfig [ref.any] /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:13: WARNING: 'any' reference target not found: logging.StreamHandler [ref.any] /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2022/2022.1.rst:181: WARNING: 'any' reference target not found: subprocess.run [ref.any] cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex This is pdfTeX, Version 3.141592653-2.6-1.40.26 (TeX Live 2025/dev/Debian) (preloaded format=pdflatex) restricted \write18 enabled. entering extended mode (./gromacs.tex LaTeX2e <2024-11-01> patch level 1 L3 programming layer <2024-12-25> (./sphinxmanual.cls Document Class: sphinxmanual 2019/12/01 v2.3.0 Document class (Sphinx manual) (/usr/share/texlive/texmf-dist/tex/latex/base/report.cls Document Class: report 2024/06/29 v1.4n Standard LaTeX document class (/usr/share/texlive/texmf-dist/tex/latex/base/size10.clo))) (/usr/share/texlive/texmf-dist/tex/latex/base/inputenc.sty) (/usr/share/texlive/texmf-dist/tex/latex/cmap/cmap.sty) (/usr/share/texlive/texmf-dist/tex/latex/base/fontenc.sty<>) (/usr/share/texlive/texmf-dist/tex/latex/amsmath/amsmath.sty For additional information on amsmath, use the `?' option. (/usr/share/texlive/texmf-dist/tex/latex/amsmath/amstext.sty (/usr/share/texlive/texmf-dist/tex/latex/amsmath/amsgen.sty)) (/usr/share/texlive/texmf-dist/tex/latex/amsmath/amsbsy.sty) (/usr/share/texlive/texmf-dist/tex/latex/amsmath/amsopn.sty)) (/usr/share/texlive/texmf-dist/tex/latex/amsfonts/amssymb.sty (/usr/share/texlive/texmf-dist/tex/latex/amsfonts/amsfonts.sty)) (/usr/share/texlive/texmf-dist/tex/generic/babel/babel.sty (/usr/share/texlive/texmf-dist/tex/generic/babel/txtbabel.def) (/usr/share/texlive/texmf-dist/tex/generic/babel-english/english.ldf)) (/usr/share/texlive/texmf-dist/tex/generic/babel/locale/en/babel-english.tex) (/usr/share/texmf/tex/latex/tex-gyre/tgtermes.sty (/usr/share/texlive/texmf-dist/tex/latex/kvoptions/kvoptions.sty (/usr/share/texlive/texmf-dist/tex/latex/graphics/keyval.sty) (/usr/share/texlive/texmf-dist/tex/generic/ltxcmds/ltxcmds.sty) (/usr/share/texlive/texmf-dist/tex/latex/kvsetkeys/kvsetkeys.sty))) (/usr/share/texmf/tex/latex/tex-gyre/tgheros.sty) (/usr/share/texlive/texmf-dist/tex/latex/fncychap/fncychap.sty) (./sphinx.sty (/usr/share/texlive/texmf-dist/tex/latex/xcolor/xcolor.sty (/usr/share/texlive/texmf-dist/tex/latex/graphics-cfg/color.cfg) (/usr/share/texlive/texmf-dist/tex/latex/graphics-def/pdftex.def) (/usr/share/texlive/texmf-dist/tex/latex/graphics/mathcolor.ltx)) (./sphinxoptionshyperref.sty) (./sphinxoptionsgeometry.sty) (/usr/share/texlive/texmf-dist/tex/latex/base/textcomp.sty) (/usr/share/texlive/texmf-dist/tex/latex/float/float.sty) (/usr/share/texlive/texmf-dist/tex/latex/wrapfig/wrapfig.sty) (/usr/share/texlive/texmf-dist/tex/latex/capt-of/capt-of.sty) (/usr/share/texlive/texmf-dist/tex/latex/tools/multicol.sty) (/usr/share/texlive/texmf-dist/tex/latex/graphics/graphicx.sty (/usr/share/texlive/texmf-dist/tex/latex/graphics/graphics.sty (/usr/share/texlive/texmf-dist/tex/latex/graphics/trig.sty) (/usr/share/texlive/texmf-dist/tex/latex/graphics-cfg/graphics.cfg))) (./sphinxlatexgraphics.sty) (./sphinxpackageboxes.sty (/usr/share/texlive/texmf-dist/tex/latex/pict2e/pict2e.sty (/usr/share/texlive/texmf-dist/tex/latex/pict2e/pict2e.cfg) (/usr/share/texlive/texmf-dist/tex/latex/pict2e/p2e-pdftex.def)) (/usr/share/texlive/texmf-dist/tex/latex/ellipse/ellipse.sty)) (./sphinxlatexadmonitions.sty (/usr/share/texlive/texmf-dist/tex/latex/framed/framed.sty) (./sphinxpackagefootnote.sty)) (./sphinxlatexliterals.sty (/usr/share/texlive/texmf-dist/tex/latex/fancyvrb/fancyvrb.sty) (/usr/share/texlive/texmf-dist/tex/latex/base/alltt.sty) (/usr/share/texlive/texmf-dist/tex/latex/upquote/upquote.sty) (/usr/share/texlive/texmf-dist/tex/latex/needspace/needspace.sty)) (./sphinxlatexshadowbox.sty) (./sphinxlatexcontainers.sty) (./sphinxhighlight.sty) (./sphinxlatextables.sty (/usr/share/texlive/texmf-dist/tex/latex/tabulary/tabulary.sty (/usr/share/texlive/texmf-dist/tex/latex/tools/array.sty)) (/usr/share/texlive/texmf-dist/tex/latex/tools/longtable.sty) (/usr/share/texlive/texmf-dist/tex/latex/varwidth/varwidth.sty) (/usr/share/texlive/texmf-dist/tex/latex/colortbl/colortbl.sty) (/usr/share/texlive/texmf-dist/tex/latex/booktabs/booktabs.sty)) (./sphinxlatexnumfig.sty) (./sphinxlatexlists.sty) (./sphinxlatexindbibtoc.sty (/usr/share/texlive/texmf-dist/tex/latex/base/makeidx.sty)) (./sphinxlatexstylepage.sty (/usr/share/texlive/texmf-dist/tex/latex/parskip/parskip.sty (/usr/share/texlive/texmf-dist/tex/latex/etoolbox/etoolbox.sty)) (/usr/share/texlive/texmf-dist/tex/latex/fancyhdr/fancyhdr.sty)) (./sphinxlatexstyleheadings.sty (/usr/share/texlive/texmf-dist/tex/latex/titlesec/titlesec.sty)) (./sphinxlatexstyletext.sty) (./sphinxlatexobjects.sty)) (/usr/share/texlive/texmf-dist/tex/latex/geometry/geometry.sty (/usr/share/texlive/texmf-dist/tex/generic/iftex/ifvtex.sty (/usr/share/texlive/texmf-dist/tex/generic/iftex/iftex.sty))) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/hyperref.sty (/usr/share/texlive/texmf-dist/tex/generic/kvdefinekeys/kvdefinekeys.sty) (/usr/share/texlive/texmf-dist/tex/generic/pdfescape/pdfescape.sty (/usr/share/texlive/texmf-dist/tex/generic/pdftexcmds/pdftexcmds.sty (/usr/share/texlive/texmf-dist/tex/generic/infwarerr/infwarerr.sty))) (/usr/share/texlive/texmf-dist/tex/latex/hycolor/hycolor.sty) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/nameref.sty (/usr/share/texlive/texmf-dist/tex/latex/refcount/refcount.sty) (/usr/share/texlive/texmf-dist/tex/generic/gettitlestring/gettitlestring.sty)) (/usr/share/texlive/texmf-dist/tex/generic/stringenc/stringenc.sty) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/pd1enc.def) (/usr/share/texlive/texmf-dist/tex/generic/intcalc/intcalc.sty) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/puenc.def) (/usr/share/texlive/texmf-dist/tex/latex/url/url.sty) (/usr/share/texlive/texmf-dist/tex/generic/bitset/bitset.sty (/usr/share/texlive/texmf-dist/tex/generic/bigintcalc/bigintcalc.sty)) (/usr/share/texlive/texmf-dist/tex/latex/base/atbegshi-ltx.sty)) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/hpdftex.def (/usr/share/texlive/texmf-dist/tex/latex/base/atveryend-ltx.sty) (/usr/share/texlive/texmf-dist/tex/latex/rerunfilecheck/rerunfilecheck.sty (/usr/share/texlive/texmf-dist/tex/generic/uniquecounter/uniquecounter.sty))) (/usr/share/texlive/texmf-dist/tex/latex/hypcap/hypcap.sty (/usr/share/texlive/texmf-dist/tex/latex/letltxmacro/letltxmacro.sty)) (./sphinxmessages.sty) (./here.sty) (./picins.sty Option `picins' Version 3.0 Sep. 1992, TH Darmstadt/HRZ) (./underscore.sty) ==> First Aid for underscore.sty no longer applied! Expected: 2006/09/13 but found: 2001/10/12 so I'm assuming it got fixed. (/usr/share/texlive/texmf-dist/tex/latex/tools/tabularx.sty) (/usr/share/texlive/texmf-dist/tex/latex/tools/dcolumn.sty) (/usr/share/texlive/texmf-dist/tex/latex/psnfss/times.sty) (/usr/share/texlive/texmf-dist/tex/latex/base/ifthen.sty) (/usr/share/texlive/texmf-dist/tex/latex/enumitem/enumitem.sty) (/usr/share/texlive/texmf-dist/tex/latex/pdflscape/pdflscape.sty (/usr/share/texlive/texmf-dist/tex/latex/pdflscape/pdflscape-nometadata.sty (/usr/share/texlive/texmf-dist/tex/latex/graphics/lscape.sty))) Writing index file gromacs.idx (/usr/share/texlive/texmf-dist/tex/latex/psnfss/t1ptm.fd) (/usr/share/texlive/texmf-dist/tex/latex/l3backend/l3backend-pdftex.def) LaTeX Warning: Unused global option(s): [11]. No file gromacs.aux. (/usr/share/texlive/texmf-dist/tex/context/base/mkii/supp-pdf.mkii [Loading MPS to PDF converter (version 2006.09.02).] ) (/usr/share/texlive/texmf-dist/tex/latex/epstopdf-pkg/epstopdf-base.sty (/usr/share/texlive/texmf-dist/tex/latex/latexconfig/epstopdf-sys.cfg)) *geometry* driver: auto-detecting *geometry* detected driver: pdftex (/usr/share/texlive/texmf-dist/tex/latex/psnfss/t1pcr.fd) (/usr/share/texlive/texmf-dist/tex/latex/psnfss/t1phv.fd)<><><><> (/usr/share/texlive/texmf-dist/tex/latex/amsfonts/umsa.fd) (/usr/share/texlive/texmf-dist/tex/latex/amsfonts/umsb.fd) [1{/var/lib/texmf/fonts/map/pdftex/updmap/pdftex.map}{/usr/share/texlive/texmf- dist/fonts/enc/dvips/base/8r.enc} <./gmx_falcon_blue.png>] No file gromacs.toc. [1] [1] Chapter 1. (/usr/share/texlive/texmf-dist/tex/latex/psnfss/ts1ptm.fd) [2] Chapter 2. LaTeX Warning: Hyper reference `install-guide/index:cuda-gpu-acceleration' on p age 3 undefined on input line 178. LaTeX Warning: Reference `install-guide/index:cuda-gpu-acceleration' on page 3 undefined on input line 178. LaTeX Warning: Hyper reference `install-guide/index:sycl-gpu-acceleration-amd' on page 3 undefined on input line 179. LaTeX Warning: Reference `install-guide/index:sycl-gpu-acceleration-amd' on pag e 3 undefined on input line 179. (/usr/share/texlive/texmf-dist/tex/latex/psnfss/ts1pcr.fd) [3] LaTeX Warning: Hyper reference `install-guide/index:cuda-gpu-acceleration' on p age 4 undefined on input line 233. LaTeX Warning: Reference `install-guide/index:cuda-gpu-acceleration' on page 4 undefined on input line 233. Underfull \hbox (badness 5105) in paragraph at lines 303--311 \T1/pcr/m/n/10 CXX_-FLAGS\T1/ptm/m/n/10 . A clang com-piler is re-quired with v er-sion >=19. If you want to check which [4] LaTeX Warning: Hyper reference `install-guide/index:cmake-options' on page 5 un defined on input line 395. LaTeX Warning: Reference `install-guide/index:cmake-options' on page 5 undefine d on input line 395. LaTeX Warning: Hyper reference `install-guide/index:compiler' on page 5 undefin ed on input line 400. LaTeX Warning: Reference `install-guide/index:compiler' on page 5 undefined on input line 400. LaTeX Warning: Hyper reference `install-guide/index:compiler' on page 5 undefin ed on input line 404. LaTeX Warning: Reference `install-guide/index:compiler' on page 5 undefined on input line 404. LaTeX Warning: Hyper reference `install-guide/index:id1' on page 5 undefined on input line 408. LaTeX Warning: Reference `install-guide/index:id1' on page 5 undefined on input line 408. LaTeX Warning: Hyper reference `install-guide/index:simd-support' on page 5 und efined on input line 428. LaTeX Warning: Reference `install-guide/index:simd-support' on page 5 undefined on input line 428. LaTeX Warning: Hyper reference `install-guide/index:search-for-libraries-header s-or-programs' on page 5 undefined on input line 436. LaTeX Warning: Reference `install-guide/index:search-for-libraries-headers-or-p rograms' on page 5 undefined on input line 436. [5] LaTeX Warning: Hyper reference `install-guide/index:non-standard-location' on p age 6 undefined on input line 440. LaTeX Warning: Reference `install-guide/index:non-standard-location' on page 6 undefined on input line 440. LaTeX Warning: Hyper reference `install-guide/exotic:install-guide-static-linki ng' on page 6 undefined on input line 444. LaTeX Warning: Reference `install-guide/exotic:install-guide-static-linking' on page 6 undefined on input line 444. LaTeX Warning: Hyper reference `install-guide/index:fft-support' on page 6 unde fined on input line 448. LaTeX Warning: Reference `install-guide/index:fft-support' on page 6 undefined on input line 448. LaTeX Warning: Hyper reference `user-guide/known-issues:gmx-users-known-issues' on page 6 undefined on input line 518. LaTeX Warning: Reference `user-guide/known-issues:gmx-users-known-issues' on pa ge 6 undefined on input line 518. [6] LaTeX Warning: Hyper reference `install-guide/index:cuda-gpu-acceleration' on p age 7 undefined on input line 653. LaTeX Warning: Reference `install-guide/index:cuda-gpu-acceleration' on page 7 undefined on input line 653. [7] LaTeX Warning: Hyper reference `install-guide/index:opencl-gpu-acceleration' on page 8 undefined on input line 692. LaTeX Warning: Reference `install-guide/index:opencl-gpu-acceleration' on page 8 undefined on input line 692. LaTeX Warning: Hyper reference `install-guide/index:sycl-gpu-acceleration-intel ' on page 8 undefined on input line 746. LaTeX Warning: Reference `install-guide/index:sycl-gpu-acceleration-intel' on p age 8 undefined on input line 746. LaTeX Warning: Hyper reference `install-guide/index:sycl-gpu-acceleration-amd' on page 8 undefined on input line 746. LaTeX Warning: Reference `install-guide/index:sycl-gpu-acceleration-amd' on pag e 8 undefined on input line 746. LaTeX Warning: Hyper reference `install-guide/index:amd-hip' on page 8 undefine d on input line 790. LaTeX Warning: Reference `install-guide/index:amd-hip' on page 8 undefined on i nput line 790. [8] Underfull \hbox (badness 10000) in paragraph at lines 881--886 []\T1/ptm/m/n/10 Sup-port for this fea-ture in GRO-MACS is cur-rently en-abled by build-ing with NVSH-MEM Underfull \hbox (badness 10000) in paragraph at lines 881--886 \T1/ptm/m/n/10 sup-port (\T1/pcr/m/n/10 GMX_-NVSHMEM=ON\T1/ptm/m/n/10 ) and spe c-i-fy-ing the NVSH-MEM root di-rec-tory (\T1/pcr/m/n/10 NVSHMEM_- [9] LaTeX Warning: Hyper reference `install-guide/index:linear-algebra-libraries' o n page 10 undefined on input line 917. LaTeX Warning: Reference `install-guide/index:linear-algebra-libraries' on page 10 undefined on input line 917. [10] [11] LaTeX Warning: Hyper reference `install-guide/index:amd-hip' on page 12 undefin ed on input line 1128. LaTeX Warning: Reference `install-guide/index:amd-hip' on page 12 undefined on input line 1128. LaTeX Warning: Hyper reference `install-guide/index:linear-algebra-libraries' o n page 12 undefined on input line 1165. LaTeX Warning: Reference `install-guide/index:linear-algebra-libraries' on page 12 undefined on input line 1165. [12] LaTeX Warning: Hyper reference `install-guide/index:cmake' on page 13 undefined on input line 1215. LaTeX Warning: Reference `install-guide/index:cmake' on page 13 undefined on in put line 1215. [13] [14] [15] [16] LaTeX Warning: Hyper reference `install-guide/exotic:install-guide-exotic-sycl' on page 17 undefined on input line 1747. LaTeX Warning: Reference `install-guide/exotic:install-guide-exotic-sycl' on pa ge 17 undefined on input line 1747. [17] LaTeX Warning: Hyper reference `install-guide/index:bbfft-installation' on page 18 undefined on input line 1797. LaTeX Warning: Reference `install-guide/index:bbfft-installation' on page 18 un defined on input line 1797. LaTeX Warning: Hyper reference `install-guide/exotic:install-guide-exotic-sycl' on page 18 undefined on input line 1849. LaTeX Warning: Reference `install-guide/exotic:install-guide-exotic-sycl' on pa ge 18 undefined on input line 1849. [18] LaTeX Warning: Hyper reference `install-guide/exotic:install-guide-static-linki ng' on page 19 undefined on input line 1935. LaTeX Warning: Reference `install-guide/exotic:install-guide-static-linking' on page 19 undefined on input line 1935. [19] [20] Underfull \hbox (badness 10000) in paragraph at lines 2092--2094 [][]\T1/pcr/m/n/10 DGMX_-FFT_-LIBRARY= []DFFTWF_-LIBRA RY=, but at most version <1.5> allowed [28] [29 <./graphviz-546f8676b043be7a824d2ab2320a5e60473f82fc.pdf>] LaTeX Warning: Hyper reference `install-guide/index:getting-access-to-gromacs' on page 30 undefined on input line 2806. LaTeX Warning: Reference `install-guide/index:getting-access-to-gromacs' on pag e 30 undefined on input line 2806. LaTeX Warning: Hyper reference `user-guide/flow::doc' on page 30 undefined on i nput line 2812. LaTeX Warning: Reference `user-guide/flow::doc' on page 30 undefined on input l ine 2812. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 30 undefined on input line 2825. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 30 undefi ned on input line 2825. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 30 undefined on input line 2826. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 30 undefi ned on input line 2826. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 30 u ndefined on input line 2826. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 30 undefin ed on input line 2826. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 30 u ndefined on input line 2835. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 30 undefin ed on input line 2835. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-include' on page 30 undefined on input line 2845. LaTeX Warning: Reference `user-guide/mdp-options:mdp-include' on page 30 undefi ned on input line 2845. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 30 u ndefined on input line 2845. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 30 undefin ed on input line 2845. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 30 u ndefined on input line 2866. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 30 undefin ed on input line 2866. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 30 u ndefined on input line 2870. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 30 undefin ed on input line 2870. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 30 u ndefined on input line 2871. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 30 undefin ed on input line 2871. [30] LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 31 undefined on input line 2878. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 31 undefi ned on input line 2878. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 31 u ndefined on input line 2879. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 31 undefin ed on input line 2879. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 31 u ndefined on input line 2880. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 31 undefin ed on input line 2880. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 31 u ndefined on input line 2880. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 31 undefin ed on input line 2880. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 31 u ndefined on input line 2881. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 31 undefin ed on input line 2881. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 31 u ndefined on input line 2883. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 31 undefin ed on input line 2883. LaTeX Warning: Hyper reference `onlinehelp/gmx-solvate:gmx-solvate' on page 31 undefined on input line 2884. LaTeX Warning: Reference `onlinehelp/gmx-solvate:gmx-solvate' on page 31 undefi ned on input line 2884. LaTeX Warning: Hyper reference `onlinehelp/gmx-editconf:gmx-editconf' on page 3 1 undefined on input line 2885. LaTeX Warning: Reference `onlinehelp/gmx-editconf:gmx-editconf' on page 31 unde fined on input line 2885. LaTeX Warning: Hyper reference `onlinehelp/gmx-solvate:gmx-solvate' on page 31 undefined on input line 2886. LaTeX Warning: Reference `onlinehelp/gmx-solvate:gmx-solvate' on page 31 undefi ned on input line 2886. LaTeX Warning: Hyper reference `onlinehelp/gmx-solvate:gmx-solvate' on page 31 undefined on input line 2888. LaTeX Warning: Reference `onlinehelp/gmx-solvate:gmx-solvate' on page 31 undefi ned on input line 2888. LaTeX Warning: Hyper reference `onlinehelp/gmx-solvate:gmx-solvate' on page 31 undefined on input line 2889. LaTeX Warning: Reference `onlinehelp/gmx-solvate:gmx-solvate' on page 31 undefi ned on input line 2889. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 31 undefined on input line 2890. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 31 undefi ned on input line 2890. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 31 u ndefined on input line 2897. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 31 undefin ed on input line 2897. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 31 u ndefined on input line 2900. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 31 undefin ed on input line 2900. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 31 u ndefined on input line 2915. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 31 undefin ed on input line 2915. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 31 u ndefined on input line 2916. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 31 undefin ed on input line 2916. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 31 u ndefined on input line 2916. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 31 undefin ed on input line 2916. LaTeX Warning: Hyper reference `reference-manual/file-formats:ndx' on page 31 u ndefined on input line 2917. LaTeX Warning: Reference `reference-manual/file-formats:ndx' on page 31 undefin ed on input line 2917. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 31 u ndefined on input line 2917. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 31 undefin ed on input line 2917. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 31 un defined on input line 2919. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 31 undefine d on input line 2919. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 31 u ndefined on input line 2920. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 31 undefin ed on input line 2920. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 31 unde fined on input line 2927. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 31 undefined on input line 2927. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 31 unde fined on input line 2928. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 31 undefined on input line 2928. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 31 u ndefined on input line 2930. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 31 undefin ed on input line 2930. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 31 unde fined on input line 2930. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 31 undefined on input line 2930. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 31 u ndefined on input line 2931. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 31 undefin ed on input line 2931. LaTeX Warning: Hyper reference `reference-manual/file-formats:log' on page 31 u ndefined on input line 2931. LaTeX Warning: Reference `reference-manual/file-formats:log' on page 31 undefin ed on input line 2931. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 31 u ndefined on input line 2932. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 31 undefin ed on input line 2932. LaTeX Warning: Hyper reference `how-to/index::doc' on page 31 undefined on inpu t line 2940. LaTeX Warning: Reference `how-to/index::doc' on page 31 undefined on input line 2940. [31] LaTeX Warning: Hyper reference `onlinehelp/gmx-solvate:gmx-solvate' on page 32 undefined on input line 3038. LaTeX Warning: Reference `onlinehelp/gmx-solvate:gmx-solvate' on page 32 undefi ned on input line 3038. LaTeX Warning: Hyper reference `onlinehelp/gmx-insert-molecules:gmx-insert-mole cules' on page 32 undefined on input line 3039. LaTeX Warning: Reference `onlinehelp/gmx-insert-molecules:gmx-insert-molecules' on page 32 undefined on input line 3039. LaTeX Warning: Hyper reference `onlinehelp/gmx-genconf:gmx-genconf' on page 32 undefined on input line 3039. LaTeX Warning: Reference `onlinehelp/gmx-genconf:gmx-genconf' on page 32 undefi ned on input line 3039. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 32 undefined on input line 3045. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 32 undefi ned on input line 3045. LaTeX Warning: Hyper reference `onlinehelp/gmx-x2top:gmx-x2top' on page 32 unde fined on input line 3045. LaTeX Warning: Reference `onlinehelp/gmx-x2top:gmx-x2top' on page 32 undefined on input line 3045. LaTeX Warning: Hyper reference `reference-manual/functions/functions:ff' on pag e 32 undefined on input line 3046. LaTeX Warning: Reference `reference-manual/functions/functions:ff' on page 32 u ndefined on input line 3046. LaTeX Warning: Hyper reference `onlinehelp/gmx-editconf:gmx-editconf' on page 3 2 undefined on input line 3053. LaTeX Warning: Reference `onlinehelp/gmx-editconf:gmx-editconf' on page 32 unde fined on input line 3053. LaTeX Warning: Hyper reference `onlinehelp/gmx-solvate:gmx-solvate' on page 32 undefined on input line 3055. LaTeX Warning: Reference `onlinehelp/gmx-solvate:gmx-solvate' on page 32 undefi ned on input line 3055. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 32 un defined on input line 3056. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 32 undefine d on input line 3056. LaTeX Warning: Hyper reference `onlinehelp/gmx-insert-molecules:gmx-insert-mole cules' on page 32 undefined on input line 3056. LaTeX Warning: Reference `onlinehelp/gmx-insert-molecules:gmx-insert-molecules' on page 32 undefined on input line 3056. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 32 un defined on input line 3063. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 32 undefine d on input line 3063. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 32 unde fined on input line 3064. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 32 undefined on input line 3064. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 32 u ndefined on input line 3076. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 32 undefin ed on input line 3076. LaTeX Warning: Hyper reference `user-guide/terminology:blowing-up' on page 32 u ndefined on input line 3084. LaTeX Warning: Reference `user-guide/terminology:blowing-up' on page 32 undefin ed on input line 3084. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 32 un defined on input line 3093. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 32 undefine d on input line 3093. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 32 unde fined on input line 3094. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 32 undefined on input line 3094. LaTeX Warning: Hyper reference `onlinehelp/gmx-energy:gmx-energy' on page 32 un defined on input line 3094. LaTeX Warning: Reference `onlinehelp/gmx-energy:gmx-energy' on page 32 undefine d on input line 3094. LaTeX Warning: Hyper reference `how-to/visualize::doc' on page 32 undefined on input line 3094. LaTeX Warning: Reference `how-to/visualize::doc' on page 32 undefined on input line 3094. [32] LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 33 u ndefined on input line 3099. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 33 undefin ed on input line 3099. LaTeX Warning: Hyper reference `user-guide/cmdline::doc' on page 33 undefined o n input line 3115. LaTeX Warning: Reference `user-guide/cmdline::doc' on page 33 undefined on inpu t line 3115. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 33 unde fined on input line 3135. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 33 undefined on input line 3135. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 33 u ndefined on input line 3141. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 33 undefin ed on input line 3141. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 33 u ndefined on input line 3142. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 33 undefin ed on input line 3142. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 33 unde fined on input line 3147. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 33 undefined on input line 3147. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 33 unde fined on input line 3148. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 33 undefined on input line 3148. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 33 unde fined on input line 3148. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 33 undefined on input line 3148. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 33 unde fined on input line 3154. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 33 undefined on input line 3154. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nsteps' on page 33 u ndefined on input line 3158. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nsteps' on page 33 undefin ed on input line 3158. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 33 unde fined on input line 3170. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 33 undefined on input line 3170. LaTeX Warning: Hyper reference `onlinehelp/gmx-check:gmx-check' on page 33 unde fined on input line 3194. LaTeX Warning: Reference `onlinehelp/gmx-check:gmx-check' on page 33 undefined on input line 3194. LaTeX Warning: Hyper reference `onlinehelp/gmx-dump:gmx-dump' on page 33 undefi ned on input line 3195. LaTeX Warning: Reference `onlinehelp/gmx-dump:gmx-dump' on page 33 undefined on input line 3195. [33] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 34 unde fined on input line 3201. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 34 undefined on input line 3201. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-simulation-part' on page 34 undefined on input line 3216. LaTeX Warning: Reference `user-guide/mdp-options:mdp-simulation-part' on page 3 4 undefined on input line 3216. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 34 un defined on input line 3217. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 34 undefine d on input line 3217. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 34 unde fined on input line 3235. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 34 undefined on input line 3235. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 34 u ndefined on input line 3248. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 34 undefin ed on input line 3248. LaTeX Warning: Hyper reference `onlinehelp/gmx-convert-tpr:gmx-convert-tpr' on page 34 undefined on input line 3249. LaTeX Warning: Reference `onlinehelp/gmx-convert-tpr:gmx-convert-tpr' on page 3 4 undefined on input line 3249. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 34 u ndefined on input line 3258. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 34 undefin ed on input line 3258. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 34 un defined on input line 3259. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 34 undefine d on input line 3259. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 34 u ndefined on input line 3267. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 34 undefin ed on input line 3267. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 34 un defined on input line 3276. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 34 undefine d on input line 3276. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 34 u ndefined on input line 3277. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 34 undefin ed on input line 3277. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tinit' on page 34 un defined on input line 3278. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tinit' on page 34 undefine d on input line 3278. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-init-step' on page 3 4 undefined on input line 3278. LaTeX Warning: Reference `user-guide/mdp-options:mdp-init-step' on page 34 unde fined on input line 3278. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nsteps' on page 34 u ndefined on input line 3279. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nsteps' on page 34 undefin ed on input line 3279. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-simulation-part' on page 34 undefined on input line 3279. LaTeX Warning: Reference `user-guide/mdp-options:mdp-simulation-part' on page 3 4 undefined on input line 3279. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-gen-vel' on page 34 undefined on input line 3280. LaTeX Warning: Reference `user-guide/mdp-options:mdp-gen-vel' on page 34 undefi ned on input line 3280. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-continuation' on pag e 34 undefined on input line 3281. LaTeX Warning: Reference `user-guide/mdp-options:mdp-continuation' on page 34 u ndefined on input line 3281. [34] [35] LaTeX Warning: Hyper reference `onlinehelp/gmx-pme_error:gmx-pme-error' on page 36 undefined on input line 3434. LaTeX Warning: Reference `onlinehelp/gmx-pme_error:gmx-pme-error' on page 36 un defined on input line 3434. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 36 unde fined on input line 3435. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 36 undefined on input line 3435. LaTeX Warning: Hyper reference `install-guide/index:mpi-support' on page 36 und efined on input line 3435. LaTeX Warning: Reference `install-guide/index:mpi-support' on page 36 undefined on input line 3435. LaTeX Warning: Hyper reference `install-guide/index:configure-cmake' on page 36 undefined on input line 3437. LaTeX Warning: Reference `install-guide/index:configure-cmake' on page 36 undef ined on input line 3437. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 36 unde fined on input line 3438. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 36 undefined on input line 3438. LaTeX Warning: Hyper reference `install-guide/index:gmx-special-build' on page 36 undefined on input line 3451. LaTeX Warning: Reference `install-guide/index:gmx-special-build' on page 36 und efined on input line 3451. LaTeX Warning: Hyper reference `reference-manual/file-formats:gmx-structure-fil es' on page 36 undefined on input line 3461. LaTeX Warning: Reference `reference-manual/file-formats:gmx-structure-files' on page 36 undefined on input line 3461. LaTeX Warning: Hyper reference `onlinehelp/gmx-solvate:gmx-solvate' on page 36 undefined on input line 3461. LaTeX Warning: Reference `onlinehelp/gmx-solvate:gmx-solvate' on page 36 undefi ned on input line 3461. LaTeX Warning: Hyper reference `reference-manual/file-formats:gmx-structure-fil es' on page 36 undefined on input line 3464. LaTeX Warning: Reference `reference-manual/file-formats:gmx-structure-files' on page 36 undefined on input line 3464. LaTeX Warning: Hyper reference `onlinehelp/gmx-solvate:gmx-solvate' on page 36 undefined on input line 3466. LaTeX Warning: Reference `onlinehelp/gmx-solvate:gmx-solvate' on page 36 undefi ned on input line 3466. LaTeX Warning: Hyper reference `onlinehelp/gmx-solvate:gmx-solvate' on page 36 undefined on input line 3468. LaTeX Warning: Reference `onlinehelp/gmx-solvate:gmx-solvate' on page 36 undefi ned on input line 3468. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 36 un defined on input line 3470. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 36 undefine d on input line 3470. LaTeX Warning: Hyper reference `onlinehelp/gmx-solvate:gmx-solvate' on page 36 undefined on input line 3475. LaTeX Warning: Reference `onlinehelp/gmx-solvate:gmx-solvate' on page 36 undefi ned on input line 3475. LaTeX Warning: Hyper reference `user-guide/terminology:blowing-up' on page 36 u ndefined on input line 3480. LaTeX Warning: Reference `user-guide/terminology:blowing-up' on page 36 undefin ed on input line 3480. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 36 u ndefined on input line 3482. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 36 undefin ed on input line 3482. LaTeX Warning: Hyper reference `reference-manual/file-formats:itp' on page 36 u ndefined on input line 3498. LaTeX Warning: Reference `reference-manual/file-formats:itp' on page 36 undefin ed on input line 3498. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 36 u ndefined on input line 3499. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 36 undefin ed on input line 3499. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 36 u ndefined on input line 3506. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 36 undefin ed on input line 3506. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 36 u ndefined on input line 3509. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 36 undefin ed on input line 3509. LaTeX Warning: Hyper reference `reference-manual/file-formats:gmx-structure-fil es' on page 36 undefined on input line 3509. LaTeX Warning: Reference `reference-manual/file-formats:gmx-structure-files' on page 36 undefined on input line 3509. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 36 u ndefined on input line 3511. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 36 undefin ed on input line 3511. LaTeX Warning: Hyper reference `user-guide/getting-started:gmx-need-for-gro' on page 36 undefined on input line 3511. LaTeX Warning: Reference `user-guide/getting-started:gmx-need-for-gro' on page 36 undefined on input line 3511. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 36 u ndefined on input line 3512. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 36 undefin ed on input line 3512. [36] LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 37 undefined on input line 3516. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 37 undefi ned on input line 3516. LaTeX Warning: Hyper reference `reference-manual/file-formats:itp' on page 37 u ndefined on input line 3516. LaTeX Warning: Reference `reference-manual/file-formats:itp' on page 37 undefin ed on input line 3516. LaTeX Warning: Hyper reference `reference-manual/file-formats:itp' on page 37 u ndefined on input line 3519. LaTeX Warning: Reference `reference-manual/file-formats:itp' on page 37 undefin ed on input line 3519. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 37 u ndefined on input line 3519. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 37 undefin ed on input line 3519. LaTeX Warning: Hyper reference `user-guide/system-preparation::doc' on page 37 undefined on input line 3522. LaTeX Warning: Reference `user-guide/system-preparation::doc' on page 37 undefi ned on input line 3522. LaTeX Warning: Hyper reference `user-guide/run-time-errors:gmx-atom-missing' on page 37 undefined on input line 3530. LaTeX Warning: Reference `user-guide/run-time-errors:gmx-atom-missing' on page 37 undefined on input line 3530. LaTeX Warning: Hyper reference `user-guide/floating-point:gmx-floating-point' o n page 37 undefined on input line 3541. LaTeX Warning: Reference `user-guide/floating-point:gmx-floating-point' on page 37 undefined on input line 3541. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-thermostats' on page 37 undefined on input line 3559. LaTeX Warning: Reference `user-guide/terminology:gmx-thermostats' on page 37 un defined on input line 3559. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-thermostats-dont' on page 37 undefined on input line 3560. LaTeX Warning: Reference `user-guide/terminology:gmx-thermostats-dont' on page 37 undefined on input line 3560. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tinit' on page 37 un defined on input line 3568. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tinit' on page 37 undefine d on input line 3568. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-init-step' on page 3 7 undefined on input line 3568. LaTeX Warning: Reference `user-guide/mdp-options:mdp-init-step' on page 37 unde fined on input line 3568. LaTeX Warning: Hyper reference `onlinehelp/gmx-genrestr:gmx-genrestr' on page 3 7 undefined on input line 3587. LaTeX Warning: Reference `onlinehelp/gmx-genrestr:gmx-genrestr' on page 37 unde fined on input line 3587. LaTeX Warning: Hyper reference `user-guide/managing-simulations:managing-long-s imulations' on page 37 undefined on input line 3594. LaTeX Warning: Reference `user-guide/managing-simulations:managing-long-simulat ions' on page 37 undefined on input line 3594. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 37 u ndefined on input line 3595. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 37 undefin ed on input line 3595. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 37 u ndefined on input line 3596. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 37 undefin ed on input line 3596. LaTeX Warning: Hyper reference `onlinehelp/gmx-convert-tpr:gmx-convert-tpr' on page 37 undefined on input line 3596. LaTeX Warning: Reference `onlinehelp/gmx-convert-tpr:gmx-convert-tpr' on page 3 7 undefined on input line 3596. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 37 unde fined on input line 3603. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 37 undefined on input line 3603. LaTeX Warning: Hyper reference `user-guide/mdrun-features:single-point-energy' on page 37 undefined on input line 3604. LaTeX Warning: Reference `user-guide/mdrun-features:single-point-energy' on pag e 37 undefined on input line 3604. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-md' on page 37 undef ined on input line 3620. LaTeX Warning: Reference `user-guide/terminology:gmx-md' on page 37 undefined o n input line 3620. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-force-field' on page 37 undefined on input line 3624. LaTeX Warning: Reference `user-guide/terminology:gmx-force-field' on page 37 un defined on input line 3624. [37] LaTeX Warning: Hyper reference `user-guide/terminology:gmx-force-field' on page 38 undefined on input line 3635. LaTeX Warning: Reference `user-guide/terminology:gmx-force-field' on page 38 un defined on input line 3635. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 38 u ndefined on input line 3653. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 38 undefin ed on input line 3653. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 38 u ndefined on input line 3655. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 38 undefin ed on input line 3655. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 38 un defined on input line 3656. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 38 undefine d on input line 3656. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-pbc' on page 38 unde fined on input line 3664. LaTeX Warning: Reference `user-guide/terminology:gmx-pbc' on page 38 undefined on input line 3664. LaTeX Warning: Hyper reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 38 undefined on input line 3665. LaTeX Warning: Reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 38 undefi ned on input line 3665. LaTeX Warning: Hyper reference `user-guide/floating-point:gmx-floating-point' o n page 38 undefined on input line 3673. LaTeX Warning: Reference `user-guide/floating-point:gmx-floating-point' on page 38 undefined on input line 3673. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-force-field' on page 38 undefined on input line 3688. LaTeX Warning: Reference `user-guide/terminology:gmx-force-field' on page 38 un defined on input line 3688. [38] LaTeX Warning: Hyper reference `user-guide/terminology:gmx-md' on page 39 undef ined on input line 3754. LaTeX Warning: Reference `user-guide/terminology:gmx-md' on page 39 undefined o n input line 3754. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-force-field' on page 39 undefined on input line 3755. LaTeX Warning: Reference `user-guide/terminology:gmx-force-field' on page 39 un defined on input line 3755. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 39 u ndefined on input line 3760. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 39 undefin ed on input line 3760. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-force-field' on page 39 undefined on input line 3813. LaTeX Warning: Reference `user-guide/terminology:gmx-force-field' on page 39 un defined on input line 3813. [39] LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 40 u ndefined on input line 3863. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 40 undefin ed on input line 3863. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 40 u ndefined on input line 3894. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 40 undefin ed on input line 3894. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-integrator-ste ep' on page 40 undefined on input line 3922. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-integrator-steep' on page 40 undefined on input line 3922. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-integrator-md' on page 40 undefined on input line 3950. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-integrator-md' on pa ge 40 undefined on input line 3950. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-integrator-md' on page 40 undefined on input line 3958. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-integrator-md' on pa ge 40 undefined on input line 3958. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-integrator-md- vv' on page 40 undefined on input line 3973. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-integrator-md-vv' on page 40 undefined on input line 3973. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-integrator-md' on page 40 undefined on input line 3975. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-integrator-md' on pa ge 40 undefined on input line 3975. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tc-grps' on page 40 undefined on input line 3996. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tc-grps' on page 40 undefi ned on input line 3996. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-ref-t' on page 40 un defined on input line 3997. LaTeX Warning: Reference `user-guide/mdp-options:mdp-ref-t' on page 40 undefine d on input line 3997. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tau-t' on page 40 un defined on input line 3998. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tau-t' on page 40 undefine d on input line 3998. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tcoupl' on page 40 u ndefined on input line 3998. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tcoupl' on page 40 undefin ed on input line 3998. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nsttcouple' on page 40 undefined on input line 3998. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nsttcouple' on page 40 und efined on input line 3998. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-ld-seed' on page 40 undefined on input line 4000. LaTeX Warning: Reference `user-guide/mdp-options:mdp-ld-seed' on page 40 undefi ned on input line 4000. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tau-t' on page 40 un defined on input line 4001. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tau-t' on page 40 undefine d on input line 4001. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tau-t' on page 40 un defined on input line 4005. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tau-t' on page 40 undefine d on input line 4005. [40] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-bd-fric' on page 41 undefined on input line 4020. LaTeX Warning: Reference `user-guide/mdp-options:mdp-bd-fric' on page 41 undefi ned on input line 4020. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-ref-t' on page 41 un defined on input line 4020. LaTeX Warning: Reference `user-guide/mdp-options:mdp-ref-t' on page 41 undefine d on input line 4020. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-bd-fric' on page 41 undefined on input line 4021. LaTeX Warning: Reference `user-guide/mdp-options:mdp-bd-fric' on page 41 undefi ned on input line 4021. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tau-t' on page 41 un defined on input line 4022. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tau-t' on page 41 undefine d on input line 4022. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-integrator-sd' on page 41 undefined on input line 4023. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-integrator-sd' on pa ge 41 undefined on input line 4023. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-ld-seed' on page 41 undefined on input line 4024. LaTeX Warning: Reference `user-guide/mdp-options:mdp-ld-seed' on page 41 undefi ned on input line 4024. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-emstep' on page 41 u ndefined on input line 4038. LaTeX Warning: Reference `user-guide/mdp-options:mdp-emstep' on page 41 undefin ed on input line 4038. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-emtol' on page 41 un defined on input line 4039. LaTeX Warning: Reference `user-guide/mdp-options:mdp-emtol' on page 41 undefine d on input line 4039. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-emtol' on page 41 un defined on input line 4053. LaTeX Warning: Reference `user-guide/mdp-options:mdp-emtol' on page 41 undefine d on input line 4053. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstcgsteep' on page 41 undefined on input line 4055. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstcgsteep' on page 41 und efined on input line 4055. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 41 u ndefined on input line 4087. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 41 undefin ed on input line 4087. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nsteps' on page 41 u ndefined on input line 4104. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nsteps' on page 41 undefin ed on input line 4104. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstlist' on page 41 undefined on input line 4106. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstlist' on page 41 undefi ned on input line 4106. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstlist' on page 41 undefined on input line 4107. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstlist' on page 41 undefi ned on input line 4107. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rtpi' on page 41 und efined on input line 4108. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rtpi' on page 41 undefined on input line 4108. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-ld-seed' on page 41 undefined on input line 4112. LaTeX Warning: Reference `user-guide/mdp-options:mdp-ld-seed' on page 41 undefi ned on input line 4112. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-ref-t' on page 41 un defined on input line 4113. LaTeX Warning: Reference `user-guide/mdp-options:mdp-ref-t' on page 41 undefine d on input line 4113. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-integrator-tpi ' on page 41 undefined on input line 4136. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-integrator-tpi' on p age 41 undefined on input line 4136. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rtpi' on page 41 und efined on input line 4141. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rtpi' on page 41 undefined on input line 4141. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstlist' on page 41 undefined on input line 4143. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstlist' on page 41 undefi ned on input line 4143. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-integrator-tpi c' on page 41 undefined on input line 4144. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-integrator-tpic' on page 41 undefined on input line 4144. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-integrator-tpi c' on page 41 undefined on input line 4145. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-integrator-tpic' on page 41 undefined on input line 4145. [41] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-QMMM-grps' on page 4 2 undefined on input line 4164. LaTeX Warning: Reference `user-guide/mdp-options:mdp-QMMM-grps' on page 42 unde fined on input line 4164. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tinit' on page 42 un defined on input line 4227. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tinit' on page 42 undefine d on input line 4227. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-dt' on page 42 undef ined on input line 4227. LaTeX Warning: Reference `user-guide/mdp-options:mdp-dt' on page 42 undefined o n input line 4227. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-init-step' on page 4 2 undefined on input line 4228. LaTeX Warning: Reference `user-guide/mdp-options:mdp-init-step' on page 42 unde fined on input line 4228. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-init-lambda' on page 42 undefined on input line 4229. LaTeX Warning: Reference `user-guide/mdp-options:mdp-init-lambda' on page 42 un defined on input line 4229. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-delta-lambda' on pag e 42 undefined on input line 4229. LaTeX Warning: Reference `user-guide/mdp-options:mdp-delta-lambda' on page 42 u ndefined on input line 4229. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-init-step' on page 4 2 undefined on input line 4230. LaTeX Warning: Reference `user-guide/mdp-options:mdp-init-step' on page 42 unde fined on input line 4230. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-init-step' on page 4 2 undefined on input line 4232. LaTeX Warning: Reference `user-guide/mdp-options:mdp-init-step' on page 42 unde fined on input line 4232. LaTeX Warning: Hyper reference `onlinehelp/gmx-convert-tpr:gmx-convert-tpr' on page 42 undefined on input line 4233. LaTeX Warning: Reference `onlinehelp/gmx-convert-tpr:gmx-convert-tpr' on page 4 2 undefined on input line 4233. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-mts-level2-forces' o n page 42 undefined on input line 4286. LaTeX Warning: Reference `user-guide/mdp-options:mdp-mts-level2-forces' on page 42 undefined on input line 4286. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-mts-level2-factor' o n page 42 undefined on input line 4286. LaTeX Warning: Reference `user-guide/mdp-options:mdp-mts-level2-factor' on page 42 undefined on input line 4286. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-integrator-md' on page 42 undefined on input line 4288. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-integrator-md' on pa ge 42 undefined on input line 4288. Underfull \hbox (badness 10000) in paragraph at lines 4283--4289 \T1/ptm/m/n/10 Use a mul-ti-ple timing-stepping in-te-gra-tor to eval-u-ate som e forces, as spec-i-fied by LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-mts-level2-factor' o n page 42 undefined on input line 4321. LaTeX Warning: Reference `user-guide/mdp-options:mdp-mts-level2-factor' on page 42 undefined on input line 4321. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-constraints-h- bonds' on page 42 undefined on input line 4363. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-constraints-h-bonds' on page 42 undefined on input line 4363. [42] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstcomm' on page 43 undefined on input line 4411. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstcomm' on page 43 undefi ned on input line 4411. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstcomm' on page 43 undefined on input line 4413. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstcomm' on page 43 undefi ned on input line 4413. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-bd-fric' on page 43 undefined on input line 4476. LaTeX Warning: Reference `user-guide/mdp-options:mdp-bd-fric' on page 43 undefi ned on input line 4476. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tau-t' on page 43 un defined on input line 4478. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tau-t' on page 43 undefine d on input line 4478. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-ld-seed' on page 43 undefined on input line 4493. LaTeX Warning: Reference `user-guide/mdp-options:mdp-ld-seed' on page 43 undefi ned on input line 4493. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-ld-seed' on page 43 undefined on input line 4495. LaTeX Warning: Reference `user-guide/mdp-options:mdp-ld-seed' on page 43 undefi ned on input line 4495. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-emtol' on page 43 un defined on input line 4570. LaTeX Warning: Reference `user-guide/mdp-options:mdp-emtol' on page 43 undefine d on input line 4570. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-niter' on page 43 un defined on input line 4571. LaTeX Warning: Reference `user-guide/mdp-options:mdp-niter' on page 43 undefine d on input line 4571. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-emtol' on page 43 un defined on input line 4572. LaTeX Warning: Reference `user-guide/mdp-options:mdp-emtol' on page 43 undefine d on input line 4572. [43] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-integrator-tpi ' on page 44 undefined on input line 4623. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-integrator-tpi' on p age 44 undefined on input line 4623. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-integrator-tpi c' on page 44 undefined on input line 4623. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-integrator-tpic' on page 44 undefined on input line 4623. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 44 u ndefined on input line 4641. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 44 undefin ed on input line 4641. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 44 u ndefined on input line 4658. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 44 undefin ed on input line 4658. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 44 u ndefined on input line 4675. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 44 undefin ed on input line 4675. LaTeX Warning: Hyper reference `reference-manual/file-formats:edr' on page 44 u ndefined on input line 4725. LaTeX Warning: Reference `reference-manual/file-formats:edr' on page 44 undefin ed on input line 4725. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstcalcenergy' on pa ge 44 undefined on input line 4726. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstcalcenergy' on page 44 undefined on input line 4726. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstcalcenergy' on pa ge 44 undefined on input line 4727. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstcalcenergy' on page 44 undefined on input line 4727. LaTeX Warning: Hyper reference `onlinehelp/gmx-energy:gmx-energy' on page 44 un defined on input line 4728. LaTeX Warning: Reference `onlinehelp/gmx-energy:gmx-energy' on page 44 undefine d on input line 4728. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstenergy' on page 4 4 undefined on input line 4729. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstenergy' on page 44 unde fined on input line 4729. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 44 u ndefined on input line 4744. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 44 undefin ed on input line 4744. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstxout-compressed' on page 44 undefined on input line 4774. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstxout-compressed' on pag e 44 undefined on input line 4774. [44] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-verlet-buffer-tolera nce' on page 45 undefined on input line 4812. LaTeX Warning: Reference `user-guide/mdp-options:mdp-verlet-buffer-tolerance' o n page 45 undefined on input line 4812. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rlist' on page 45 un defined on input line 4813. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rlist' on page 45 undefine d on input line 4813. Underfull \hbox (badness 5862) in paragraph at lines 4809--4815 \T1/ptm/m/n/10 Gen-er-ate a pair list with buffer-ing. The buffer size is au-to -mat-i-cally set based on LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-verlet-buffer-tolera nce' on page 45 undefined on input line 4861. LaTeX Warning: Reference `user-guide/mdp-options:mdp-verlet-buffer-tolerance' o n page 45 undefined on input line 4861. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstlist' on page 45 undefined on input line 4861. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstlist' on page 45 undefi ned on input line 4861. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 45 unde fined on input line 4862. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 45 undefined on input line 4862. Underfull \hbox (badness 10000) in paragraph at lines 4858--4868 \T1/ptm/m/n/10 In-ter-val be-tween steps that up-date the neigh-bor list. When dy-nam-ics and LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstlist' on page 45 undefined on input line 4933. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstlist' on page 45 undefi ned on input line 4933. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstlist' on page 45 undefined on input line 4935. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstlist' on page 45 undefi ned on input line 4935. LaTeX Warning: Hyper reference `user-guide/mdp-options:walls' on page 45 undefi ned on input line 4949. LaTeX Warning: Reference `user-guide/mdp-options:walls' on page 45 undefined on input line 4949. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rlist' on page 45 un defined on input line 5011. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rlist' on page 45 undefine d on input line 5011. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstlist' on page 45 undefined on input line 5012. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstlist' on page 45 undefi ned on input line 5012. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstlist' on page 45 undefined on input line 5015. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstlist' on page 45 undefi ned on input line 5015. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rlist' on page 45 un defined on input line 5017. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rlist' on page 45 undefine d on input line 5017. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstlist' on page 45 undefined on input line 5021. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstlist' on page 45 undefi ned on input line 5021. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-dt' on page 45 undef ined on input line 5021. LaTeX Warning: Reference `user-guide/mdp-options:mdp-dt' on page 45 undefined o n input line 5021. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-verlet-buffer-tolera nce' on page 45 undefined on input line 5034. LaTeX Warning: Reference `user-guide/mdp-options:mdp-verlet-buffer-tolerance' o n page 45 undefined on input line 5034. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rlist' on page 45 un defined on input line 5034. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rlist' on page 45 undefine d on input line 5034. [45] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-verlet-buffer-tolera nce' on page 46 undefined on input line 5051. LaTeX Warning: Reference `user-guide/mdp-options:mdp-verlet-buffer-tolerance' o n page 46 undefined on input line 5051. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rvdw' on page 46 und efined on input line 5054. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rvdw' on page 46 undefined on input line 5054. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-verlet-buffer-tolera nce' on page 46 undefined on input line 5074. LaTeX Warning: Reference `user-guide/mdp-options:mdp-verlet-buffer-tolerance' o n page 46 undefined on input line 5074. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-verlet-buffer-pressu re-tolerance' on page 46 undefined on input line 5075. LaTeX Warning: Reference `user-guide/mdp-options:mdp-verlet-buffer-pressure-tol erance' on page 46 undefined on input line 5075. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rlist' on page 46 un defined on input line 5076. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rlist' on page 46 undefine d on input line 5076. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 46 un defined on input line 5080. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 46 undefine d on input line 5080. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rlist' on page 46 un defined on input line 5082. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rlist' on page 46 undefine d on input line 5082. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rlist' on page 46 un defined on input line 5105. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rlist' on page 46 undefine d on input line 5105. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rcoulomb' on page 46 undefined on input line 5106. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rcoulomb' on page 46 undef ined on input line 5106. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rlist' on page 46 un defined on input line 5106. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rlist' on page 46 undefine d on input line 5106. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rcoulomb' on page 46 undefined on input line 5107. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rcoulomb' on page 46 undef ined on input line 5107. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-coulomb-modifier' on page 46 undefined on input line 5108. LaTeX Warning: Reference `user-guide/mdp-options:mdp-coulomb-modifier' on page 46 undefined on input line 5108. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rcoulomb' on page 46 undefined on input line 5126. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rcoulomb' on page 46 undef ined on input line 5126. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rlist' on page 46 un defined on input line 5126. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rlist' on page 46 undefine d on input line 5126. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rlist' on page 46 un defined on input line 5127. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rlist' on page 46 undefine d on input line 5127. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rcoulomb' on page 46 undefined on input line 5127. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rcoulomb' on page 46 undef ined on input line 5127. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-fourierspacing' on p age 46 undefined on input line 5129. LaTeX Warning: Reference `user-guide/mdp-options:mdp-fourierspacing' on page 46 undefined on input line 5129. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-ewald-rtol' on page 46 undefined on input line 5130. LaTeX Warning: Reference `user-guide/mdp-options:mdp-ewald-rtol' on page 46 und efined on input line 5130. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-fourierspacing' on p age 46 undefined on input line 5151. LaTeX Warning: Reference `user-guide/mdp-options:mdp-fourierspacing' on page 46 undefined on input line 5151. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pme-order' on page 4 6 undefined on input line 5152. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pme-order' on page 46 unde fined on input line 5152. [46] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rcoulomb' on page 47 undefined on input line 5188. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rcoulomb' on page 47 undef ined on input line 5188. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rlist' on page 47 un defined on input line 5188. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rlist' on page 47 undefine d on input line 5188. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rvdw' on page 47 und efined on input line 5188. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rvdw' on page 47 undefined on input line 5188. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-epsilon-rf' on page 47 undefined on input line 5190. LaTeX Warning: Reference `user-guide/mdp-options:mdp-epsilon-rf' on page 47 und efined on input line 5190. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-epsilon-rf' on page 47 undefined on input line 5191. LaTeX Warning: Reference `user-guide/mdp-options:mdp-epsilon-rf' on page 47 und efined on input line 5191. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 47 unde fined on input line 5205. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 47 undefined on input line 5205. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 47 unde fined on input line 5207. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 47 undefined on input line 5207. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-vdwtype' on page 47 undefined on input line 5214. LaTeX Warning: Reference `user-guide/mdp-options:mdp-vdwtype' on page 47 undefi ned on input line 5214. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-table-extension' on page 47 undefined on input line 5217. LaTeX Warning: Reference `user-guide/mdp-options:mdp-table-extension' on page 4 7 undefined on input line 5217. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rcoulomb' on page 47 undefined on input line 5238. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rcoulomb' on page 47 undef ined on input line 5238. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rlist' on page 47 un defined on input line 5239. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rlist' on page 47 undefine d on input line 5239. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rcoulomb' on page 47 undefined on input line 5254. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rcoulomb' on page 47 undef ined on input line 5254. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rlist' on page 47 un defined on input line 5255. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rlist' on page 47 undefine d on input line 5255. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 47 unde fined on input line 5256. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 47 undefined on input line 5256. [47] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 48 unde fined on input line 5347. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 48 undefined on input line 5347. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rlist' on page 48 un defined on input line 5401. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rlist' on page 48 undefine d on input line 5401. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rvdw' on page 48 und efined on input line 5402. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rvdw' on page 48 undefined on input line 5402. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rlist' on page 48 un defined on input line 5402. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rlist' on page 48 undefine d on input line 5402. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rvdw' on page 48 und efined on input line 5402. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rvdw' on page 48 undefined on input line 5402. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-fourierspacing' on p age 48 undefined on input line 5416. LaTeX Warning: Reference `user-guide/mdp-options:mdp-fourierspacing' on page 48 undefined on input line 5416. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pme-order' on page 4 8 undefined on input line 5418. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pme-order' on page 48 unde fined on input line 5418. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-ewald-rtol-lj' on pa ge 48 undefined on input line 5419. LaTeX Warning: Reference `user-guide/mdp-options:mdp-ewald-rtol-lj' on page 48 undefined on input line 5419. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-lj-pme-comb-rule' on page 48 undefined on input line 5421. LaTeX Warning: Reference `user-guide/mdp-options:mdp-lj-pme-comb-rule' on page 48 undefined on input line 5421. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-vdwtype-Cut-of f' on page 48 undefined on input line 5435. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-vdwtype-Cut-off' on page 48 undefined on input line 5435. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-vdw-modifier-F orce-switch' on page 48 undefined on input line 5435. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-vdw-modifier-Force-s witch' on page 48 undefined on input line 5435. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rvdw-switch' on page 48 undefined on input line 5437. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rvdw-switch' on page 48 un defined on input line 5437. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rvdw' on page 48 und efined on input line 5438. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rvdw' on page 48 undefined on input line 5438. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-vdwtype-Cut-of f' on page 48 undefined on input line 5452. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-vdwtype-Cut-off' on page 48 undefined on input line 5452. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-vdw-modifier-P otential-switch' on page 48 undefined on input line 5452. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-vdw-modifier-Potenti al-switch' on page 48 undefined on input line 5452. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rvdw-switch' on page 48 undefined on input line 5453. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rvdw-switch' on page 48 un defined on input line 5453. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rvdw' on page 48 und efined on input line 5454. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rvdw' on page 48 undefined on input line 5454. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-coulombtype-Us er' on page 48 undefined on input line 5472. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-coulombtype-User' on page 48 undefined on input line 5472. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rvdw' on page 48 und efined on input line 5474. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rvdw' on page 48 undefined on input line 5474. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-coulombtype' on page 48 undefined on input line 5475. LaTeX Warning: Reference `user-guide/mdp-options:mdp-coulombtype' on page 48 un defined on input line 5475. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rvdw-switch' on page 48 undefined on input line 5529. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rvdw-switch' on page 48 un defined on input line 5529. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rvdw' on page 48 und efined on input line 5530. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rvdw' on page 48 undefined on input line 5530. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rvdw-switch' on page 48 undefined on input line 5548. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rvdw-switch' on page 48 un defined on input line 5548. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rvdw' on page 48 und efined on input line 5548. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rvdw' on page 48 undefined on input line 5548. [48] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-energygrps' on page 49 undefined on input line 5671. LaTeX Warning: Reference `user-guide/mdp-options:mdp-energygrps' on page 49 und efined on input line 5671. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 49 unde fined on input line 5673. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 49 undefined on input line 5673. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-fourier-nx' on page 49 undefined on input line 5699. LaTeX Warning: Reference `user-guide/mdp-options:mdp-fourier-nx' on page 49 und efined on input line 5699. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rcoulomb' on page 49 undefined on input line 5704. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rcoulomb' on page 49 undef ined on input line 5704. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 49 unde fined on input line 5704. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 49 undefined on input line 5704. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-fourierspacing' on p age 49 undefined on input line 5740. LaTeX Warning: Reference `user-guide/mdp-options:mdp-fourierspacing' on page 49 undefined on input line 5740. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rcoulomb' on page 49 undefined on input line 5742. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rcoulomb' on page 49 undef ined on input line 5742. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 49 unde fined on input line 5743. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 49 undefined on input line 5743. [49] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rcoulomb' on page 50 undefined on input line 5778. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rcoulomb' on page 50 undef ined on input line 5778. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-ewald-rtol' on page 50 undefined on input line 5778. LaTeX Warning: Reference `user-guide/mdp-options:mdp-ewald-rtol' on page 50 und efined on input line 5778. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-ewald-rtol-lj' on pa ge 50 undefined on input line 5794. LaTeX Warning: Reference `user-guide/mdp-options:mdp-ewald-rtol-lj' on page 50 undefined on input line 5794. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rvdw' on page 50 und efined on input line 5796. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rvdw' on page 50 undefined on input line 5796. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-ewald-rtol' on page 50 undefined on input line 5796. LaTeX Warning: Reference `user-guide/mdp-options:mdp-ewald-rtol' on page 50 und efined on input line 5796. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 50 un defined on input line 5924. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 50 undefine d on input line 5924. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-ensemble-temperature ' on page 50 undefined on input line 5942. LaTeX Warning: Reference `user-guide/mdp-options:mdp-ensemble-temperature' on p age 50 undefined on input line 5942. [50] Underfull \hbox (badness 10000) in paragraph at lines 5989--5994 []\T1/ptm/m/n/10 The en-sem-ble tem-per-a-ture for the sys-tem. The in-put valu e is only used with LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-ref-t' on page 51 un defined on input line 6027. LaTeX Warning: Reference `user-guide/mdp-options:mdp-ref-t' on page 51 undefine d on input line 6027. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tau-t' on page 51 un defined on input line 6028. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tau-t' on page 51 undefine d on input line 6028. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tc-grps' on page 51 undefined on input line 6029. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tc-grps' on page 51 undefi ned on input line 6029. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tau-t' on page 51 un defined on input line 6047. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tau-t' on page 51 undefine d on input line 6047. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tau-t' on page 51 un defined on input line 6065. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tau-t' on page 51 undefine d on input line 6065. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tau-t' on page 51 un defined on input line 6084. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tau-t' on page 51 undefine d on input line 6084. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tau-t' on page 51 un defined on input line 6102. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tau-t' on page 51 undefine d on input line 6102. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-ld-seed' on page 51 undefined on input line 6104. LaTeX Warning: Reference `user-guide/mdp-options:mdp-ld-seed' on page 51 undefi ned on input line 6104. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tau-t' on page 51 un defined on input line 6105. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tau-t' on page 51 undefine d on input line 6105. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nsttcouple' on page 51 undefined on input line 6125. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nsttcouple' on page 51 und efined on input line 6125. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nsttcouple' on page 51 undefined on input line 6130. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nsttcouple' on page 51 und efined on input line 6130. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-integrator-md' on page 51 undefined on input line 6145. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-integrator-md' on pa ge 51 undefined on input line 6145. LaTeX Warning: Hyper reference `reference-manual/file-formats:edr' on page 51 u ndefined on input line 6147. LaTeX Warning: Reference `reference-manual/file-formats:edr' on page 51 undefin ed on input line 6147. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-print-nose-hoover-ch ain-variables' on page 51 undefined on input line 6148. LaTeX Warning: Reference `user-guide/mdp-options:mdp-print-nose-hoover-chain-va riables' on page 51 undefined on input line 6148. [51] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tc-grps' on page 52 undefined on input line 6213. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tc-grps' on page 52 undefi ned on input line 6213. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tc-grps' on page 52 undefined on input line 6228. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tc-grps' on page 52 undefi ned on input line 6228. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tau-p' on page 52 un defined on input line 6265. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tau-p' on page 52 undefine d on input line 6265. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstpcouple' on page 52 undefined on input line 6265. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstpcouple' on page 52 und efined on input line 6265. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tau-p' on page 52 un defined on input line 6283. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tau-p' on page 52 undefine d on input line 6283. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstpcouple' on page 52 undefined on input line 6284. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstpcouple' on page 52 und efined on input line 6284. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tau-p' on page 52 un defined on input line 6302. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tau-p' on page 52 undefine d on input line 6302. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-integrator-md- vv' on page 52 undefined on input line 6324. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-integrator-md-vv' on page 52 undefined on input line 6324. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-integrator-md- vv-avek' on page 52 undefined on input line 6324. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-integrator-md-vv-ave k' on page 52 undefined on input line 6324. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tau-p' on page 52 un defined on input line 6326. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tau-p' on page 52 undefine d on input line 6326. Underfull \hbox (badness 5064) in paragraph at lines 6321--6334 \T1/ptm/m/n/10 Martyna-Tuckerman-Tobias-Klein im-ple-men-ta-tion, only use-able with \T1/pcr/m/sl/10 integrator=md[]vv LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-compressibility' on page 52 undefined on input line 6350. LaTeX Warning: Reference `user-guide/mdp-options:mdp-compressibility' on page 5 2 undefined on input line 6350. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-ref-p' on page 52 un defined on input line 6351. LaTeX Warning: Reference `user-guide/mdp-options:mdp-ref-p' on page 52 undefine d on input line 6351. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tau-p' on page 52 un defined on input line 6351. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tau-p' on page 52 undefine d on input line 6351. [52] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tau-p' on page 53 un defined on input line 6362. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tau-p' on page 53 undefine d on input line 6362. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-compressibility' on page 53 undefined on input line 6362. LaTeX Warning: Reference `user-guide/mdp-options:mdp-compressibility' on page 5 3 undefined on input line 6362. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-ref-p' on page 53 un defined on input line 6363. LaTeX Warning: Reference `user-guide/mdp-options:mdp-ref-p' on page 53 undefine d on input line 6363. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-compressibility' on page 53 undefined on input line 6379. LaTeX Warning: Reference `user-guide/mdp-options:mdp-compressibility' on page 5 3 undefined on input line 6379. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-ref-p' on page 53 un defined on input line 6379. LaTeX Warning: Reference `user-guide/mdp-options:mdp-ref-p' on page 53 undefine d on input line 6379. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-ref-p' on page 53 un defined on input line 6414. LaTeX Warning: Reference `user-guide/mdp-options:mdp-ref-p' on page 53 undefine d on input line 6414. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-compressibility' on page 53 undefined on input line 6417. LaTeX Warning: Reference `user-guide/mdp-options:mdp-compressibility' on page 5 3 undefined on input line 6417. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstpcouple' on page 53 undefined on input line 6439. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstpcouple' on page 53 und efined on input line 6439. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nsttcouple' on page 53 undefined on input line 6444. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nsttcouple' on page 53 und efined on input line 6444. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pcoupltype' on page 53 undefined on input line 6476. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pcoupltype' on page 53 und efined on input line 6476. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pcoupltype' on page 53 undefined on input line 6491. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pcoupltype' on page 53 und efined on input line 6491. LaTeX Warning: Hyper reference `reference-manual/functions/restraints:reference -manual-position-restraints' on page 53 undefined on input line 6513. LaTeX Warning: Reference `reference-manual/functions/restraints:reference-manua l-position-restraints' on page 53 undefined on input line 6513. LaTeX Warning: Hyper reference `reference-manual/functions/restraints:reference -manual-position-restraints' on page 53 undefined on input line 6549. LaTeX Warning: Reference `reference-manual/functions/restraints:reference-manua l-position-restraints' on page 53 undefined on input line 6549. [53] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-annealing-npoints' o n page 54 undefined on input line 6656. LaTeX Warning: Reference `user-guide/mdp-options:mdp-annealing-npoints' on page 54 undefined on input line 6656. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-annealing-npoints' o n page 54 undefined on input line 6671. LaTeX Warning: Reference `user-guide/mdp-options:mdp-annealing-npoints' on page 54 undefined on input line 6671. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 54 un defined on input line 6689. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 54 undefine d on input line 6689. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 54 un defined on input line 6723. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 54 undefine d on input line 6723. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-gen-temp' on page 54 undefined on input line 6724. LaTeX Warning: Reference `user-guide/mdp-options:mdp-gen-temp' on page 54 undef ined on input line 6724. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-gen-seed' on page 54 undefined on input line 6725. LaTeX Warning: Reference `user-guide/mdp-options:mdp-gen-seed' on page 54 undef ined on input line 6725. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-integrator-md' on page 54 undefined on input line 6726. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-integrator-md' on pa ge 54 undefined on input line 6726. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-gen-seed' on page 54 undefined on input line 6758. LaTeX Warning: Reference `user-guide/mdp-options:mdp-gen-seed' on page 54 undef ined on input line 6758. [54] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-lincs-order' on page 55 undefined on input line 6870. LaTeX Warning: Reference `user-guide/mdp-options:mdp-lincs-order' on page 55 un defined on input line 6870. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-lincs-iter' on page 55 undefined on input line 6874. LaTeX Warning: Reference `user-guide/mdp-options:mdp-lincs-iter' on page 55 und efined on input line 6874. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstlog' on page 55 u ndefined on input line 6876. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstlog' on page 55 undefin ed on input line 6876. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-lincs-warnangle' on page 55 undefined on input line 6877. LaTeX Warning: Reference `user-guide/mdp-options:mdp-lincs-warnangle' on page 5 5 undefined on input line 6877. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-shake-tol' on page 5 5 undefined on input line 6894. LaTeX Warning: Reference `user-guide/mdp-options:mdp-shake-tol' on page 55 unde fined on input line 6894. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-lincs-order' on page 55 undefined on input line 6980. LaTeX Warning: Reference `user-guide/mdp-options:mdp-lincs-order' on page 55 un defined on input line 6980. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-lincs-order' on page 55 undefined on input line 6982. LaTeX Warning: Reference `user-guide/mdp-options:mdp-lincs-order' on page 55 un defined on input line 6982. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-lincs-iter' on page 55 undefined on input line 6982. LaTeX Warning: Reference `user-guide/mdp-options:mdp-lincs-iter' on page 55 und efined on input line 6982. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-lincs-iter' on page 55 undefined on input line 6983. LaTeX Warning: Reference `user-guide/mdp-options:mdp-lincs-iter' on page 55 und efined on input line 6983. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-lincs-order' on page 55 undefined on input line 6984. LaTeX Warning: Reference `user-guide/mdp-options:mdp-lincs-order' on page 55 un defined on input line 6984. [55] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pbc' on page 56 unde fined on input line 7088. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pbc' on page 56 undefined on input line 7088. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-wall-atomtype' on pa ge 56 undefined on input line 7093. LaTeX Warning: Reference `user-guide/mdp-options:mdp-wall-atomtype' on page 56 undefined on input line 7093. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nwall' on page 56 un defined on input line 7094. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nwall' on page 56 undefine d on input line 7094. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-energygrp-table' on page 56 undefined on input line 7173. LaTeX Warning: Reference `user-guide/mdp-options:mdp-energygrp-table' on page 5 6 undefined on input line 7173. [56] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-wall-type' on page 5 7 undefined on input line 7196. LaTeX Warning: Reference `user-guide/mdp-options:mdp-wall-type' on page 57 unde fined on input line 7196. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nwall' on page 57 un defined on input line 7228. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nwall' on page 57 undefine d on input line 7228. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-ewald-geometry' on p age 57 undefined on input line 7228. LaTeX Warning: Reference `user-guide/mdp-options:mdp-ewald-geometry' on page 57 undefined on input line 7228. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-ncoords' on pag e 57 undefined on input line 7241. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-ncoords' on page 57 u ndefined on input line 7241. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 57 u ndefined on input line 7241. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 57 undefin ed on input line 7241. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-vec' on page 57 undefined on input line 7243. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-vec' on page 5 7 undefined on input line 7243. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 57 u ndefined on input line 7263. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 57 undefin ed on input line 7263. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-pull-coord1-ge ometry-cylinder' on page 57 undefined on input line 7295. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-pull-coord1-geometry -cylinder' on page 57 undefined on input line 7295. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-dim' on page 57 undefined on input line 7417. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-dim' on page 5 7 undefined on input line 7417. [57] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-group1-pbcatom' on page 58 undefined on input line 7470. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-group1-pbcatom' on pa ge 58 undefined on input line 7470. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-group1-pbcatom' on page 58 undefined on input line 7486. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-group1-pbcatom' on pa ge 58 undefined on input line 7486. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-group1-pbcatom' on page 58 undefined on input line 7650. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-group1-pbcatom' on pa ge 58 undefined on input line 7650. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 58 un defined on input line 7652. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 58 undefine d on input line 7652. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-geometry ' on page 58 undefined on input line 7655. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-geometry' on p age 58 undefined on input line 7655. [58] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-init' on page 59 undefined on input line 7711. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-init' on page 59 undefined on input line 7711. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-rate' on page 59 undefined on input line 7712. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-rate' on page 59 undefined on input line 7712. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-init' on page 59 undefined on input line 7725. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-init' on page 59 undefined on input line 7725. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-init' on page 59 undefined on input line 7739. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-init' on page 59 undefined on input line 7739. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-pull-coord1-ty pe-external-potential' on page 59 undefined on input line 7771. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-pull-coord1-type-ext ernal-potential' on page 59 undefined on input line 7771. Underfull \hbox (badness 10000) in paragraph at lines 7768--7772 \T1/ptm/m/n/10 The name of the ex-ter-nal mod-ule that pro-vides the po-ten-tia l for the case where LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-dim' on page 59 undefined on input line 7792. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-dim' on page 5 9 undefined on input line 7792. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-vec' on page 59 undefined on input line 7805. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-vec' on page 5 9 undefined on input line 7805. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-pull-coord1-ge ometry-direction' on page 59 undefined on input line 7818. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-pull-coord1-geometry -direction' on page 59 undefined on input line 7818. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-pull-coord1-ge ometry-direction' on page 59 undefined on input line 7837. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-pull-coord1-geometry -direction' on page 59 undefined on input line 7837. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-groups' on page 59 undefined on input line 7840. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-groups' on pag e 59 undefined on input line 7840. [59] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-vec' on page 60 undefined on input line 7860. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-vec' on page 6 0 undefined on input line 7860. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-groups' on page 60 undefined on input line 7861. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-groups' on pag e 60 undefined on input line 7861. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-vec' on page 60 undefined on input line 7863. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-vec' on page 6 0 undefined on input line 7863. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-cylinder-r' on page 60 undefined on input line 7864. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-cylinder-r' on page 6 0 undefined on input line 7864. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-cylinder-r' on page 60 undefined on input line 7866. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-cylinder-r' on page 6 0 undefined on input line 7866. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-pull-coord1-ge ometry-angle' on page 60 undefined on input line 7903. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-pull-coord1-geometry -angle' on page 60 undefined on input line 7903. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-vec' on page 60 undefined on input line 7903. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-vec' on page 6 0 undefined on input line 7903. Underfull \hbox (badness 7186) in paragraph at lines 7901--7905 \T1/ptm/m/n/10 As \T1/pcr/m/sl/10 pull[]coord1[]geometry=angle \T1/ptm/m/n/10 ( page []) but the sec-ond vec-tor is given by LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-expressi on' on page 60 undefined on input line 7935. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-expression' on page 60 undefined on input line 7935. Underfull \hbox (badness 10000) in paragraph at lines 7933--7939 \T1/ptm/m/n/10 Trans-forms other pull co-or-di-nates us-ing a math-e-mat-i-cal ex-pres-sion de-fined by LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-pull-coord1-ge ometry-transformation' on page 60 undefined on input line 7960. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-pull-coord1-geometry -transformation' on page 60 undefined on input line 7960. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-pull-coord1-ge ometry-transformation' on page 60 undefined on input line 7978. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-pull-coord1-geometry -transformation' on page 60 undefined on input line 7978. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-origin' on page 60 undefined on input line 7994. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-origin' on pag e 60 undefined on input line 7994. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-print-component s' on page 60 undefined on input line 8013. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-print-components' on page 60 undefined on input line 8013. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-pull-coord1-st art-yes' on page 60 undefined on input line 8013. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-pull-coord1-start-ye s' on page 60 undefined on input line 8013. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-geometry ' on page 60 undefined on input line 8014. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-geometry' on p age 60 undefined on input line 8014. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-pull-coord1-ge ometry-distance' on page 60 undefined on input line 8014. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-pull-coord1-geometry -distance' on page 60 undefined on input line 8014. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-vec' on page 60 undefined on input line 8018. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-vec' on page 6 0 undefined on input line 8018. [60] LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 61 un defined on input line 8047. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 61 undefine d on input line 8047. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-init' on page 61 undefined on input line 8067. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-init' on page 61 undefined on input line 8067. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-init' on page 61 undefined on input line 8081. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-init' on page 61 undefined on input line 8081. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-init' on page 61 undefined on input line 8134. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-init' on page 61 undefined on input line 8134. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-rate' on page 61 undefined on input line 8134. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-rate' on page 61 undefined on input line 8134. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-k' on pa ge 61 undefined on input line 8149. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-k' on page 61 undefined on input line 8149. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-free-energy' on page 61 undefined on input line 8150. LaTeX Warning: Reference `user-guide/mdp-options:mdp-free-energy' on page 61 un defined on input line 8150. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-k' on pa ge 61 undefined on input line 8151. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-k' on page 61 undefined on input line 8151. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-kB' on p age 61 undefined on input line 8151. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-kB' on page 61 undefined on input line 8151. LaTeX Warning: Hyper reference `reference-manual/file-formats:edr' on page 61 u ndefined on input line 8190. LaTeX Warning: Reference `reference-manual/file-formats:edr' on page 61 undefin ed on input line 8190. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh-nstout' on page 61 undefined on input line 8190. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh-nstout' on page 61 und efined on input line 8190. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-free-energy' on page 61 undefined on input line 8193. LaTeX Warning: Reference `user-guide/mdp-options:mdp-free-energy' on page 61 un defined on input line 8193. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-pull-coord1-ty pe-external-potential' on page 61 undefined on input line 8194. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-pull-coord1-type-ext ernal-potential' on page 61 undefined on input line 8194. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-potentia l-provider' on page 61 undefined on input line 8195. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-potential-prov ider' on page 61 undefined on input line 8195. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-awh-potential- umbrella' on page 61 undefined on input line 8221. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-awh-potential-umbrel la' on page 61 undefined on input line 8221. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-dim1-force-cons tant' on page 61 undefined on input line 8223. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-dim1-force-constant' on page 61 undefined on input line 8223. [61] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-dim1-force-cons tant' on page 62 undefined on input line 8239. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-dim1-force-constant' on page 62 undefined on input line 8239. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh-nstsample' on pa ge 62 undefined on input line 8240. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh-nstsample' on page 62 undefined on input line 8240. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 62 unde fined on input line 8268. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 62 undefined on input line 8268. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 62 unde fined on input line 8281. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 62 undefined on input line 8281. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-share-group' on page 62 undefined on input line 8282. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-share-group' on page 62 undefined on input line 8282. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-share-group' on page 62 undefined on input line 8283. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-share-group' on page 62 undefined on input line 8283. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 62 unde fined on input line 8285. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 62 undefined on input line 8285. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-awh-potential- umbrella' on page 62 undefined on input line 8305. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-awh-potential-umbrel la' on page 62 undefined on input line 8305. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstenergy' on page 6 2 undefined on input line 8320. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstenergy' on page 62 unde fined on input line 8320. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh-nstsample' on pa ge 62 undefined on input line 8350. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh-nstsample' on page 62 undefined on input line 8350. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-dim1-diffusion' on page 62 undefined on input line 8383. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-dim1-diffusion' on pa ge 62 undefined on input line 8383. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-error-init' on page 62 undefined on input line 8385. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-error-init' on page 6 2 undefined on input line 8385. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-error-init' on page 62 undefined on input line 8387. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-error-init' on page 6 2 undefined on input line 8387. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-user-data' on p age 62 undefined on input line 8389. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-user-data' on page 62 undefined on input line 8389. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-error-init' on page 62 undefined on input line 8390. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-error-init' on page 6 2 undefined on input line 8390. [62] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh-nstsample' on pa ge 63 undefined on input line 8417. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh-nstsample' on page 63 undefined on input line 8417. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-awh1-growth-ex p-linear' on page 63 undefined on input line 8432. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-awh1-growth-exp-line ar' on page 63 undefined on input line 8432. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-error-init' on page 63 undefined on input line 8433. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-error-init' on page 6 3 undefined on input line 8433. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-awh1-target-lo cal-boltzmann' on page 63 undefined on input line 8434. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-awh1-target-local-bo ltzmann' on page 63 undefined on input line 8434. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-awh1-growth-ex p-linear' on page 63 undefined on input line 8451. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-awh1-growth-exp-line ar' on page 63 undefined on input line 8451. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-awh1-growth-ex p-linear' on page 63 undefined on input line 8485. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-awh1-growth-exp-line ar' on page 63 undefined on input line 8485. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-share-group' on page 63 undefined on input line 8488. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-share-group' on page 63 undefined on input line 8488. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-dim1-start' on page 63 undefined on input line 8514. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-dim1-start' on page 6 3 undefined on input line 8514. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-dim1-end' on pa ge 63 undefined on input line 8514. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-dim1-end' on page 63 undefined on input line 8514. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-awh1-target-co nstant' on page 63 undefined on input line 8527. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-awh1-target-constant ' on page 63 undefined on input line 8527. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-awh1-target-cu toff' on page 63 undefined on input line 8528. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-awh1-target-cutoff' on page 63 undefined on input line 8528. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-target-beta-sca ling' on page 63 undefined on input line 8546. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-target-beta-scaling' on page 63 undefined on input line 8546. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-target-beta-sca ling' on page 63 undefined on input line 8561. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-target-beta-scaling' on page 63 undefined on input line 8561. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-awh1-growth-li near' on page 63 undefined on input line 8564. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-awh1-growth-linear' on page 63 undefined on input line 8564. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-awh1-growth-ex p-linear' on page 63 undefined on input line 8565. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-awh1-growth-exp-line ar' on page 63 undefined on input line 8565. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-awh1-target-bo ltzmann' on page 63 undefined on input line 8582. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-awh1-target-boltzman n' on page 63 undefined on input line 8582. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-awh1-target-lo cal-boltzmann' on page 63 undefined on input line 8582. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-awh1-target-local-bo ltzmann' on page 63 undefined on input line 8582. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-awh1-target-cu toff' on page 63 undefined on input line 8597. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-awh1-target-cutoff' on page 63 undefined on input line 8597. [63] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh-nbias' on page 6 4 undefined on input line 8630. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh-nbias' on page 64 unde fined on input line 8630. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 64 unde fined on input line 8631. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 64 undefined on input line 8631. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 64 unde fined on input line 8632. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 64 undefined on input line 8632. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-ndim' on page 6 4 undefined on input line 8634. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-ndim' on page 64 unde fined on input line 8634. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-ndim' on page 6 4 undefined on input line 8636. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-ndim' on page 64 unde fined on input line 8636. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-ndim' on page 6 4 undefined on input line 8637. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-ndim' on page 64 unde fined on input line 8637. LaTeX Warning: Hyper reference `onlinehelp/gmx-awh:gmx-awh' on page 64 undefine d on input line 8638. LaTeX Warning: Reference `onlinehelp/gmx-awh:gmx-awh' on page 64 undefined on i nput line 8638. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-share-group' on page 64 undefined on input line 8678. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-share-group' on page 64 undefined on input line 8678. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-awh-share-mult isim-yes' on page 64 undefined on input line 8679. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-awh-share-multisim-y es' on page 64 undefined on input line 8679. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 64 unde fined on input line 8679. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 64 undefined on input line 8679. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-target' on page 64 undefined on input line 8724. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-target' on page 64 un defined on input line 8724. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-user-data' on p age 64 undefined on input line 8725. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-user-data' on page 64 undefined on input line 8725. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-awh1-growth-ex p-linear' on page 64 undefined on input line 8725. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-awh1-growth-exp-line ar' on page 64 undefined on input line 8725. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-free-energy' on page 64 undefined on input line 8796. LaTeX Warning: Reference `user-guide/mdp-options:mdp-free-energy' on page 64 un defined on input line 8796. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-fep-lambdas' on page 64 undefined on input line 8798. LaTeX Warning: Reference `user-guide/mdp-options:mdp-fep-lambdas' on page 64 un defined on input line 8798. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-vdw-lambdas' on page 64 undefined on input line 8798. LaTeX Warning: Reference `user-guide/mdp-options:mdp-vdw-lambdas' on page 64 un defined on input line 8798. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-coul-lambdas' on pag e 64 undefined on input line 8799. LaTeX Warning: Reference `user-guide/mdp-options:mdp-coul-lambdas' on page 64 u ndefined on input line 8799. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-awh-potential- umbrella' on page 64 undefined on input line 8801. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-awh-potential-umbrel la' on page 64 undefined on input line 8801. [64] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-pull-coord1-geometry ' on page 65 undefined on input line 8848. LaTeX Warning: Reference `user-guide/mdp-options:mdp-pull-coord1-geometry' on p age 65 undefined on input line 8848. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-dim1-start' on page 65 undefined on input line 8849. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-dim1-start' on page 6 5 undefined on input line 8849. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-dim1-end' on pa ge 65 undefined on input line 8849. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-dim1-end' on page 65 undefined on input line 8849. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-dim1-start' on page 65 undefined on input line 8868. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-dim1-start' on page 6 5 undefined on input line 8868. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-awh1-growth-ex p-linear' on page 65 undefined on input line 8901. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-awh1-growth-exp-line ar' on page 65 undefined on input line 8901. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-share-group' on page 65 undefined on input line 8905. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-share-group' on page 65 undefined on input line 8905. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 65 u ndefined on input line 8918. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 65 undefin ed on input line 8918. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 65 u ndefined on input line 8938. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 65 undefin ed on input line 8938. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rot-type0' on page 6 5 undefined on input line 8952. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rot-type0' on page 65 unde fined on input line 8952. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rot-group0' on page 65 undefined on input line 8953. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rot-group0' on page 65 und efined on input line 8953. [65] [66] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-disre-tau' on page 6 7 undefined on input line 9281. LaTeX Warning: Reference `user-guide/mdp-options:mdp-disre-tau' on page 67 unde fined on input line 9281. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-dhdl-derivatives' on page 67 undefined on input line 9511. LaTeX Warning: Reference `user-guide/mdp-options:mdp-dhdl-derivatives' on page 67 undefined on input line 9511. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-calc-lambda-neighbor s' on page 67 undefined on input line 9513. LaTeX Warning: Reference `user-guide/mdp-options:mdp-calc-lambda-neighbors' on page 67 undefined on input line 9513. LaTeX Warning: Hyper reference `onlinehelp/gmx-bar:gmx-bar' on page 67 undefine d on input line 9515. LaTeX Warning: Reference `onlinehelp/gmx-bar:gmx-bar' on page 67 undefined on i nput line 9515. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-sc-alpha' on page 67 undefined on input line 9517. LaTeX Warning: Reference `user-guide/mdp-options:mdp-sc-alpha' on page 67 undef ined on input line 9517. [67] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-delta-lambda' on pag e 68 undefined on input line 9554. LaTeX Warning: Reference `user-guide/mdp-options:mdp-delta-lambda' on page 68 u ndefined on input line 9554. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-init-lambda-state' o n page 68 undefined on input line 9555. LaTeX Warning: Reference `user-guide/mdp-options:mdp-init-lambda-state' on page 68 undefined on input line 9555. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-init-lambda' on page 68 undefined on input line 9556. LaTeX Warning: Reference `user-guide/mdp-options:mdp-init-lambda' on page 68 un defined on input line 9556. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-coul-lambdas' on pag e 68 undefined on input line 9587. LaTeX Warning: Reference `user-guide/mdp-options:mdp-coul-lambdas' on page 68 u ndefined on input line 9587. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-vdw-lambdas' on page 68 undefined on input line 9588. LaTeX Warning: Reference `user-guide/mdp-options:mdp-vdw-lambdas' on page 68 un defined on input line 9588. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-bonded-lambdas' on p age 68 undefined on input line 9588. LaTeX Warning: Reference `user-guide/mdp-options:mdp-bonded-lambdas' on page 68 undefined on input line 9588. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-restraint-lambdas' o n page 68 undefined on input line 9589. LaTeX Warning: Reference `user-guide/mdp-options:mdp-restraint-lambdas' on page 68 undefined on input line 9589. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-mass-lambdas' on pag e 68 undefined on input line 9589. LaTeX Warning: Reference `user-guide/mdp-options:mdp-mass-lambdas' on page 68 u ndefined on input line 9589. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-temperature-lambdas' on page 68 undefined on input line 9590. LaTeX Warning: Reference `user-guide/mdp-options:mdp-temperature-lambdas' on pa ge 68 undefined on input line 9590. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-fep-lambdas' on page 68 undefined on input line 9590. LaTeX Warning: Reference `user-guide/mdp-options:mdp-fep-lambdas' on page 68 un defined on input line 9590. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstdhdl' on page 68 undefined on input line 9607. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstdhdl' on page 68 undefi ned on input line 9607. LaTeX Warning: Hyper reference `onlinehelp/gmx-bar:gmx-bar' on page 68 undefine d on input line 9611. LaTeX Warning: Reference `onlinehelp/gmx-bar:gmx-bar' on page 68 undefined on i nput line 9611. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-fep-lambdas' on page 68 undefined on input line 9611. LaTeX Warning: Reference `user-guide/mdp-options:mdp-fep-lambdas' on page 68 un defined on input line 9611. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-fep-lambdas' on page 68 undefined on input line 9613. LaTeX Warning: Reference `user-guide/mdp-options:mdp-fep-lambdas' on page 68 un defined on input line 9613. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstdhdl' on page 68 undefined on input line 9628. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstdhdl' on page 68 undefi ned on input line 9628. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstdhdl' on page 68 undefined on input line 9649. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstdhdl' on page 68 undefi ned on input line 9649. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstdhdl' on page 68 undefined on input line 9669. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstdhdl' on page 68 undefi ned on input line 9669. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstdhdl' on page 68 undefined on input line 9687. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstdhdl' on page 68 undefi ned on input line 9687. [68] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstdhdl' on page 69 undefined on input line 9706. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstdhdl' on page 69 undefi ned on input line 9706. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstdhdl' on page 69 undefined on input line 9724. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstdhdl' on page 69 undefi ned on input line 9724. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-init-lambda-state' o n page 69 undefined on input line 9744. LaTeX Warning: Reference `user-guide/mdp-options:mdp-init-lambda-state' on page 69 undefined on input line 9744. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-init-lambda-state' o n page 69 undefined on input line 9747. LaTeX Warning: Reference `user-guide/mdp-options:mdp-init-lambda-state' on page 69 undefined on input line 9747. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-init-lambda-state' o n page 69 undefined on input line 9748. LaTeX Warning: Reference `user-guide/mdp-options:mdp-init-lambda-state' on page 69 undefined on input line 9748. LaTeX Warning: Hyper reference `onlinehelp/gmx-bar:gmx-bar' on page 69 undefine d on input line 9751. LaTeX Warning: Reference `onlinehelp/gmx-bar:gmx-bar' on page 69 undefined on i nput line 9751. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-sc-function-be utler' on page 69 undefined on input line 9805. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-sc-function-beutler' on page 69 undefined on input line 9805. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-sc-function-be utler' on page 69 undefined on input line 9808. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-sc-function-beutler' on page 69 undefined on input line 9808. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-sc-function-be utler' on page 69 undefined on input line 9823. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-sc-function-beutler' on page 69 undefined on input line 9823. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-sc-alpha' on page 69 undefined on input line 9843. LaTeX Warning: Reference `user-guide/mdp-options:mdp-sc-alpha' on page 69 undef ined on input line 9843. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-sc-function-be utler' on page 69 undefined on input line 9844. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-sc-function-beutler' on page 69 undefined on input line 9844. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-sc-function-be utler' on page 69 undefined on input line 9859. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-sc-function-beutler' on page 69 undefined on input line 9859. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-sc-function-be utler' on page 69 undefined on input line 9873. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-sc-function-beutler' on page 69 undefined on input line 9873. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-sc-sigma' on page 69 undefined on input line 9875. LaTeX Warning: Reference `user-guide/mdp-options:mdp-sc-sigma' on page 69 undef ined on input line 9875. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-sc-function-be utler' on page 69 undefined on input line 9876. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-sc-function-beutler' on page 69 undefined on input line 9876. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-sc-function-ga psys' on page 69 undefined on input line 9890. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-sc-function-gapsys' on page 69 undefined on input line 9890. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-sc-function-ga psys' on page 69 undefined on input line 9895. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-sc-function-gapsys' on page 69 undefined on input line 9895. [69] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-sc-function-ga psys' on page 70 undefined on input line 9909. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-sc-function-gapsys' on page 70 undefined on input line 9909. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-sc-function-ga psys' on page 70 undefined on input line 9913. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-sc-function-gapsys' on page 70 undefined on input line 9913. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-sc-function-ga psys' on page 70 undefined on input line 9927. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-sc-function-gapsys' on page 70 undefined on input line 9927. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-sc-function-ga psys' on page 70 undefined on input line 9929. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-sc-function-gapsys' on page 70 undefined on input line 9929. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-free-energy' on page 70 undefined on input line 9946. LaTeX Warning: Reference `user-guide/mdp-options:mdp-free-energy' on page 70 un defined on input line 9946. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-couple-lambda0' on p age 70 undefined on input line 9949. LaTeX Warning: Reference `user-guide/mdp-options:mdp-couple-lambda0' on page 70 undefined on input line 9949. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-couple-lambda1' on p age 70 undefined on input line 9950. LaTeX Warning: Reference `user-guide/mdp-options:mdp-couple-lambda1' on page 70 undefined on input line 9950. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-couple-lambda0' on p age 70 undefined on input line 10030. LaTeX Warning: Reference `user-guide/mdp-options:mdp-couple-lambda0' on page 70 undefined on input line 10030. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-couple-moltype' on p age 70 undefined on input line 10051. LaTeX Warning: Reference `user-guide/mdp-options:mdp-couple-moltype' on page 70 undefined on input line 10051. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstcalcenergy' on pa ge 70 undefined on input line 10091. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstcalcenergy' on page 70 undefined on input line 10091. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstdhdl' on page 70 undefined on input line 10108. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstdhdl' on page 70 undefi ned on input line 10108. LaTeX Warning: Hyper reference `onlinehelp/gmx-bar:gmx-bar' on page 70 undefine d on input line 10110. LaTeX Warning: Reference `onlinehelp/gmx-bar:gmx-bar' on page 70 undefined on i nput line 10110. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-calc-lambda-neighbor s' on page 70 undefined on input line 10111. LaTeX Warning: Reference `user-guide/mdp-options:mdp-calc-lambda-neighbors' on page 70 undefined on input line 10111. [70] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-calc-lambda-neighbor s' on page 71 undefined on input line 10158. LaTeX Warning: Reference `user-guide/mdp-options:mdp-calc-lambda-neighbors' on page 71 undefined on input line 10158. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-dhdl-derivatives' on page 71 undefined on input line 10158. LaTeX Warning: Reference `user-guide/mdp-options:mdp-dhdl-derivatives' on page 71 undefined on input line 10158. LaTeX Warning: Hyper reference `onlinehelp/gmx-bar:gmx-bar' on page 71 undefine d on input line 10160. LaTeX Warning: Reference `onlinehelp/gmx-bar:gmx-bar' on page 71 undefined on i nput line 10160. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstenergy' on page 7 1 undefined on input line 10174. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstenergy' on page 71 unde fined on input line 10174. LaTeX Warning: Hyper reference `onlinehelp/gmx-energy:gmx-energy' on page 71 un defined on input line 10175. LaTeX Warning: Reference `onlinehelp/gmx-energy:gmx-energy' on page 71 undefine d on input line 10175. LaTeX Warning: Hyper reference `onlinehelp/gmx-bar:gmx-bar' on page 71 undefine d on input line 10176. LaTeX Warning: Reference `onlinehelp/gmx-bar:gmx-bar' on page 71 undefined on i nput line 10176. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-calc-lambda-neighbor s' on page 71 undefined on input line 10194. LaTeX Warning: Reference `user-guide/mdp-options:mdp-calc-lambda-neighbors' on page 71 undefined on input line 10194. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstenergy' on page 7 1 undefined on input line 10198. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstenergy' on page 71 unde fined on input line 10198. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-dh-hist-size' on pag e 71 undefined on input line 10215. LaTeX Warning: Reference `user-guide/mdp-options:mdp-dh-hist-size' on page 71 u ndefined on input line 10215. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstcalcenergy' on pa ge 71 undefined on input line 10235. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstcalcenergy' on page 71 undefined on input line 10235. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstdhdl' on page 71 undefined on input line 10236. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstdhdl' on page 71 undefi ned on input line 10236. [71] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-lmc-seed' on page 72 undefined on input line 10421. LaTeX Warning: Reference `user-guide/mdp-options:mdp-lmc-seed' on page 72 undef ined on input line 10421. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-ref-t' on page 72 un defined on input line 10436. LaTeX Warning: Reference `user-guide/mdp-options:mdp-ref-t' on page 72 undefine d on input line 10436. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-wl-scale' on page 72 undefined on input line 10452. LaTeX Warning: Reference `user-guide/mdp-options:mdp-wl-scale' on page 72 undef ined on input line 10452. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-wl-ratio' on page 72 undefined on input line 10454. LaTeX Warning: Reference `user-guide/mdp-options:mdp-wl-ratio' on page 72 undef ined on input line 10454. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-wl-scale' on page 72 undefined on input line 10472. LaTeX Warning: Reference `user-guide/mdp-options:mdp-wl-scale' on page 72 undef ined on input line 10472. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-wl-oneovert' on page 72 undefined on input line 10507. LaTeX Warning: Reference `user-guide/mdp-options:mdp-wl-oneovert' on page 72 un defined on input line 10507. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-wl-ratio' on page 72 undefined on input line 10512. LaTeX Warning: Reference `user-guide/mdp-options:mdp-wl-ratio' on page 72 undef ined on input line 10512. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-lmc-weights-equil' o n page 72 undefined on input line 10514. LaTeX Warning: Reference `user-guide/mdp-options:mdp-lmc-weights-equil' on page 72 undefined on input line 10514. [72] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-lmc-gibbsdelta' on p age 73 undefined on input line 10548. LaTeX Warning: Reference `user-guide/mdp-options:mdp-lmc-gibbsdelta' on page 73 undefined on input line 10548. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-lmc-gibbsdelta' on p age 73 undefined on input line 10549. LaTeX Warning: Reference `user-guide/mdp-options:mdp-lmc-gibbsdelta' on page 73 undefined on input line 10549. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-lmc-forced-nstart' o n page 73 undefined on input line 10568. LaTeX Warning: Reference `user-guide/mdp-options:mdp-lmc-forced-nstart' on page 73 undefined on input line 10568. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-lmc-forced-nstart' o n page 73 undefined on input line 10569. LaTeX Warning: Reference `user-guide/mdp-options:mdp-lmc-forced-nstart' on page 73 undefined on input line 10569. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-lmc-stats' on page 7 3 undefined on input line 10620. LaTeX Warning: Reference `user-guide/mdp-options:mdp-lmc-stats' on page 73 unde fined on input line 10620. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-mininum-var-min' on page 73 undefined on input line 10622. LaTeX Warning: Reference `user-guide/mdp-options:mdp-mininum-var-min' on page 7 3 undefined on input line 10622. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-fep-lambdas' on page 73 undefined on input line 10639. LaTeX Warning: Reference `user-guide/mdp-options:mdp-fep-lambdas' on page 73 un defined on input line 10639. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-fep-lambdas' on page 73 undefined on input line 10663. LaTeX Warning: Reference `user-guide/mdp-options:mdp-fep-lambdas' on page 73 un defined on input line 10663. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-lmc-weights-equil' o n page 73 undefined on input line 10681. LaTeX Warning: Reference `user-guide/mdp-options:mdp-lmc-weights-equil' on page 73 undefined on input line 10681. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-fep-lambdas' on page 73 undefined on input line 10694. LaTeX Warning: Reference `user-guide/mdp-options:mdp-fep-lambdas' on page 73 un defined on input line 10694. [73] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-temperature-lambdas' on page 74 undefined on input line 10864. LaTeX Warning: Reference `user-guide/mdp-options:mdp-temperature-lambdas' on pa ge 74 undefined on input line 10864. Underfull \hbox (badness 10000) in paragraph at lines 10861--10866 \T1/ptm/m/n/10 Con-trols the way that the tem-per-a-tures at in-ter-me-di-ate l amb-das are cal-cu-lated from the LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-temperature-lambdas' on page 74 undefined on input line 10876. LaTeX Warning: Reference `user-guide/mdp-options:mdp-temperature-lambdas' on pa ge 74 undefined on input line 10876. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-sim-temp-low' on pag e 74 undefined on input line 10876. LaTeX Warning: Reference `user-guide/mdp-options:mdp-sim-temp-low' on page 74 u ndefined on input line 10876. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-sim-temp-high' on pa ge 74 undefined on input line 10877. LaTeX Warning: Reference `user-guide/mdp-options:mdp-sim-temp-high' on page 74 undefined on input line 10877. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-sim-temp-low' on pag e 74 undefined on input line 10893. LaTeX Warning: Reference `user-guide/mdp-options:mdp-sim-temp-low' on page 74 u ndefined on input line 10893. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-sim-temp-high' on pa ge 74 undefined on input line 10893. LaTeX Warning: Reference `user-guide/mdp-options:mdp-sim-temp-high' on page 74 undefined on input line 10893. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-sim-temp-low' on pag e 74 undefined on input line 10894. LaTeX Warning: Reference `user-guide/mdp-options:mdp-sim-temp-low' on page 74 u ndefined on input line 10894. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-sim-temp-high' on pa ge 74 undefined on input line 10894. LaTeX Warning: Reference `user-guide/mdp-options:mdp-sim-temp-high' on page 74 undefined on input line 10894. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-sim-temp-low' on pag e 74 undefined on input line 10895. LaTeX Warning: Reference `user-guide/mdp-options:mdp-sim-temp-low' on page 74 u ndefined on input line 10895. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-sim-temp-low' on pag e 74 undefined on input line 10912. LaTeX Warning: Reference `user-guide/mdp-options:mdp-sim-temp-low' on page 74 u ndefined on input line 10912. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-sim-temp-high' on pa ge 74 undefined on input line 10912. LaTeX Warning: Reference `user-guide/mdp-options:mdp-sim-temp-high' on page 74 undefined on input line 10912. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-sim-temp-low' on pag e 74 undefined on input line 10913. LaTeX Warning: Reference `user-guide/mdp-options:mdp-sim-temp-low' on page 74 u ndefined on input line 10913. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-sim-temp-high' on pa ge 74 undefined on input line 10913. LaTeX Warning: Reference `user-guide/mdp-options:mdp-sim-temp-high' on page 74 undefined on input line 10913. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-sim-temp-low' on pag e 74 undefined on input line 10914. LaTeX Warning: Reference `user-guide/mdp-options:mdp-sim-temp-low' on page 74 u ndefined on input line 10914. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-temperature-lambdas' on page 74 undefined on input line 10914. LaTeX Warning: Reference `user-guide/mdp-options:mdp-temperature-lambdas' on pa ge 74 undefined on input line 10914. [74] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-accelerate' on page 75 undefined on input line 10936. LaTeX Warning: Reference `user-guide/mdp-options:mdp-accelerate' on page 75 und efined on input line 10936. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-acc-grps' on page 75 undefined on input line 10953. LaTeX Warning: Reference `user-guide/mdp-options:mdp-acc-grps' on page 75 undef ined on input line 10953. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-freezedim' on page 7 5 undefined on input line 10970. LaTeX Warning: Reference `user-guide/mdp-options:mdp-freezedim' on page 75 unde fined on input line 10970. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-freezegrps' on page 75 undefined on input line 10987. LaTeX Warning: Reference `user-guide/mdp-options:mdp-freezegrps' on page 75 und efined on input line 10987. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-cos-acceleration' on page 75 undefined on input line 11007. LaTeX Warning: Reference `user-guide/mdp-options:mdp-cos-acceleration' on page 75 undefined on input line 11007. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-deform' on page 75 u ndefined on input line 11024. LaTeX Warning: Reference `user-guide/mdp-options:mdp-deform' on page 75 undefin ed on input line 11024. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-deform-init-flow' on page 75 undefined on input line 11041. LaTeX Warning: Reference `user-guide/mdp-options:mdp-deform-init-flow' on page 75 undefined on input line 11041. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 75 unde fined on input line 11043. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 75 undefined on input line 11043. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-deform' on page 75 u ndefined on input line 11079. LaTeX Warning: Reference `user-guide/mdp-options:mdp-deform' on page 75 undefin ed on input line 11079. [75] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-electric-field-x' on page 76 undefined on input line 11129. LaTeX Warning: Reference `user-guide/mdp-options:mdp-electric-field-x' on page 76 undefined on input line 11129. LaTeX Warning: Hyper reference `reference-manual/special/electric-fields:electr ic-fields' on page 76 undefined on input line 11144. LaTeX Warning: Reference `reference-manual/special/electric-fields:electric-fie lds' on page 76 undefined on input line 11144. LaTeX Warning: Hyper reference `reference-manual/references:refcaleman2008a' on page 76 undefined on input line 11144. LaTeX Warning: Reference `reference-manual/references:refcaleman2008a' on page 76 undefined on input line 11144. [76] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-split-group1' on pag e 77 undefined on input line 11326. LaTeX Warning: Reference `user-guide/mdp-options:mdp-split-group1' on page 77 u ndefined on input line 11326. [77] Overfull \hbox (39.0321pt too wide) in paragraph at lines 11717--11717 []\T1/pcr/b/n/10 density[]guided[]simulation[]gaussian[]transform[]spreading[]r ange[]in[]multiples[]of[]width| LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 78 unde fined on input line 11735. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 78 undefined on input line 11735. [78] LaTeX Warning: Hyper reference `reference-manual/special/qmmm:qmmm' on page 79 undefined on input line 11853. LaTeX Warning: Reference `reference-manual/special/qmmm:qmmm' on page 79 undefi ned on input line 11853. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 79 un defined on input line 11925. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 79 undefine d on input line 11925. LaTeX Warning: Hyper reference `reference-manual/special/qmmm:qmmm' on page 79 undefined on input line 11926. LaTeX Warning: Reference `reference-manual/special/qmmm:qmmm' on page 79 undefi ned on input line 11926. [79] LaTeX Warning: Hyper reference `reference-manual/references:reffiorin13' on pag e 80 undefined on input line 11991. LaTeX Warning: Reference `reference-manual/references:reffiorin13' on page 80 u ndefined on input line 11991. LaTeX Warning: Hyper reference `reference-manual/special/colvars:colvars' on pa ge 80 undefined on input line 11994. LaTeX Warning: Reference `reference-manual/special/colvars:colvars' on page 80 undefined on input line 11994. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 80 un defined on input line 12023. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 80 undefine d on input line 12023. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 80 u ndefined on input line 12162. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 80 undefin ed on input line 12162. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 80 u ndefined on input line 12162. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 80 undefin ed on input line 12162. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 80 un defined on input line 12163. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 80 undefine d on input line 12163. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 80 unde fined on input line 12163. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 80 undefined on input line 12163. [80] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 81 unde fined on input line 12198. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 81 undefined on input line 12198. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 81 u ndefined on input line 12208. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 81 undefin ed on input line 12208. LaTeX Warning: Hyper reference `onlinehelp/gmx-convert-tpr:gmx-convert-tpr' on page 81 undefined on input line 12212. LaTeX Warning: Reference `onlinehelp/gmx-convert-tpr:gmx-convert-tpr' on page 8 1 undefined on input line 12212. LaTeX Warning: Hyper reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 81 undefined on input line 12213. LaTeX Warning: Reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 81 undefi ned on input line 12213. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstlist' on page 81 undefined on input line 12218. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstlist' on page 81 undefi ned on input line 12218. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 81 unde fined on input line 12219. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 81 undefined on input line 12219. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 81 unde fined on input line 12237. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 81 undefined on input line 12237. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 81 unde fined on input line 12251. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 81 undefined on input line 12251. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 81 unde fined on input line 12254. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 81 undefined on input line 12254. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 81 unde fined on input line 12259. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 81 undefined on input line 12259. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 81 unde fined on input line 12261. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 81 undefined on input line 12261. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 81 unde fined on input line 12263. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 81 undefined on input line 12263. LaTeX Warning: Hyper reference `install-guide/index:mpi-support' on page 81 und efined on input line 12279. LaTeX Warning: Reference `install-guide/index:mpi-support' on page 81 undefined on input line 12279. [81] LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 82 u ndefined on input line 12373. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 82 undefin ed on input line 12373. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nsteps' on page 82 u ndefined on input line 12373. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nsteps' on page 82 undefin ed on input line 12373. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 82 u ndefined on input line 12374. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 82 undefin ed on input line 12374. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 82 unde fined on input line 12393. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 82 undefined on input line 12393. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 82 unde fined on input line 12396. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 82 undefined on input line 12396. [82] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 83 unde fined on input line 12461. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 83 undefined on input line 12461. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 83 unde fined on input line 12464. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 83 undefined on input line 12464. [83] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 84 unde fined on input line 12533. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 84 undefined on input line 12533. LaTeX Warning: Hyper reference `reference-manual/index:gmx-reference-manual-rst ' on page 84 undefined on input line 12535. LaTeX Warning: Reference `reference-manual/index:gmx-reference-manual-rst' on p age 84 undefined on input line 12535. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 84 unde fined on input line 12552. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 84 undefined on input line 12552. LaTeX Warning: Hyper reference `user-guide/mdrun-performance:controlling-the-do main-decomposition-algorithm' on page 84 undefined on input line 12554. LaTeX Warning: Reference `user-guide/mdrun-performance:controlling-the-domain-d ecomposition-algorithm' on page 84 undefined on input line 12554. [84] LaTeX Warning: Hyper reference `install-guide/index:gmx-simd-support' on page 8 5 undefined on input line 12587. LaTeX Warning: Reference `install-guide/index:gmx-simd-support' on page 85 unde fined on input line 12587. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 85 unde fined on input line 12611. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 85 undefined on input line 12611. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 85 unde fined on input line 12619. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 85 undefined on input line 12619. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 85 unde fined on input line 12633. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 85 undefined on input line 12633. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 85 unde fined on input line 12634. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 85 undefined on input line 12634. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 85 unde fined on input line 12641. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 85 undefined on input line 12641. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 85 unde fined on input line 12658. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 85 undefined on input line 12658. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 85 unde fined on input line 12661. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 85 undefined on input line 12661. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 85 unde fined on input line 12665. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 85 undefined on input line 12665. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 85 unde fined on input line 12669. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 85 undefined on input line 12669. [85] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 86 unde fined on input line 12673. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 86 undefined on input line 12673. LaTeX Warning: Hyper reference `install-guide/index:gmx-gpu-support' on page 86 undefined on input line 12693. LaTeX Warning: Reference `install-guide/index:gmx-gpu-support' on page 86 undef ined on input line 12693. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 86 unde fined on input line 12697. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 86 undefined on input line 12697. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 86 unde fined on input line 12710. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 86 undefined on input line 12710. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rcoulomb' on page 86 undefined on input line 12715. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rcoulomb' on page 86 undef ined on input line 12715. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 86 u ndefined on input line 12715. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 86 undefin ed on input line 12715. LaTeX Warning: Hyper reference `user-guide/mdrun-performance:gmx-domain-decomp' on page 86 undefined on input line 12734. LaTeX Warning: Reference `user-guide/mdrun-performance:gmx-domain-decomp' on pa ge 86 undefined on input line 12734. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 86 unde fined on input line 12736. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 86 undefined on input line 12736. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 86 unde fined on input line 12757. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 86 undefined on input line 12757. [86] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 87 unde fined on input line 12763. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 87 undefined on input line 12763. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 87 unde fined on input line 12776. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 87 undefined on input line 12776. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 87 unde fined on input line 12784. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 87 undefined on input line 12784. LaTeX Warning: Hyper reference `onlinehelp/gmx-tune_pme:gmx-tune-pme' on page 8 7 undefined on input line 12842. LaTeX Warning: Reference `onlinehelp/gmx-tune_pme:gmx-tune-pme' on page 87 unde fined on input line 12842. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 87 unde fined on input line 12845. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 87 undefined on input line 12845. [87] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 unde fined on input line 12855. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 undefined on input line 12855. LaTeX Warning: Hyper reference `user-guide/mdrun-performance:term-node' on page 88 undefined on input line 12856. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 unde fined on input line 12864. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 undefined on input line 12864. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 unde fined on input line 12868. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 undefined on input line 12868. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 unde fined on input line 12894. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 undefined on input line 12894. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 unde fined on input line 12917. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 undefined on input line 12917. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 unde fined on input line 12918. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 undefined on input line 12918. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 unde fined on input line 12919. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 undefined on input line 12919. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 unde fined on input line 12926. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 undefined on input line 12926. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 unde fined on input line 12927. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 undefined on input line 12927. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 unde fined on input line 12928. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 undefined on input line 12928. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 unde fined on input line 12933. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 undefined on input line 12933. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 unde fined on input line 12934. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 undefined on input line 12934. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 unde fined on input line 12935. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 undefined on input line 12935. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 unde fined on input line 12937. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 88 undefined on input line 12937. [88] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 89 unde fined on input line 13002. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 89 undefined on input line 13002. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 89 unde fined on input line 13005. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 89 undefined on input line 13005. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 89 unde fined on input line 13008. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 89 undefined on input line 13008. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 89 unde fined on input line 13023. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 89 undefined on input line 13023. LaTeX Warning: Hyper reference `user-guide/mdrun-performance:assigning-tasks-to -gpus' on page 89 undefined on input line 13026. LaTeX Warning: Reference `user-guide/mdrun-performance:assigning-tasks-to-gpus' on page 89 undefined on input line 13026. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 89 unde fined on input line 13044. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 89 undefined on input line 13044. [89] LaTeX Warning: Hyper reference `user-guide/mdrun-performance:gmx-gpu-tasks' on page 90 undefined on input line 13067. LaTeX Warning: Reference `user-guide/mdrun-performance:gmx-gpu-tasks' on page 9 0 undefined on input line 13067. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 90 unde fined on input line 13089. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 90 undefined on input line 13089. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 90 unde fined on input line 13089. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 90 undefined on input line 13089. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 90 unde fined on input line 13100. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 90 undefined on input line 13100. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 90 unde fined on input line 13109. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 90 undefined on input line 13109. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 90 unde fined on input line 13123. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 90 undefined on input line 13123. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 90 unde fined on input line 13136. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 90 undefined on input line 13136. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 90 unde fined on input line 13146. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 90 undefined on input line 13146. [90] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 91 unde fined on input line 13158. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 91 undefined on input line 13158. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 91 unde fined on input line 13181. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 91 undefined on input line 13181. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 91 unde fined on input line 13192. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 91 undefined on input line 13192. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 91 unde fined on input line 13199. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 91 undefined on input line 13199. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 91 unde fined on input line 13210. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 91 undefined on input line 13210. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 91 unde fined on input line 13214. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 91 undefined on input line 13214. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 91 unde fined on input line 13221. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 91 undefined on input line 13221. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 91 unde fined on input line 13223. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 91 undefined on input line 13223. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 91 unde fined on input line 13246. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 91 undefined on input line 13246. [91] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 92 unde fined on input line 13265. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 92 undefined on input line 13265. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-general' on page 92 undefined on input line 13268. LaTeX Warning: Reference `user-guide/mdp-options:mdp-general' on page 92 undefi ned on input line 13268. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstcalcenergy' on pa ge 92 undefined on input line 13270. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstcalcenergy' on page 92 undefined on input line 13270. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nsttcouple' on page 92 undefined on input line 13271. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nsttcouple' on page 92 und efined on input line 13271. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstpcouple' on page 92 undefined on input line 13271. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstpcouple' on page 92 und efined on input line 13271. LaTeX Warning: Hyper reference `user-guide/mdrun-performance:term-node' on page 92 undefined on input line 13275. LaTeX Warning: Hyper reference `onlinehelp/gmx-tune_pme:gmx-tune-pme' on page 9 2 undefined on input line 13286. LaTeX Warning: Reference `onlinehelp/gmx-tune_pme:gmx-tune-pme' on page 92 unde fined on input line 13286. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 92 u ndefined on input line 13288. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 92 undefin ed on input line 13288. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 92 unde fined on input line 13297. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 92 undefined on input line 13297. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 92 unde fined on input line 13306. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 92 undefined on input line 13306. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 92 unde fined on input line 13318. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 92 undefined on input line 13318. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 92 unde fined on input line 13327. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 92 undefined on input line 13327. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 92 unde fined on input line 13338. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 92 undefined on input line 13338. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 92 unde fined on input line 13348. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 92 undefined on input line 13348. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 92 unde fined on input line 13359. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 92 undefined on input line 13359. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 92 unde fined on input line 13369. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 92 undefined on input line 13369. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 92 unde fined on input line 13374. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 92 undefined on input line 13374. [92] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 93 unde fined on input line 13381. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 93 undefined on input line 13381. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 93 unde fined on input line 13437. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 93 undefined on input line 13437. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 93 unde fined on input line 13439. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 93 undefined on input line 13439. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 93 unde fined on input line 13445. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 93 undefined on input line 13445. [93] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 94 unde fined on input line 13616. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 94 undefined on input line 13616. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 94 unde fined on input line 13624. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 94 undefined on input line 13624. [94] LaTeX Warning: Hyper reference `dev-manual/build-system::doc' on page 95 undefi ned on input line 13721. LaTeX Warning: Reference `dev-manual/build-system::doc' on page 95 undefined on input line 13721. LaTeX Warning: Hyper reference `user-guide/mdrun-performance:gmx-gpu-pp' on pag e 95 undefined on input line 13731. LaTeX Warning: Reference `user-guide/mdrun-performance:gmx-gpu-pp' on page 95 u ndefined on input line 13731. LaTeX Warning: Hyper reference `user-guide/mdrun-performance:gmx-gpu-pme' on pa ge 95 undefined on input line 13731. LaTeX Warning: Reference `user-guide/mdrun-performance:gmx-gpu-pme' on page 95 undefined on input line 13731. LaTeX Warning: Hyper reference `user-guide/mdrun-performance:gmx-gpu-bonded' on page 95 undefined on input line 13732. LaTeX Warning: Reference `user-guide/mdrun-performance:gmx-gpu-bonded' on page 95 undefined on input line 13732. LaTeX Warning: Hyper reference `user-guide/mdrun-performance:gmx-gpu-update' on page 95 undefined on input line 13733. LaTeX Warning: Reference `user-guide/mdrun-performance:gmx-gpu-update' on page 95 undefined on input line 13733. LaTeX Warning: Hyper reference `user-guide/mdrun-performance:gmx-domain-decomp' on page 95 undefined on input line 13742. LaTeX Warning: Reference `user-guide/mdrun-performance:gmx-domain-decomp' on pa ge 95 undefined on input line 13742. LaTeX Warning: Hyper reference `user-guide/mdrun-performance:gmx-gpu-pp' on pag e 95 undefined on input line 13754. LaTeX Warning: Reference `user-guide/mdrun-performance:gmx-gpu-pp' on page 95 u ndefined on input line 13754. LaTeX Warning: Hyper reference `user-guide/mdrun-performance:gmx-gpu-pme' on pa ge 95 undefined on input line 13755. LaTeX Warning: Reference `user-guide/mdrun-performance:gmx-gpu-pme' on page 95 undefined on input line 13755. [95] LaTeX Warning: Hyper reference `user-guide/mdrun-performance:gmx-pme-gpu-limita tions' on page 96 undefined on input line 13771. LaTeX Warning: Reference `user-guide/mdrun-performance:gmx-pme-gpu-limitations' on page 96 undefined on input line 13771. LaTeX Warning: Hyper reference `user-guide/mdrun-performance:gmx-gpu-update' on page 96 undefined on input line 13774. LaTeX Warning: Reference `user-guide/mdrun-performance:gmx-gpu-update' on page 96 undefined on input line 13774. LaTeX Warning: Hyper reference `install-guide/index:cufftmp-installation' on pa ge 96 undefined on input line 13810. LaTeX Warning: Reference `install-guide/index:cufftmp-installation' on page 96 undefined on input line 13810. LaTeX Warning: Hyper reference `install-guide/index:heffte-installation' on pag e 96 undefined on input line 13811. LaTeX Warning: Reference `install-guide/index:heffte-installation' on page 96 u ndefined on input line 13811. [96] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 97 unde fined on input line 13886. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 97 undefined on input line 13886. [97] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 98 unde fined on input line 14004. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 98 undefined on input line 14004. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 98 unde fined on input line 14045. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 98 undefined on input line 14045. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 98 unde fined on input line 14079. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 98 undefined on input line 14079. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 98 unde fined on input line 14085. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 98 undefined on input line 14085. [98] LaTeX Warning: Hyper reference `user-guide/mdrun-performance:opencl-known-limit ations' on page 99 undefined on input line 14126. LaTeX Warning: Reference `user-guide/mdrun-performance:opencl-known-limitations ' on page 99 undefined on input line 14126. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 99 unde fined on input line 14137. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 99 undefined on input line 14137. LaTeX Warning: Hyper reference `user-guide/environment-variables:opencl-managem ent' on page 99 undefined on input line 14147. LaTeX Warning: Reference `user-guide/environment-variables:opencl-management' o n page 99 undefined on input line 14147. [99] LaTeX Warning: Hyper reference `install-guide/index:sycl-gpu-acceleration' on p age 100 undefined on input line 14188. LaTeX Warning: Reference `install-guide/index:sycl-gpu-acceleration' on page 10 0 undefined on input line 14188. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 100 und efined on input line 14200. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 100 undefined on input line 14200. LaTeX Warning: Hyper reference `install-guide/index:amd-hip' on page 100 undefi ned on input line 14215. LaTeX Warning: Reference `install-guide/index:amd-hip' on page 100 undefined on input line 14215. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 100 und efined on input line 14283. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 100 undefined on input line 14283. LaTeX Warning: Hyper reference `user-guide/mdrun-performance:intra-core-paralle lization' on page 100 undefined on input line 14286. LaTeX Warning: Reference `user-guide/mdrun-performance:intra-core-parallelizati on' on page 100 undefined on input line 14286. [100] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-constraints-h- bonds' on page 101 undefined on input line 14306. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-constraints-h-bonds' on page 101 undefined on input line 14306. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-constraints-al l-bonds' on page 101 undefined on input line 14307. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-constraints-all-bond s' on page 101 undefined on input line 14307. Underfull \hbox (badness 6927) in paragraph at lines 14305--14309 []\T1/ptm/m/n/10 When us-ing a time-step of <=2.5 fs, use \T1/pcr/m/sl/10 const raints=h[]bonds \T1/ptm/m/n/10 (page []) (and not LaTeX Warning: Hyper reference `onlinehelp/gmx-tune_pme:gmx-tune-pme' on page 1 01 undefined on input line 14338. LaTeX Warning: Reference `onlinehelp/gmx-tune_pme:gmx-tune-pme' on page 101 und efined on input line 14338. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 101 und efined on input line 14386. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 101 undefined on input line 14386. [101] LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 102 undefined on input line 14455. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 102 undef ined on input line 14455. LaTeX Warning: Hyper reference `onlinehelp/gmx-solvate:gmx-solvate' on page 102 undefined on input line 14455. LaTeX Warning: Reference `onlinehelp/gmx-solvate:gmx-solvate' on page 102 undef ined on input line 14455. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 102 undefined on input line 14482. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 102 undef ined on input line 14482. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 102 undefined on input line 14483. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 102 undefi ned on input line 14483. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 102 undefined on input line 14483. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 102 undefi ned on input line 14483. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 102 undefined on input line 14486. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 102 undef ined on input line 14486. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 102 undefined on input line 14486. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 102 undefi ned on input line 14486. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 102 undefined on input line 14486. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 102 undefi ned on input line 14486. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 102 undefined on input line 14491. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 102 undef ined on input line 14491. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 102 undefined on input line 14492. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 102 undefi ned on input line 14492. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-force-field' on page 102 undefined on input line 14492. LaTeX Warning: Reference `user-guide/terminology:gmx-force-field' on page 102 u ndefined on input line 14492. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 102 undefined on input line 14494. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 102 undefi ned on input line 14494. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 102 undefined on input line 14497. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 102 undef ined on input line 14497. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 102 undefined on input line 14498. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 102 undefi ned on input line 14498. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-force-field' on page 102 undefined on input line 14498. LaTeX Warning: Reference `user-guide/terminology:gmx-force-field' on page 102 u ndefined on input line 14498. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 102 undefined on input line 14500. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 102 undef ined on input line 14500. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 102 undefined on input line 14501. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 102 undefi ned on input line 14501. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 102 undefined on input line 14504. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 102 undefi ned on input line 14504. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 102 undefined on input line 14504. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 102 undef ined on input line 14504. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 102 undefined on input line 14505. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 102 undefi ned on input line 14505. LaTeX Warning: Hyper reference `onlinehelp/gmx-x2top:gmx-x2top' on page 102 und efined on input line 14506. LaTeX Warning: Reference `onlinehelp/gmx-x2top:gmx-x2top' on page 102 undefined on input line 14506. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 102 undefined on input line 14506. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 102 undefi ned on input line 14506. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 102 undefined on input line 14515. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 102 undefi ned on input line 14515. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 102 undefined on input line 14523. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 102 undefi ned on input line 14523. LaTeX Warning: Hyper reference `reference-manual/file-formats:itp' on page 102 undefined on input line 14524. LaTeX Warning: Reference `reference-manual/file-formats:itp' on page 102 undefi ned on input line 14524. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 102 undefined on input line 14524. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 102 undefi ned on input line 14524. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-force-field' on page 102 undefined on input line 14528. LaTeX Warning: Reference `user-guide/terminology:gmx-force-field' on page 102 u ndefined on input line 14528. [102] LaTeX Warning: Hyper reference `how-to/topology:gmx-add-residue' on page 103 un defined on input line 14539. LaTeX Warning: Reference `how-to/topology:gmx-add-residue' on page 103 undefine d on input line 14539. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 103 undefined on input line 14545. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 103 undefi ned on input line 14545. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 103 undefined on input line 14545. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 103 undef ined on input line 14545. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 103 undefined on input line 14546. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 103 undef ined on input line 14546. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 103 undefined on input line 14547. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 103 undefi ned on input line 14547. LaTeX Warning: Hyper reference `reference-manual/file-formats:gmx-structure-fil es' on page 103 undefined on input line 14554. LaTeX Warning: Reference `reference-manual/file-formats:gmx-structure-files' on page 103 undefined on input line 14554. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 103 undefined on input line 14554. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 103 undef ined on input line 14554. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 103 undefined on input line 14565. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 103 undef ined on input line 14565. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 103 undefined on input line 14566. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 103 undefi ned on input line 14566. LaTeX Warning: Hyper reference `reference-manual/file-formats:hdb' on page 103 undefined on input line 14571. LaTeX Warning: Reference `reference-manual/file-formats:hdb' on page 103 undefi ned on input line 14571. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 103 undefined on input line 14573. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 103 undefi ned on input line 14573. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 103 undefined on input line 14574. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 103 undef ined on input line 14574. LaTeX Warning: Hyper reference `user-guide/force-fields:gmx-amber-ff' on page 1 03 undefined on input line 14581. LaTeX Warning: Reference `user-guide/force-fields:gmx-amber-ff' on page 103 und efined on input line 14581. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 103 undefined on input line 14583. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 103 undefi ned on input line 14583. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 103 undefined on input line 14589. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 103 undef ined on input line 14589. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 103 undefined on input line 14590. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 103 undefi ned on input line 14590. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 103 undefined on input line 14600. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 103 undefi ned on input line 14600. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 103 undefined on input line 14608. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 103 undef ined on input line 14608. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 103 undefined on input line 14609. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 103 undefi ned on input line 14609. LaTeX Warning: Hyper reference `reference-manual/file-formats:gmx-structure-fil es' on page 103 undefined on input line 14611. LaTeX Warning: Reference `reference-manual/file-formats:gmx-structure-files' on page 103 undefined on input line 14611. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-force-field' on page 103 undefined on input line 14613. LaTeX Warning: Reference `user-guide/terminology:gmx-force-field' on page 103 u ndefined on input line 14613. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-force-field' on page 103 undefined on input line 14615. LaTeX Warning: Reference `user-guide/terminology:gmx-force-field' on page 103 u ndefined on input line 14615. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 103 undefined on input line 14622. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 103 undef ined on input line 14622. LaTeX Warning: Hyper reference `install-guide/index:getting-access-to-gromacs' on page 103 undefined on input line 14625. LaTeX Warning: Reference `install-guide/index:getting-access-to-gromacs' on pag e 103 undefined on input line 14625. [103] LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 104 undefined on input line 14635. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 104 undefi ned on input line 14635. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-force-field' on page 104 undefined on input line 14636. LaTeX Warning: Reference `user-guide/terminology:gmx-force-field' on page 104 u ndefined on input line 14636. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 104 undefined on input line 14637. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 104 undefi ned on input line 14637. LaTeX Warning: Hyper reference `reference-manual/file-formats:itp' on page 104 undefined on input line 14637. LaTeX Warning: Reference `reference-manual/file-formats:itp' on page 104 undefi ned on input line 14637. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 104 undefined on input line 14658. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 104 undefi ned on input line 14658. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-force-field' on page 104 undefined on input line 14659. LaTeX Warning: Reference `user-guide/terminology:gmx-force-field' on page 104 u ndefined on input line 14659. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-force-field' on page 104 undefined on input line 14660. LaTeX Warning: Reference `user-guide/terminology:gmx-force-field' on page 104 u ndefined on input line 14660. LaTeX Warning: Hyper reference `reference-manual/file-formats:itp' on page 104 undefined on input line 14661. LaTeX Warning: Reference `reference-manual/file-formats:itp' on page 104 undefi ned on input line 14661. LaTeX Warning: Hyper reference `user-guide/getting-started:gmx-topo-include' on page 104 undefined on input line 14670. LaTeX Warning: Reference `user-guide/getting-started:gmx-topo-include' on page 104 undefined on input line 14670. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 104 undefined on input line 14675. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 104 undefi ned on input line 14675. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-force-field' on page 104 undefined on input line 14675. LaTeX Warning: Reference `user-guide/terminology:gmx-force-field' on page 104 u ndefined on input line 14675. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 104 undefined on input line 14677. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 104 undefi ned on input line 14677. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-force-field' on page 104 undefined on input line 14677. LaTeX Warning: Reference `user-guide/terminology:gmx-force-field' on page 104 u ndefined on input line 14677. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 104 undefined on input line 14678. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 104 undefi ned on input line 14678. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-force-field' on page 104 undefined on input line 14685. LaTeX Warning: Reference `user-guide/terminology:gmx-force-field' on page 104 u ndefined on input line 14685. LaTeX Warning: Hyper reference `reference-manual/file-formats:itp' on page 104 undefined on input line 14693. LaTeX Warning: Reference `reference-manual/file-formats:itp' on page 104 undefi ned on input line 14693. [104] LaTeX Warning: Hyper reference `onlinehelp/gmx-genrestr:gmx-genrestr' on page 1 05 undefined on input line 14735. LaTeX Warning: Reference `onlinehelp/gmx-genrestr:gmx-genrestr' on page 105 und efined on input line 14735. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 105 undefined on input line 14745. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 105 undefi ned on input line 14745. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 105 undefined on input line 14746. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 105 undef ined on input line 14746. LaTeX Warning: Hyper reference `user-guide/floating-point:gmx-floating-point' o n page 105 undefined on input line 14754. LaTeX Warning: Reference `user-guide/floating-point:gmx-floating-point' on page 105 undefined on input line 14754. LaTeX Warning: Hyper reference `reference-manual/references:refgroenhofewaldart efact' on page 105 undefined on input line 14760. LaTeX Warning: Reference `reference-manual/references:refgroenhofewaldartefact' on page 105 undefined on input line 14760. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 105 undefined on input line 14767. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 105 undefi ned on input line 14767. LaTeX Warning: Hyper reference `user-guide/getting-started:gmx-topo-include' on page 105 undefined on input line 14768. LaTeX Warning: Reference `user-guide/getting-started:gmx-topo-include' on page 105 undefined on input line 14768. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 105 undefined on input line 14775. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 105 undefi ned on input line 14775. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 105 undefined on input line 14775. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 105 undefi ned on input line 14775. LaTeX Warning: Hyper reference `reference-manual/file-formats:gmx-structure-fil es' on page 105 undefined on input line 14777. LaTeX Warning: Reference `reference-manual/file-formats:gmx-structure-files' on page 105 undefined on input line 14777. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 105 undefined on input line 14777. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 105 undefi ned on input line 14777. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 105 undefined on input line 14777. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 105 undefi ned on input line 14777. [105] LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 106 undefined on input line 14798. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 106 undefi ned on input line 14798. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 106 undefined on input line 14799. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 106 undefi ned on input line 14799. LaTeX Warning: Hyper reference `user-guide/getting-started:gmx-topo-include' on page 106 undefined on input line 14800. LaTeX Warning: Reference `user-guide/getting-started:gmx-topo-include' on page 106 undefined on input line 14800. LaTeX Warning: Hyper reference `reference-manual/file-formats:itp' on page 106 undefined on input line 14800. LaTeX Warning: Reference `reference-manual/file-formats:itp' on page 106 undefi ned on input line 14800. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 106 undefined on input line 14801. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 106 undefi ned on input line 14801. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-thermostats' on page 106 undefined on input line 14810. LaTeX Warning: Reference `user-guide/terminology:gmx-thermostats' on page 106 u ndefined on input line 14810. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-force-field' on page 106 undefined on input line 14830. LaTeX Warning: Reference `user-guide/terminology:gmx-force-field' on page 106 u ndefined on input line 14830. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 106 undefined on input line 14849. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 106 undefi ned on input line 14849. LaTeX Warning: Hyper reference `reference-manual/file-formats:itp' on page 106 undefined on input line 14851. LaTeX Warning: Reference `reference-manual/file-formats:itp' on page 106 undefi ned on input line 14851. LaTeX Warning: Hyper reference `user-guide/getting-started:gmx-topo-include' on page 106 undefined on input line 14854. LaTeX Warning: Reference `user-guide/getting-started:gmx-topo-include' on page 106 undefined on input line 14854. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 106 undefined on input line 14860. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 106 undefi ned on input line 14860. LaTeX Warning: Hyper reference `reference-manual/file-formats:gmx-structure-fil es' on page 106 undefined on input line 14861. LaTeX Warning: Reference `reference-manual/file-formats:gmx-structure-files' on page 106 undefined on input line 14861. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 106 u ndefined on input line 14861. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 106 undefin ed on input line 14861. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 106 undefined on input line 14862. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 106 undefi ned on input line 14862. LaTeX Warning: Hyper reference `reference-manual/file-formats:gmx-structure-fil es' on page 106 undefined on input line 14863. LaTeX Warning: Reference `reference-manual/file-formats:gmx-structure-files' on page 106 undefined on input line 14863. LaTeX Warning: Hyper reference `reference-manual/file-formats:gmx-structure-fil es' on page 106 undefined on input line 14869. LaTeX Warning: Reference `reference-manual/file-formats:gmx-structure-files' on page 106 undefined on input line 14869. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 106 u ndefined on input line 14870. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 106 undefin ed on input line 14870. LaTeX Warning: Hyper reference `user-guide/terminology:blowing-up' on page 106 undefined on input line 14873. LaTeX Warning: Reference `user-guide/terminology:blowing-up' on page 106 undefi ned on input line 14873. [106] LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 107 undefined on input line 14879. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 107 undefi ned on input line 14879. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 107 undefined on input line 14880. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 107 undefi ned on input line 14880. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 107 u ndefined on input line 14881. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 107 undefin ed on input line 14881. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `math shift' on input line 14897. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `math shift' on input line 14897. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 107 und efined on input line 14929. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 107 undefined on input line 14929. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 107 undefined on input line 14930. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 107 undefi ned on input line 14930. LaTeX Warning: Hyper reference `reference-manual/file-formats:log' on page 107 undefined on input line 14931. LaTeX Warning: Reference `reference-manual/file-formats:log' on page 107 undefi ned on input line 14931. LaTeX Warning: Hyper reference `user-guide/terminology:blowing-up' on page 107 undefined on input line 14932. LaTeX Warning: Reference `user-guide/terminology:blowing-up' on page 107 undefi ned on input line 14932. LaTeX Warning: Hyper reference `user-guide/terminology:system-diagnosis' on pag e 107 undefined on input line 14936. LaTeX Warning: Reference `user-guide/terminology:system-diagnosis' on page 107 undefined on input line 14936. LaTeX Warning: Hyper reference `user-guide/terminology:blowing-up' on page 107 undefined on input line 14945. LaTeX Warning: Reference `user-guide/terminology:blowing-up' on page 107 undefi ned on input line 14945. [107] LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 108 undefined on input line 14956. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 108 undefi ned on input line 14956. LaTeX Warning: Hyper reference `user-guide/mdrun-performance:gmx-performance' o n page 108 undefined on input line 14967. LaTeX Warning: Reference `user-guide/mdrun-performance:gmx-performance' on page 108 undefined on input line 14967. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 108 undefined on input line 14980. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 108 undefi ned on input line 14980. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 108 und efined on input line 14984. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 108 undefined on input line 14984. LaTeX Warning: Hyper reference `user-guide/terminology:blowing-up' on page 108 undefined on input line 15003. LaTeX Warning: Reference `user-guide/terminology:blowing-up' on page 108 undefi ned on input line 15003. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-tau-p' on page 108 u ndefined on input line 15013. LaTeX Warning: Reference `user-guide/mdp-options:mdp-tau-p' on page 108 undefin ed on input line 15013. LaTeX Warning: Hyper reference `user-guide/terminology:blowing-up' on page 108 undefined on input line 15026. LaTeX Warning: Reference `user-guide/terminology:blowing-up' on page 108 undefi ned on input line 15026. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 108 und efined on input line 15033. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 108 undefined on input line 15033. LaTeX Warning: Hyper reference `user-guide/terminology:blowing-up' on page 108 undefined on input line 15033. LaTeX Warning: Reference `user-guide/terminology:blowing-up' on page 108 undefi ned on input line 15033. LaTeX Warning: Hyper reference `user-guide/terminology:blowing-up' on page 108 undefined on input line 15037. LaTeX Warning: Reference `user-guide/terminology:blowing-up' on page 108 undefi ned on input line 15037. [108] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 109 und efined on input line 15055. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 109 undefined on input line 15055. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 109 u ndefined on input line 15060. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 109 undefin ed on input line 15060. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 109 und efined on input line 15061. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 109 undefined on input line 15061. LaTeX Warning: Hyper reference `reference-manual/file-formats:log' on page 109 undefined on input line 15062. LaTeX Warning: Reference `reference-manual/file-formats:log' on page 109 undefi ned on input line 15062. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 109 und efined on input line 15066. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 109 undefined on input line 15066. [109] [110] [111] [112] [113] [114] [115] LaTeX Warning: Hyper reference `onlinehelp/gmx-covar::doc' on page 116 undefine d on input line 15742. LaTeX Warning: Reference `onlinehelp/gmx-covar::doc' on page 116 undefined on i nput line 15742. LaTeX Warning: Hyper reference `onlinehelp/gmx-nmeig::doc' on page 116 undefine d on input line 15743. LaTeX Warning: Reference `onlinehelp/gmx-nmeig::doc' on page 116 undefined on i nput line 15743. LaTeX Warning: Hyper reference `onlinehelp/gmx-analyze::doc' on page 116 undefi ned on input line 15770. LaTeX Warning: Reference `onlinehelp/gmx-analyze::doc' on page 116 undefined on input line 15770. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 116 undefined on input line 15791. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 116 undefi ned on input line 15791. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 116 undefined on input line 15792. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 116 undefi ned on input line 15792. [116] LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 117 undefined on input line 15844. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 117 undefi ned on input line 15844. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 117 undefined on input line 15844. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 117 undefi ned on input line 15844. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 117 undefined on input line 15844. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 117 undefi ned on input line 15844. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 117 undefined on input line 15848. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 117 undefi ned on input line 15848. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 117 undefined on input line 15848. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 117 undefi ned on input line 15848. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 117 undefined on input line 15848. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 117 undefi ned on input line 15848. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 117 undefined on input line 15852. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 117 undefi ned on input line 15852. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 117 undefined on input line 15852. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 117 undefi ned on input line 15852. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 117 undefined on input line 15852. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 117 undefi ned on input line 15852. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 117 undefined on input line 15852. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 117 undefi ned on input line 15852. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 117 undefined on input line 15852. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 117 undefi ned on input line 15852. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 117 undefined on input line 15852. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 117 undefi ned on input line 15852. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 117 undefined on input line 15852. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 117 undefi ned on input line 15852. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 117 undefined on input line 15856. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 117 undefi ned on input line 15856. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 117 undefined on input line 15856. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 117 undefi ned on input line 15856. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 117 undefined on input line 15856. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 117 undefi ned on input line 15856. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 117 undefined on input line 15856. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 117 undefi ned on input line 15856. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 117 undefined on input line 15893. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 117 undefi ned on input line 15893. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 117 undefined on input line 15893. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 117 undefi ned on input line 15893. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 117 undefined on input line 15893. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 117 undefi ned on input line 15893. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 117 undefined on input line 15897. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 117 undefi ned on input line 15897. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 117 undefined on input line 15897. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 117 undefi ned on input line 15897. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 117 undefined on input line 15897. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 117 undefi ned on input line 15897. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 117 undefined on input line 15897. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 117 undefi ned on input line 15897. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 117 undefined on input line 15897. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 117 undefi ned on input line 15897. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 117 undefined on input line 15897. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 117 undefi ned on input line 15897. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 117 undefined on input line 15897. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 117 undefi ned on input line 15897. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 117 undefined on input line 15901. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 117 undefi ned on input line 15901. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 117 undefined on input line 15901. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 117 undefi ned on input line 15901. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 117 undefined on input line 15901. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 117 undefi ned on input line 15901. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 117 undefined on input line 15901. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 117 undefi ned on input line 15901. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 117 undefined on input line 15901. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 117 undefi ned on input line 15901. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 117 undefined on input line 15901. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 117 undefi ned on input line 15901. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 117 undefined on input line 15901. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 117 undefi ned on input line 15901. [117] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 118 undefined on input line 15934. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 118 undefi ned on input line 15934. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 118 undefined on input line 15934. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 118 undefi ned on input line 15934. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 118 undefined on input line 15934. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 118 undefi ned on input line 15934. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 118 undefined on input line 15934. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 118 undefi ned on input line 15934. [118] Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 16068. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 16068. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 16068. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 16068. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16081. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16081. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16081. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16081. LaTeX Warning: Hyper reference `onlinehelp/gmx-hbond::doc' on page 119 undefine d on input line 16105. LaTeX Warning: Reference `onlinehelp/gmx-hbond::doc' on page 119 undefined on i nput line 16105. [119] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 120 undefined on input line 16170. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 120 undefi ned on input line 16170. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 120 undefined on input line 16170. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 120 undefi ned on input line 16170. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 120 undefined on input line 16170. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 120 undefi ned on input line 16170. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 120 undefined on input line 16170. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 120 undefi ned on input line 16170. [120] LaTeX Warning: Hyper reference `onlinehelp/gmx-hbond::doc' on page 121 undefine d on input line 16222. LaTeX Warning: Reference `onlinehelp/gmx-hbond::doc' on page 121 undefined on i nput line 16222. [121] LaTeX Warning: Hyper reference `onlinehelp/gmx-covar::doc' on page 122 undefine d on input line 16324. LaTeX Warning: Reference `onlinehelp/gmx-covar::doc' on page 122 undefined on i nput line 16324. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 122 undefined on input line 16340. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 122 undefi ned on input line 16340. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 122 undefined on input line 16340. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 122 undefi ned on input line 16340. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 122 undefined on input line 16340. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 122 undefi ned on input line 16340. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 122 undefined on input line 16340. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 122 undefi ned on input line 16340. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 122 undefined on input line 16340. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 122 undefi ned on input line 16340. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 122 undefined on input line 16340. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 122 undefi ned on input line 16340. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 122 undefined on input line 16340. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 122 undefi ned on input line 16340. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 122 undefined on input line 16398. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 122 undefi ned on input line 16398. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 122 undefined on input line 16398. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 122 undefi ned on input line 16398. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 122 undefined on input line 16398. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 122 undefi ned on input line 16398. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 122 undefined on input line 16398. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 122 undefi ned on input line 16398. [122] [123] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 124 undefined on input line 16532. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 124 undefi ned on input line 16532. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 124 undefined on input line 16532. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 124 undefi ned on input line 16532. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 124 undefined on input line 16532. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 124 undefi ned on input line 16532. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 124 undefined on input line 16532. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 124 undefi ned on input line 16532. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 124 undefined on input line 16578. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 124 undefi ned on input line 16578. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 124 undefined on input line 16584. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 124 undefi ned on input line 16584. LaTeX Warning: Hyper reference `reference-manual/file-formats:edr' on page 124 undefined on input line 16620. LaTeX Warning: Reference `reference-manual/file-formats:edr' on page 124 undefi ned on input line 16620. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 124 undefined on input line 16622. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 124 undefi ned on input line 16622. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 124 undefined on input line 16623. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 124 undefi ned on input line 16623. [124] LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 125 undefined on input line 16629. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 125 undefi ned on input line 16629. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16631. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16631. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16631. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16631. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 125 undefined on input line 16747. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 125 undefi ned on input line 16747. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 125 undefined on input line 16747. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 125 undefi ned on input line 16747. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 125 undefined on input line 16747. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 125 undefi ned on input line 16747. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 125 undefined on input line 16747. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 125 undefi ned on input line 16747. [125] LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 126 undefined on input line 16826. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 126 undefi ned on input line 16826. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 126 undefined on input line 16839. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 126 undefi ned on input line 16839. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 126 undefined on input line 16839. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 126 undefi ned on input line 16839. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 126 undefined on input line 16839. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 126 undefi ned on input line 16839. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 126 undefined on input line 16839. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 126 undefi ned on input line 16839. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 126 undefined on input line 16839. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 126 undefi ned on input line 16839. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 126 undefined on input line 16839. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 126 undefi ned on input line 16839. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 126 undefined on input line 16839. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 126 undefi ned on input line 16839. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 126 undefined on input line 16843. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 126 undefi ned on input line 16843. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 126 undefined on input line 16843. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 126 undefi ned on input line 16843. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 126 undefined on input line 16843. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 126 undefi ned on input line 16843. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 126 undefined on input line 16843. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 126 undefi ned on input line 16843. [126] [127] LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 128 undefined on input line 16948. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 128 undefi ned on input line 16948. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 128 undefined on input line 16948. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 128 undefi ned on input line 16948. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 128 undefined on input line 16949. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 128 undefi ned on input line 16949. LaTeX Warning: Hyper reference `reference-manual/file-formats:edr' on page 128 undefined on input line 16949. LaTeX Warning: Reference `reference-manual/file-formats:edr' on page 128 undefi ned on input line 16949. LaTeX Warning: Hyper reference `reference-manual/file-formats:ndx' on page 128 undefined on input line 16950. LaTeX Warning: Reference `reference-manual/file-formats:ndx' on page 128 undefi ned on input line 16950. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 128 undefined on input line 16966. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 128 undefi ned on input line 16966. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 128 undefined on input line 16974. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 128 undefi ned on input line 16974. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 128 undefined on input line 16996. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 128 undefi ned on input line 16996. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 128 undefined on input line 16996. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 128 undefi ned on input line 16996. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 128 undefined on input line 16996. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 128 undefi ned on input line 16996. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 128 undefined on input line 16996. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 128 undefi ned on input line 16996. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 128 undefined on input line 16996. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 128 undefi ned on input line 16996. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 128 undefined on input line 16996. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 128 undefi ned on input line 16996. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 128 undefined on input line 16996. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 128 undefi ned on input line 16996. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 128 undefined on input line 17000. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 128 undefi ned on input line 17000. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 128 undefined on input line 17000. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 128 undefi ned on input line 17000. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 128 undefined on input line 17000. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 128 undefi ned on input line 17000. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 128 undefined on input line 17000. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 128 undefi ned on input line 17000. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 128 undefined on input line 17000. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 128 undefi ned on input line 17000. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 128 undefined on input line 17000. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 128 undefi ned on input line 17000. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 128 undefined on input line 17000. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 128 undefi ned on input line 17000. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 128 undefined on input line 17012. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 128 undefi ned on input line 17012. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 128 undefined on input line 17012. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 128 undefi ned on input line 17012. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 128 undefined on input line 17012. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 128 undefi ned on input line 17012. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 128 undefined on input line 17012. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 128 undefi ned on input line 17012. [128] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 129 undefined on input line 17154. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 129 undefi ned on input line 17154. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 129 undefined on input line 17155. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 129 undefi ned on input line 17155. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 129 undefined on input line 17160. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 129 undefi ned on input line 17160. [129] LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 130 undefined on input line 17190. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 130 undefi ned on input line 17190. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 130 undefined on input line 17190. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 130 undefi ned on input line 17190. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 130 undefined on input line 17190. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 130 undefi ned on input line 17190. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 130 undefined on input line 17190. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 130 undefi ned on input line 17190. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 130 undefined on input line 17194. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 130 undefi ned on input line 17194. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 130 undefined on input line 17194. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 130 undefi ned on input line 17194. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 130 undefined on input line 17194. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 130 undefi ned on input line 17194. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 130 undefined on input line 17194. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 130 undefi ned on input line 17194. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 130 undefined on input line 17194. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 130 undefi ned on input line 17194. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 130 undefined on input line 17194. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 130 undefi ned on input line 17194. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 130 undefined on input line 17194. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 130 undefi ned on input line 17194. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 130 undefined on input line 17260. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 130 undefi ned on input line 17260. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 130 undefined on input line 17260. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 130 undefi ned on input line 17260. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 130 undefined on input line 17260. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 130 undefi ned on input line 17260. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 130 undefined on input line 17260. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 130 undefi ned on input line 17260. [130] LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 131 undefined on input line 17328. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 131 undefi ned on input line 17328. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 131 undefined on input line 17332. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 131 undefi ned on input line 17332. [131] LaTeX Warning: Hyper reference `onlinehelp/gmx-rama::doc' on page 132 undefined on input line 17377. LaTeX Warning: Reference `onlinehelp/gmx-rama::doc' on page 132 undefined on in put line 17377. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 132 undefined on input line 17418. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 132 undefi ned on input line 17418. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 132 undefined on input line 17443. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 132 undefi ned on input line 17443. [132] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 133 undefined on input line 17538. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 133 undefi ned on input line 17538. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 133 undefined on input line 17538. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 133 undefi ned on input line 17538. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 133 undefined on input line 17538. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 133 undefi ned on input line 17538. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 133 undefined on input line 17538. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 133 undefi ned on input line 17538. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 133 undefined on input line 17538. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 133 undefi ned on input line 17538. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 133 undefined on input line 17538. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 133 undefi ned on input line 17538. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 133 undefined on input line 17538. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 133 undefi ned on input line 17538. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 133 undefined on input line 17542. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 133 undefi ned on input line 17542. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 133 undefined on input line 17542. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 133 undefi ned on input line 17542. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 133 undefined on input line 17542. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 133 undefi ned on input line 17542. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 133 undefined on input line 17542. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 133 undefi ned on input line 17542. [133] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 134 undefined on input line 17599. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 134 undefi ned on input line 17599. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 134 undefined on input line 17599. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 134 undefi ned on input line 17599. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 134 undefined on input line 17599. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 134 undefi ned on input line 17599. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 134 undefined on input line 17599. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 134 undefi ned on input line 17599. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 134 undefined on input line 17599. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 134 undefi ned on input line 17599. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 134 undefined on input line 17599. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 134 undefi ned on input line 17599. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 134 undefined on input line 17599. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 134 undefi ned on input line 17599. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 134 undefined on input line 17628. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 134 undefi ned on input line 17628. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 134 undefined on input line 17628. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 134 undefi ned on input line 17628. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 134 undefined on input line 17628. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 134 undefi ned on input line 17628. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 134 undefined on input line 17628. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 134 undefi ned on input line 17628. [134] LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 135 undefined on input line 17680. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 135 undefi ned on input line 17680. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 135 undefined on input line 17739. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 135 undefi ned on input line 17739. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 135 undefined on input line 17740. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 135 undefi ned on input line 17740. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 135 undefined on input line 17750. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 135 undefi ned on input line 17750. [135] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 136 undefined on input line 17769. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 136 undefi ned on input line 17769. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 136 undefined on input line 17769. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 136 undefi ned on input line 17769. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 136 undefined on input line 17769. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 136 undefi ned on input line 17769. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 136 undefined on input line 17769. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 136 undefi ned on input line 17769. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 136 undefined on input line 17769. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 136 undefi ned on input line 17769. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 136 undefined on input line 17769. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 136 undefi ned on input line 17769. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 136 undefined on input line 17769. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 136 undefi ned on input line 17769. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 136 undefined on input line 17839. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 136 undefi ned on input line 17839. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 136 undefined on input line 17839. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 136 undefi ned on input line 17839. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 136 undefined on input line 17839. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 136 undefi ned on input line 17839. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 136 undefined on input line 17839. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 136 undefi ned on input line 17839. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 136 undefined on input line 17851. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 136 undefi ned on input line 17851. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 136 undefined on input line 17863. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 136 undefi ned on input line 17863. [136] LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 137 undefined on input line 17906. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 137 undefi ned on input line 17906. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 137 undefined on input line 17908. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 137 undefi ned on input line 17908. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 137 undefined on input line 17919. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 137 undefi ned on input line 17919. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 137 undefined on input line 17919. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 137 undefi ned on input line 17919. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 137 undefined on input line 17919. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 137 undefi ned on input line 17919. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 137 undefined on input line 17919. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 137 undefi ned on input line 17919. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 137 undefined on input line 17923. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 137 undefi ned on input line 17923. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 137 undefined on input line 17923. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 137 undefi ned on input line 17923. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 137 undefined on input line 17923. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 137 undefi ned on input line 17923. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 137 undefined on input line 17923. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 137 undefi ned on input line 17923. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 137 undefined on input line 17940. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 137 undefi ned on input line 17940. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 137 undefined on input line 17940. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 137 undefi ned on input line 17940. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 137 undefined on input line 17940. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 137 undefi ned on input line 17940. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 137 undefined on input line 17953. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 137 undefi ned on input line 17953. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 137 undefined on input line 17953. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 137 undefi ned on input line 17953. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 137 undefined on input line 17953. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 137 undefi ned on input line 17953. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 137 undefined on input line 17953. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 137 undefi ned on input line 17953. [137] LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 138 undefined on input line 18032. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 138 undefi ned on input line 18032. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 138 undefined on input line 18032. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 138 undefi ned on input line 18032. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 138 undefined on input line 18032. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 138 undefi ned on input line 18032. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 138 undefined on input line 18032. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 138 undefi ned on input line 18032. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 138 undefined on input line 18045. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 138 undefi ned on input line 18045. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 138 undefined on input line 18045. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 138 undefi ned on input line 18045. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 138 undefined on input line 18045. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 138 undefi ned on input line 18045. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 138 undefined on input line 18045. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 138 undefi ned on input line 18045. [138] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 139 undefined on input line 18122. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 139 undefi ned on input line 18122. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 139 undefined on input line 18122. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 139 undefi ned on input line 18122. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 139 undefined on input line 18122. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 139 undefi ned on input line 18122. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 139 undefined on input line 18122. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 139 undefi ned on input line 18122. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 139 undefined on input line 18122. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 139 undefi ned on input line 18122. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 139 undefined on input line 18122. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 139 undefi ned on input line 18122. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 139 undefined on input line 18122. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 139 undefi ned on input line 18122. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 139 undefined on input line 18126. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 139 undefi ned on input line 18126. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 139 undefined on input line 18126. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 139 undefi ned on input line 18126. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 139 undefined on input line 18126. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 139 undefi ned on input line 18126. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 139 undefined on input line 18126. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 139 undefi ned on input line 18126. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 139 undefined on input line 18139. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 139 undefi ned on input line 18139. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 139 undefined on input line 18139. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 139 undefi ned on input line 18139. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 139 undefined on input line 18139. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 139 undefi ned on input line 18139. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 139 undefined on input line 18139. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 139 undefi ned on input line 18139. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 139 undefined on input line 18139. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 139 undefi ned on input line 18139. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 139 undefined on input line 18139. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 139 undefi ned on input line 18139. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 139 undefined on input line 18139. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 139 undefi ned on input line 18139. [139] LaTeX Warning: Hyper reference `onlinehelp/gmx-anaeig::doc' on page 140 undefin ed on input line 18257. LaTeX Warning: Reference `onlinehelp/gmx-anaeig::doc' on page 140 undefined on input line 18257. [140] LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 141 undefined on input line 18264. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 141 undefi ned on input line 18264. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 141 undefined on input line 18267. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 141 undefi ned on input line 18267. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 141 undefined on input line 18287. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 141 undefi ned on input line 18287. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 141 undefined on input line 18287. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 141 undefi ned on input line 18287. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 141 undefined on input line 18287. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 141 undefi ned on input line 18287. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 141 undefined on input line 18287. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 141 undefi ned on input line 18287. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 141 undefined on input line 18287. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 141 undefi ned on input line 18287. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 141 undefined on input line 18287. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 141 undefi ned on input line 18287. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 141 undefined on input line 18287. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 141 undefi ned on input line 18287. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 141 undefined on input line 18291. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 141 undefi ned on input line 18291. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 141 undefined on input line 18291. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 141 undefi ned on input line 18291. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 141 undefined on input line 18291. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 141 undefi ned on input line 18291. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 141 undefined on input line 18291. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 141 undefi ned on input line 18291. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 141 undefined on input line 18308. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 141 undefi ned on input line 18308. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 141 undefined on input line 18308. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 141 undefi ned on input line 18308. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 141 undefined on input line 18308. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 141 undefi ned on input line 18308. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 141 undefined on input line 18312. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 141 undefi ned on input line 18312. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 141 undefined on input line 18312. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 141 undefi ned on input line 18312. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 141 undefined on input line 18312. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 141 undefi ned on input line 18312. [141] LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 142 undefined on input line 18443. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 142 undefi ned on input line 18443. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 142 undefined on input line 18443. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 142 undefi ned on input line 18443. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 142 undefined on input line 18443. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 142 undefi ned on input line 18443. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 142 undefined on input line 18443. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 142 undefi ned on input line 18443. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 142 undefined on input line 18451. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 142 undefi ned on input line 18451. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 142 undefined on input line 18451. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 142 undefi ned on input line 18451. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 142 undefined on input line 18451. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 142 undefi ned on input line 18451. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 142 undefined on input line 18451. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 142 undefi ned on input line 18451. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 142 undefined on input line 18451. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 142 undefi ned on input line 18451. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 142 undefined on input line 18451. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 142 undefi ned on input line 18451. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 142 undefined on input line 18451. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 142 undefi ned on input line 18451. [142] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 143 undefined on input line 18501. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 143 undefi ned on input line 18501. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 143 undefined on input line 18501. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 143 undefi ned on input line 18501. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 143 undefined on input line 18501. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 143 undefi ned on input line 18501. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 143 undefined on input line 18501. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 143 undefi ned on input line 18501. [143] LaTeX Warning: Hyper reference `onlinehelp/gmx-energy::doc' on page 144 undefin ed on input line 18563. LaTeX Warning: Reference `onlinehelp/gmx-energy::doc' on page 144 undefined on input line 18563. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 144 undefined on input line 18635. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 144 undefi ned on input line 18635. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 144 undefined on input line 18635. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 144 undefi ned on input line 18635. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 144 undefined on input line 18635. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 144 undefi ned on input line 18635. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 144 undefined on input line 18635. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 144 undefi ned on input line 18635. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 144 undefined on input line 18635. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 144 undefi ned on input line 18635. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 144 undefined on input line 18635. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 144 undefi ned on input line 18635. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 144 undefined on input line 18635. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 144 undefi ned on input line 18635. [144] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 145 undefined on input line 18677. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 145 undefi ned on input line 18677. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 145 undefined on input line 18677. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 145 undefi ned on input line 18677. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 145 undefined on input line 18677. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 145 undefi ned on input line 18677. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 145 undefined on input line 18677. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 145 undefi ned on input line 18677. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 145 undefined on input line 18740. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 145 undefi ned on input line 18740. LaTeX Warning: Hyper reference `reference-manual/file-formats:dat' on page 145 undefined on input line 18742. LaTeX Warning: Reference `reference-manual/file-formats:dat' on page 145 undefi ned on input line 18742. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 145 undefined on input line 18743. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 145 undefi ned on input line 18743. [145] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 146 undefined on input line 18783. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 146 undefi ned on input line 18783. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 146 undefined on input line 18783. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 146 undefi ned on input line 18783. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 146 undefined on input line 18783. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 146 undefi ned on input line 18783. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 146 undefined on input line 18783. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 146 undefi ned on input line 18783. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 146 undefined on input line 18783. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 146 undefi ned on input line 18783. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 146 undefined on input line 18783. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 146 undefi ned on input line 18783. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 146 undefined on input line 18783. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 146 undefi ned on input line 18783. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 146 undefined on input line 18787. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 146 undefi ned on input line 18787. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 146 undefined on input line 18787. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 146 undefi ned on input line 18787. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 146 undefined on input line 18787. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 146 undefi ned on input line 18787. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 146 undefined on input line 18787. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 146 undefi ned on input line 18787. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 146 undefined on input line 18825. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 146 undefi ned on input line 18825. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 146 undefined on input line 18825. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 146 undefi ned on input line 18825. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 146 undefined on input line 18825. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 146 undefi ned on input line 18825. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 146 undefined on input line 18825. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 146 undefi ned on input line 18825. [146] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 147 undefined on input line 18921. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 147 undefi ned on input line 18921. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 147 undefined on input line 18921. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 147 undefi ned on input line 18921. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 147 undefined on input line 18921. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 147 undefi ned on input line 18921. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 147 undefined on input line 18921. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 147 undefi ned on input line 18921. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 147 undefined on input line 18921. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 147 undefi ned on input line 18921. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 147 undefined on input line 18921. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 147 undefi ned on input line 18921. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 147 undefined on input line 18921. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 147 undefi ned on input line 18921. [147] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 148 undefined on input line 18967. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 148 undefi ned on input line 18967. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 148 undefined on input line 18967. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 148 undefi ned on input line 18967. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 148 undefined on input line 18967. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 148 undefi ned on input line 18967. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 148 undefined on input line 18967. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 148 undefi ned on input line 18967. LaTeX Warning: Hyper reference `onlinehelp/gmx-dipoles::doc' on page 148 undefi ned on input line 19033. LaTeX Warning: Reference `onlinehelp/gmx-dipoles::doc' on page 148 undefined on input line 19033. [148] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 149 undefined on input line 19113. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 149 undefi ned on input line 19113. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 149 undefined on input line 19113. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 149 undefi ned on input line 19113. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 149 undefined on input line 19113. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 149 undefi ned on input line 19113. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 149 undefined on input line 19113. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 149 undefi ned on input line 19113. [149] [150] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 151 undefined on input line 19260. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 151 undefi ned on input line 19260. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 151 undefined on input line 19260. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 151 undefi ned on input line 19260. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 151 undefined on input line 19260. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 151 undefi ned on input line 19260. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 151 undefined on input line 19260. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 151 undefi ned on input line 19260. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 151 undefined on input line 19260. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 151 undefi ned on input line 19260. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 151 undefined on input line 19260. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 151 undefi ned on input line 19260. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 151 undefined on input line 19260. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 151 undefi ned on input line 19260. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 151 undefined on input line 19338. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 151 undefi ned on input line 19338. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 151 undefined on input line 19338. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 151 undefi ned on input line 19338. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 151 undefined on input line 19338. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 151 undefi ned on input line 19338. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 151 undefined on input line 19338. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 151 undefi ned on input line 19338. [151] LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 152 undefined on input line 19402. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 152 undefi ned on input line 19402. [152] LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 153 undefined on input line 19470. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 153 undefi ned on input line 19470. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 153 undefined on input line 19492. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 153 undefi ned on input line 19492. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 153 undefined on input line 19492. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 153 undefi ned on input line 19492. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 153 undefined on input line 19492. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 153 undefi ned on input line 19492. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 153 undefined on input line 19492. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 153 undefi ned on input line 19492. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 153 undefined on input line 19492. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 153 undefi ned on input line 19492. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 153 undefined on input line 19492. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 153 undefi ned on input line 19492. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 153 undefined on input line 19492. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 153 undefi ned on input line 19492. [153] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 154 undefined on input line 19558. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 154 undefi ned on input line 19558. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 154 undefined on input line 19558. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 154 undefi ned on input line 19558. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 154 undefined on input line 19558. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 154 undefi ned on input line 19558. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 154 undefined on input line 19558. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 154 undefi ned on input line 19558. LaTeX Warning: Hyper reference `onlinehelp/gmx-pairdist::doc' on page 154 undef ined on input line 19626. LaTeX Warning: Reference `onlinehelp/gmx-pairdist::doc' on page 154 undefined o n input line 19626. [154] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 155 undefined on input line 19636. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 155 undefi ned on input line 19636. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 155 undefined on input line 19636. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 155 undefi ned on input line 19636. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 155 undefined on input line 19636. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 155 undefi ned on input line 19636. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 155 undefined on input line 19636. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 155 undefi ned on input line 19636. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 155 undefined on input line 19636. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 155 undefi ned on input line 19636. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 155 undefined on input line 19636. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 155 undefi ned on input line 19636. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 155 undefined on input line 19636. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 155 undefi ned on input line 19636. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 155 undefined on input line 19640. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 155 undefi ned on input line 19640. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 155 undefined on input line 19640. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 155 undefi ned on input line 19640. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 155 undefined on input line 19640. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 155 undefi ned on input line 19640. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 155 undefined on input line 19640. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 155 undefi ned on input line 19640. [155] LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 156 undefined on input line 19778. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 156 undefi ned on input line 19778. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 156 undefined on input line 19778. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 156 undefi ned on input line 19778. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 156 undefined on input line 19778. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 156 undefi ned on input line 19778. [156] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 157 undefined on input line 19828. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 157 undefi ned on input line 19828. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 157 undefined on input line 19828. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 157 undefi ned on input line 19828. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 157 undefined on input line 19828. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 157 undefi ned on input line 19828. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 157 undefined on input line 19828. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 157 undefi ned on input line 19828. [157] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 158 undefined on input line 19987. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 158 undefi ned on input line 19987. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 158 undefined on input line 19987. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 158 undefi ned on input line 19987. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 158 undefined on input line 19987. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 158 undefi ned on input line 19987. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 158 undefined on input line 19987. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 158 undefi ned on input line 19987. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 158 undefined on input line 19987. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 158 undefi ned on input line 19987. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 158 undefined on input line 19987. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 158 undefi ned on input line 19987. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 158 undefined on input line 19987. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 158 undefi ned on input line 19987. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 158 undefined on input line 19991. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 158 undefi ned on input line 19991. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 158 undefined on input line 19991. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 158 undefi ned on input line 19991. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 158 undefined on input line 19991. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 158 undefi ned on input line 19991. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 158 undefined on input line 19991. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 158 undefi ned on input line 19991. [158] [159] LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 160 undefined on input line 20114. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 160 undefi ned on input line 20114. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 160 undefined on input line 20115. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 160 undefi ned on input line 20115. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 160 undefined on input line 20115. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 160 undefi ned on input line 20115. LaTeX Warning: Hyper reference `reference-manual/file-formats:edr' on page 160 undefined on input line 20116. LaTeX Warning: Reference `reference-manual/file-formats:edr' on page 160 undefi ned on input line 20116. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 160 undefined on input line 20116. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 160 undefi ned on input line 20116. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 160 undefined on input line 20117. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 160 undefi ned on input line 20117. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 160 undefined on input line 20134. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 160 undefi ned on input line 20134. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 160 undefined on input line 20134. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 160 undefi ned on input line 20134. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 160 undefined on input line 20134. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 160 undefi ned on input line 20134. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 160 undefined on input line 20134. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 160 undefi ned on input line 20134. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 160 undefined on input line 20134. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 160 undefi ned on input line 20134. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 160 undefined on input line 20134. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 160 undefi ned on input line 20134. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 160 undefined on input line 20134. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 160 undefi ned on input line 20134. [160] LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 161 undefined on input line 20189. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 161 undefi ned on input line 20189. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 161 undefined on input line 20237. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 161 undefi ned on input line 20237. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 161 undefined on input line 20237. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 161 undefi ned on input line 20237. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 161 undefined on input line 20237. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 161 undefi ned on input line 20237. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 161 undefined on input line 20237. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 161 undefi ned on input line 20237. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 161 undefined on input line 20237. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 161 undefi ned on input line 20237. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 161 undefined on input line 20237. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 161 undefi ned on input line 20237. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 161 undefined on input line 20237. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 161 undefi ned on input line 20237. [161] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 162 undefined on input line 20287. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 162 undefi ned on input line 20287. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 162 undefined on input line 20287. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 162 undefi ned on input line 20287. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 162 undefined on input line 20287. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 162 undefi ned on input line 20287. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 162 undefined on input line 20287. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 162 undefi ned on input line 20287. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 162 undefined on input line 20335. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 162 undefi ned on input line 20335. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 162 undefined on input line 20336. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 162 undefi ned on input line 20336. [162] LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 163 undefined on input line 20391. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 163 undefi ned on input line 20391. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 163 undefined on input line 20406. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 163 undefi ned on input line 20406. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 163 undefined on input line 20418. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 163 undefi ned on input line 20418. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 163 undefined on input line 20436. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 163 undefi ned on input line 20436. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 163 undefined on input line 20457. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 163 undefi ned on input line 20457. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 163 undefined on input line 20457. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 163 undefi ned on input line 20457. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 163 undefined on input line 20457. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 163 undefi ned on input line 20457. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 163 undefined on input line 20457. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 163 undefi ned on input line 20457. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 163 undefined on input line 20474. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 163 undefi ned on input line 20474. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 163 undefined on input line 20474. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 163 undefi ned on input line 20474. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 163 undefined on input line 20474. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 163 undefi ned on input line 20474. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 163 undefined on input line 20487. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 163 undefi ned on input line 20487. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 163 undefined on input line 20487. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 163 undefi ned on input line 20487. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 163 undefined on input line 20487. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 163 undefi ned on input line 20487. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 163 undefined on input line 20487. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 163 undefi ned on input line 20487. [163] LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 164 undefined on input line 20583. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 164 undefi ned on input line 20583. [164] LaTeX Warning: Hyper reference `onlinehelp/gmx-trjconv::doc' on page 165 undefi ned on input line 20596. LaTeX Warning: Reference `onlinehelp/gmx-trjconv::doc' on page 165 undefined on input line 20596. [165] [166] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 167 undefined on input line 20820. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 167 undefi ned on input line 20820. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 167 undefined on input line 20820. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 167 undefi ned on input line 20820. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 167 undefined on input line 20820. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 167 undefi ned on input line 20820. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 167 undefined on input line 20820. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 167 undefi ned on input line 20820. [167] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 168 undefined on input line 20922. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 168 undefi ned on input line 20922. LaTeX Warning: Hyper reference `onlinehelp/gmx-dos::doc' on page 168 undefined on input line 20992. LaTeX Warning: Reference `onlinehelp/gmx-dos::doc' on page 168 undefined on inp ut line 20992. [168] [169] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 170 undefined on input line 21129. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 170 undefi ned on input line 21129. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 170 undefined on input line 21129. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 170 undefi ned on input line 21129. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 170 undefined on input line 21129. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 170 undefi ned on input line 21129. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 170 undefined on input line 21129. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 170 undefi ned on input line 21129. [170] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 171 undefined on input line 21270. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 171 undefi ned on input line 21270. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 171 undefined on input line 21270. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 171 undefi ned on input line 21270. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 171 undefined on input line 21270. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 171 undefi ned on input line 21270. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 171 undefined on input line 21270. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 171 undefi ned on input line 21270. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 171 undefined on input line 21270. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 171 undefi ned on input line 21270. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 171 undefined on input line 21270. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 171 undefi ned on input line 21270. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 171 undefined on input line 21270. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 171 undefi ned on input line 21270. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 171 undefined on input line 21274. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 171 undefi ned on input line 21274. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 171 undefined on input line 21274. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 171 undefi ned on input line 21274. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 171 undefined on input line 21274. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 171 undefi ned on input line 21274. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 171 undefined on input line 21274. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 171 undefi ned on input line 21274. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 171 undefined on input line 21291. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 171 undefi ned on input line 21291. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 171 undefined on input line 21291. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 171 undefi ned on input line 21291. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 171 undefined on input line 21291. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 171 undefi ned on input line 21291. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 171 undefined on input line 21291. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 171 undefi ned on input line 21291. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 171 undefined on input line 21291. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 171 undefi ned on input line 21291. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 171 undefined on input line 21291. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 171 undefi ned on input line 21291. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 171 undefined on input line 21291. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 171 undefi ned on input line 21291. [171] [172] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 173 undefined on input line 21422. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 173 undefi ned on input line 21422. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 173 undefined on input line 21422. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 173 undefi ned on input line 21422. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 173 undefined on input line 21422. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 173 undefi ned on input line 21422. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 173 undefined on input line 21422. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 173 undefi ned on input line 21422. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 173 undefined on input line 21422. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 173 undefi ned on input line 21422. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 173 undefined on input line 21422. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 173 undefi ned on input line 21422. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 173 undefined on input line 21422. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 173 undefi ned on input line 21422. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 173 undefined on input line 21426. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 173 undefi ned on input line 21426. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 173 undefined on input line 21426. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 173 undefi ned on input line 21426. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 173 undefined on input line 21426. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 173 undefi ned on input line 21426. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 173 undefined on input line 21426. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 173 undefi ned on input line 21426. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 173 undefined on input line 21439. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 173 undefi ned on input line 21439. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 173 undefined on input line 21439. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 173 undefi ned on input line 21439. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 173 undefined on input line 21439. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 173 undefi ned on input line 21439. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 173 undefined on input line 21439. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 173 undefi ned on input line 21439. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 173 undefined on input line 21439. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 173 undefi ned on input line 21439. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 173 undefined on input line 21439. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 173 undefi ned on input line 21439. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 173 undefined on input line 21443. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 173 undefi ned on input line 21443. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 173 undefined on input line 21443. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 173 undefi ned on input line 21443. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 173 undefined on input line 21443. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 173 undefi ned on input line 21443. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 173 undefined on input line 21443. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 173 undefi ned on input line 21443. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 173 undefined on input line 21443. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 173 undefi ned on input line 21443. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 173 undefined on input line 21443. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 173 undefi ned on input line 21443. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 173 undefined on input line 21464. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 173 undefi ned on input line 21464. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 173 undefined on input line 21464. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 173 undefi ned on input line 21464. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 173 undefined on input line 21464. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 173 undefi ned on input line 21464. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 173 undefined on input line 21464. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 173 undefi ned on input line 21464. [173] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 174 undefined on input line 21547. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 174 undefi ned on input line 21547. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 174 undefined on input line 21547. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 174 undefi ned on input line 21547. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 174 undefined on input line 21547. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 174 undefi ned on input line 21547. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 174 undefined on input line 21547. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 174 undefi ned on input line 21547. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 174 undefined on input line 21547. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 174 undefi ned on input line 21547. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 174 undefined on input line 21547. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 174 undefi ned on input line 21547. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 174 undefined on input line 21547. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 174 undefi ned on input line 21547. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 174 undefined on input line 21551. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 174 undefi ned on input line 21551. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 174 undefined on input line 21551. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 174 undefi ned on input line 21551. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 174 undefined on input line 21551. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 174 undefi ned on input line 21551. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 174 undefined on input line 21551. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 174 undefi ned on input line 21551. [174] [175] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 176 undefined on input line 21715. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 176 undefi ned on input line 21715. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 176 undefined on input line 21715. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 176 undefi ned on input line 21715. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 176 undefined on input line 21715. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 176 undefi ned on input line 21715. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 176 undefined on input line 21715. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 176 undefi ned on input line 21715. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 176 undefined on input line 21715. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 176 undefi ned on input line 21715. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 176 undefined on input line 21715. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 176 undefi ned on input line 21715. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 176 undefined on input line 21715. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 176 undefi ned on input line 21715. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 176 undefined on input line 21719. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 176 undefi ned on input line 21719. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 176 undefined on input line 21719. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 176 undefi ned on input line 21719. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 176 undefined on input line 21719. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 176 undefi ned on input line 21719. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 176 undefined on input line 21719. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 176 undefi ned on input line 21719. [176] LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 177 undefined on input line 21856. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 177 undefi ned on input line 21856. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 177 undefined on input line 21856. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 177 undefi ned on input line 21856. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 177 undefined on input line 21856. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 177 undefi ned on input line 21856. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 177 undefined on input line 21856. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 177 undefi ned on input line 21856. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 177 undefined on input line 21860. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 177 undefi ned on input line 21860. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 177 undefined on input line 21860. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 177 undefi ned on input line 21860. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 177 undefined on input line 21860. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 177 undefi ned on input line 21860. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 177 undefined on input line 21860. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 177 undefi ned on input line 21860. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 177 undefined on input line 21860. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 177 undefi ned on input line 21860. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 177 undefined on input line 21860. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 177 undefi ned on input line 21860. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 177 undefined on input line 21860. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 177 undefi ned on input line 21860. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 177 undefined on input line 21869. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 177 undefi ned on input line 21869. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 177 undefined on input line 21869. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 177 undefi ned on input line 21869. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 177 undefined on input line 21869. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 177 undefi ned on input line 21869. [177] LaTeX Warning: Hyper reference `onlinehelp/gmx-insert-molecules::doc' on page 1 78 undefined on input line 21947. LaTeX Warning: Reference `onlinehelp/gmx-insert-molecules::doc' on page 178 und efined on input line 21947. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 178 undefined on input line 21979. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 178 undefi ned on input line 21979. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 178 undefined on input line 21979. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 178 undefi ned on input line 21979. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 178 undefined on input line 21979. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 178 undefi ned on input line 21979. [178] LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 179 undefined on input line 22020. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 179 undefi ned on input line 22020. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 179 undefined on input line 22076. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 179 undefi ned on input line 22076. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 179 undefined on input line 22093. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 179 undefi ned on input line 22093. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 179 undefined on input line 22093. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 179 undefi ned on input line 22093. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 179 undefined on input line 22093. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 179 undefi ned on input line 22093. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 179 undefined on input line 22093. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 179 undefi ned on input line 22093. [179] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun::doc' on page 180 undefine d on input line 22182. LaTeX Warning: Reference `onlinehelp/gmx-mdrun::doc' on page 180 undefined on i nput line 22182. [180] LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 181 undefined on input line 22211. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 181 undefi ned on input line 22211. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 181 undefined on input line 22236. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 181 undefi ned on input line 22236. LaTeX Warning: Hyper reference `onlinehelp/gmx-convert-tpr::doc' on page 181 un defined on input line 22244. LaTeX Warning: Reference `onlinehelp/gmx-convert-tpr::doc' on page 181 undefine d on input line 22244. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun::doc' on page 181 undefine d on input line 22245. LaTeX Warning: Reference `onlinehelp/gmx-mdrun::doc' on page 181 undefined on i nput line 22245. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 181 undefined on input line 22248. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 181 undefi ned on input line 22248. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun::doc' on page 181 undefine d on input line 22251. LaTeX Warning: Reference `onlinehelp/gmx-mdrun::doc' on page 181 undefined on i nput line 22251. LaTeX Warning: Hyper reference `onlinehelp/gmx-dump::doc' on page 181 undefined on input line 22269. LaTeX Warning: Reference `onlinehelp/gmx-dump::doc' on page 181 undefined on in put line 22269. LaTeX Warning: Hyper reference `onlinehelp/gmx-check::doc' on page 181 undefine d on input line 22270. LaTeX Warning: Reference `onlinehelp/gmx-check::doc' on page 181 undefined on i nput line 22270. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 181 undefined on input line 22292. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 181 undefi ned on input line 22292. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 181 undefined on input line 22292. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 181 undefi ned on input line 22292. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 181 undefined on input line 22292. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 181 undefi ned on input line 22292. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 181 undefined on input line 22292. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 181 undefi ned on input line 22292. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 181 undefined on input line 22296. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 181 undefi ned on input line 22296. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 181 undefined on input line 22296. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 181 undefi ned on input line 22296. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 181 undefined on input line 22296. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 181 undefi ned on input line 22296. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 181 undefined on input line 22296. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 181 undefi ned on input line 22296. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 181 undefined on input line 22300. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 181 undefi ned on input line 22300. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 181 undefined on input line 22300. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 181 undefi ned on input line 22300. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 181 undefined on input line 22300. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 181 undefi ned on input line 22300. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 181 undefined on input line 22300. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 181 undefi ned on input line 22300. [181] LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 182 undefined on input line 22312. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 182 undefi ned on input line 22312. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 182 undefined on input line 22312. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 182 undefi ned on input line 22312. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 182 undefined on input line 22312. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 182 undefi ned on input line 22312. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 182 undefined on input line 22329. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 182 undefi ned on input line 22329. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 182 undefined on input line 22329. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 182 undefi ned on input line 22329. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 182 undefined on input line 22329. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 182 undefi ned on input line 22329. [182] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 183 undefined on input line 22428. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 183 undefi ned on input line 22428. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 183 undefined on input line 22428. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 183 undefi ned on input line 22428. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 183 undefined on input line 22428. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 183 undefi ned on input line 22428. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 183 undefined on input line 22428. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 183 undefi ned on input line 22428. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 183 undefined on input line 22428. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 183 undefi ned on input line 22428. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 183 undefined on input line 22428. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 183 undefi ned on input line 22428. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 183 undefined on input line 22428. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 183 undefi ned on input line 22428. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 183 undefined on input line 22432. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 183 undefi ned on input line 22432. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 183 undefined on input line 22432. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 183 undefi ned on input line 22432. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 183 undefined on input line 22432. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 183 undefi ned on input line 22432. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 183 undefined on input line 22432. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 183 undefi ned on input line 22432. [183] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 184 undefined on input line 22550. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 184 undefi ned on input line 22550. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 184 undefined on input line 22550. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 184 undefi ned on input line 22550. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 184 undefined on input line 22550. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 184 undefi ned on input line 22550. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 184 undefined on input line 22550. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 184 undefi ned on input line 22550. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 184 undefined on input line 22550. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 184 undefi ned on input line 22550. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 184 undefined on input line 22550. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 184 undefi ned on input line 22550. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 184 undefined on input line 22550. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 184 undefi ned on input line 22550. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 184 undefined on input line 22554. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 184 undefi ned on input line 22554. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 184 undefined on input line 22554. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 184 undefi ned on input line 22554. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 184 undefined on input line 22554. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 184 undefi ned on input line 22554. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 184 undefined on input line 22554. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 184 undefi ned on input line 22554. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 184 undefined on input line 22592. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 184 undefi ned on input line 22592. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 184 undefined on input line 22592. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 184 undefi ned on input line 22592. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 184 undefined on input line 22592. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 184 undefi ned on input line 22592. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 184 undefined on input line 22592. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 184 undefi ned on input line 22592. [184] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 185 undefined on input line 22679. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 185 undefi ned on input line 22679. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 185 undefined on input line 22679. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 185 undefi ned on input line 22679. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 185 undefined on input line 22679. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 185 undefi ned on input line 22679. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 185 undefined on input line 22679. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 185 undefi ned on input line 22679. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 185 undefined on input line 22679. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 185 undefi ned on input line 22679. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 185 undefined on input line 22679. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 185 undefi ned on input line 22679. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 185 undefined on input line 22679. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 185 undefi ned on input line 22679. [185] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 186 undefined on input line 22721. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 186 undefi ned on input line 22721. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 186 undefined on input line 22721. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 186 undefi ned on input line 22721. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 186 undefined on input line 22721. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 186 undefi ned on input line 22721. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 186 undefined on input line 22721. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 186 undefi ned on input line 22721. [186] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 187 undefined on input line 22821. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 187 undefi ned on input line 22821. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 187 undefined on input line 22821. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 187 undefi ned on input line 22821. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 187 undefined on input line 22821. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 187 undefi ned on input line 22821. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 187 undefined on input line 22821. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 187 undefi ned on input line 22821. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 187 undefined on input line 22821. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 187 undefi ned on input line 22821. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 187 undefined on input line 22821. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 187 undefi ned on input line 22821. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 187 undefined on input line 22821. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 187 undefi ned on input line 22821. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 187 undefined on input line 22825. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 187 undefi ned on input line 22825. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 187 undefined on input line 22825. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 187 undefi ned on input line 22825. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 187 undefined on input line 22825. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 187 undefi ned on input line 22825. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 187 undefined on input line 22825. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 187 undefi ned on input line 22825. [187] [188] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 189 undefined on input line 23065. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 189 undefi ned on input line 23065. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 189 undefined on input line 23065. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 189 undefi ned on input line 23065. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 189 undefined on input line 23065. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 189 undefi ned on input line 23065. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 189 undefined on input line 23065. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 189 undefi ned on input line 23065. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 189 undefined on input line 23065. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 189 undefi ned on input line 23065. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 189 undefined on input line 23065. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 189 undefi ned on input line 23065. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 189 undefined on input line 23065. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 189 undefi ned on input line 23065. [189] [190] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 191 undefined on input line 23203. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 191 undefi ned on input line 23203. [191] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 192 undefined on input line 23330. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 192 undefi ned on input line 23330. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 192 undefined on input line 23330. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 192 undefi ned on input line 23330. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 192 undefined on input line 23330. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 192 undefi ned on input line 23330. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 192 undefined on input line 23330. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 192 undefi ned on input line 23330. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 192 undefined on input line 23330. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 192 undefi ned on input line 23330. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 192 undefined on input line 23330. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 192 undefi ned on input line 23330. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 192 undefined on input line 23330. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 192 undefi ned on input line 23330. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 192 undefined on input line 23339. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 192 undefi ned on input line 23339. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 192 undefined on input line 23339. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 192 undefi ned on input line 23339. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 192 undefined on input line 23339. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 192 undefi ned on input line 23339. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 192 undefined on input line 23360. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 192 undefi ned on input line 23360. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 192 undefined on input line 23360. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 192 undefi ned on input line 23360. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 192 undefined on input line 23360. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 192 undefi ned on input line 23360. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 192 undefined on input line 23360. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 192 undefi ned on input line 23360. [192] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 193 undefined on input line 23450. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 193 undefi ned on input line 23450. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 193 undefined on input line 23450. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 193 undefi ned on input line 23450. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 193 undefined on input line 23450. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 193 undefi ned on input line 23450. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 193 undefined on input line 23450. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 193 undefi ned on input line 23450. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 193 undefined on input line 23450. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 193 undefi ned on input line 23450. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 193 undefined on input line 23450. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 193 undefi ned on input line 23450. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 193 undefined on input line 23450. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 193 undefi ned on input line 23450. [193] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 194 undefined on input line 23568. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 194 undefi ned on input line 23568. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 194 undefined on input line 23568. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 194 undefi ned on input line 23568. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 194 undefined on input line 23568. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 194 undefi ned on input line 23568. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 194 undefined on input line 23568. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 194 undefi ned on input line 23568. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 194 undefined on input line 23568. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 194 undefi ned on input line 23568. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 194 undefined on input line 23568. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 194 undefi ned on input line 23568. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 194 undefined on input line 23568. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 194 undefi ned on input line 23568. [194] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 195 undefined on input line 23614. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 195 undefi ned on input line 23614. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 195 undefined on input line 23614. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 195 undefi ned on input line 23614. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 195 undefined on input line 23614. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 195 undefi ned on input line 23614. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 195 undefined on input line 23614. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 195 undefi ned on input line 23614. [195] LaTeX Warning: Hyper reference `onlinehelp/gmx-editconf::doc' on page 196 undef ined on input line 23705. LaTeX Warning: Reference `onlinehelp/gmx-editconf::doc' on page 196 undefined o n input line 23705. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 196 undefined on input line 23718. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 196 undefi ned on input line 23718. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 196 undefined on input line 23718. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 196 undefi ned on input line 23718. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 196 undefined on input line 23718. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 196 undefi ned on input line 23718. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 196 undefined on input line 23718. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 196 undefi ned on input line 23718. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 196 undefined on input line 23722. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 196 undefi ned on input line 23722. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 196 undefined on input line 23722. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 196 undefi ned on input line 23722. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 196 undefined on input line 23722. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 196 undefi ned on input line 23722. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 196 undefined on input line 23722. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 196 undefi ned on input line 23722. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 196 undefined on input line 23739. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 196 undefi ned on input line 23739. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 196 undefined on input line 23739. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 196 undefi ned on input line 23739. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 196 undefined on input line 23739. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 196 undefi ned on input line 23739. [196] LaTeX Warning: Hyper reference `reference-manual/file-formats:edr' on page 197 undefined on input line 23821. LaTeX Warning: Reference `reference-manual/file-formats:edr' on page 197 undefi ned on input line 23821. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 197 undefined on input line 23862. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 197 undefi ned on input line 23862. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 197 undefined on input line 23862. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 197 undefi ned on input line 23862. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 197 undefined on input line 23862. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 197 undefi ned on input line 23862. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 197 undefined on input line 23862. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 197 undefi ned on input line 23862. [197] LaTeX Warning: Hyper reference `onlinehelp/gmx-covar::doc' on page 198 undefine d on input line 23917. LaTeX Warning: Reference `onlinehelp/gmx-covar::doc' on page 198 undefined on i nput line 23917. LaTeX Warning: Hyper reference `onlinehelp/gmx-nmeig::doc' on page 198 undefine d on input line 23918. LaTeX Warning: Reference `onlinehelp/gmx-nmeig::doc' on page 198 undefined on i nput line 23918. [198] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 199 undefined on input line 23981. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 199 undefi ned on input line 23981. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 199 undefined on input line 24003. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 199 undefi ned on input line 24003. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 199 undefined on input line 24010. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 199 undefi ned on input line 24010. LaTeX Warning: Hyper reference `reference-manual/file-formats:edi' on page 199 undefined on input line 24014. LaTeX Warning: Reference `reference-manual/file-formats:edi' on page 199 undefi ned on input line 24014. LaTeX Warning: Hyper reference `reference-manual/file-formats:edi' on page 199 undefined on input line 24016. LaTeX Warning: Reference `reference-manual/file-formats:edi' on page 199 undefi ned on input line 24016. LaTeX Warning: Hyper reference `reference-manual/file-formats:edi' on page 199 undefined on input line 24016. LaTeX Warning: Reference `reference-manual/file-formats:edi' on page 199 undefi ned on input line 24016. LaTeX Warning: Hyper reference `reference-manual/file-formats:edi' on page 199 undefined on input line 24064. LaTeX Warning: Reference `reference-manual/file-formats:edi' on page 199 undefi ned on input line 24064. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 199 undefined on input line 24075. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 199 undefi ned on input line 24075. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 199 undefined on input line 24075. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 199 undefi ned on input line 24075. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 199 undefined on input line 24075. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 199 undefi ned on input line 24075. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 199 undefined on input line 24083. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 199 undefi ned on input line 24083. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 199 undefined on input line 24083. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 199 undefi ned on input line 24083. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 199 undefined on input line 24083. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 199 undefi ned on input line 24083. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 199 undefined on input line 24083. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 199 undefi ned on input line 24083. [199] LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 200 undefined on input line 24091. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 200 undefi ned on input line 24091. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 200 undefined on input line 24091. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 200 undefi ned on input line 24091. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 200 undefined on input line 24091. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 200 undefi ned on input line 24091. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 200 undefined on input line 24091. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 200 undefi ned on input line 24091. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 200 undefined on input line 24095. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 200 undefi ned on input line 24095. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 200 undefined on input line 24095. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 200 undefi ned on input line 24095. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 200 undefined on input line 24095. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 200 undefi ned on input line 24095. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 200 undefined on input line 24095. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 200 undefi ned on input line 24095. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 200 undefined on input line 24145. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 200 undefi ned on input line 24145. [200] LaTeX Warning: Hyper reference `onlinehelp/gmx-select::doc' on page 201 undefin ed on input line 24255. LaTeX Warning: Reference `onlinehelp/gmx-select::doc' on page 201 undefined on input line 24255. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 201 undefined on input line 24267. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 201 undefi ned on input line 24267. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 201 undefined on input line 24267. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 201 undefi ned on input line 24267. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 201 undefined on input line 24267. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 201 undefi ned on input line 24267. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 201 undefined on input line 24267. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 201 undefi ned on input line 24267. [201] LaTeX Warning: Hyper reference `onlinehelp/gmx-xpm2ps::doc' on page 202 undefin ed on input line 24323. LaTeX Warning: Reference `onlinehelp/gmx-xpm2ps::doc' on page 202 undefined on input line 24323. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 202 undefined on input line 24333. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 202 undefi ned on input line 24333. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 202 undefined on input line 24333. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 202 undefi ned on input line 24333. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 202 undefined on input line 24333. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 202 undefi ned on input line 24333. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 202 undefined on input line 24333. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 202 undefi ned on input line 24333. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 202 undefined on input line 24333. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 202 undefi ned on input line 24333. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 202 undefined on input line 24333. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 202 undefi ned on input line 24333. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 202 undefined on input line 24333. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 202 undefi ned on input line 24333. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 202 undefined on input line 24337. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 202 undefi ned on input line 24337. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 202 undefined on input line 24337. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 202 undefi ned on input line 24337. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 202 undefined on input line 24337. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 202 undefi ned on input line 24337. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 202 undefined on input line 24337. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 202 undefi ned on input line 24337. [202] LaTeX Warning: Hyper reference `onlinehelp/gmx-nmeig::doc' on page 203 undefine d on input line 24435. LaTeX Warning: Reference `onlinehelp/gmx-nmeig::doc' on page 203 undefined on i nput line 24435. LaTeX Warning: Hyper reference `reference-manual/file-formats:edi' on page 203 undefined on input line 24463. LaTeX Warning: Reference `reference-manual/file-formats:edi' on page 203 undefi ned on input line 24463. LaTeX Warning: Hyper reference `reference-manual/file-formats:edi' on page 203 undefined on input line 24464. LaTeX Warning: Reference `reference-manual/file-formats:edi' on page 203 undefi ned on input line 24464. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 203 undefined on input line 24466. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 203 undefi ned on input line 24466. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 203 undefined on input line 24472. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 203 undefi ned on input line 24472. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 203 undefined on input line 24494. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 203 undefi ned on input line 24494. [203] LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 204 undefined on input line 24523. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 204 undefi ned on input line 24523. [204] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 205 undefined on input line 24608. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 205 undefi ned on input line 24608. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 205 undefined on input line 24608. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 205 undefi ned on input line 24608. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 205 undefined on input line 24608. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 205 undefi ned on input line 24608. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 205 undefined on input line 24608. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 205 undefi ned on input line 24608. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 205 undefined on input line 24608. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 205 undefi ned on input line 24608. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 205 undefined on input line 24608. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 205 undefi ned on input line 24608. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 205 undefined on input line 24608. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 205 undefi ned on input line 24608. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 205 undefined on input line 24645. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 205 undefi ned on input line 24645. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 205 undefined on input line 24645. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 205 undefi ned on input line 24645. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 205 undefined on input line 24645. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 205 undefi ned on input line 24645. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 205 undefined on input line 24657. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 205 undefi ned on input line 24657. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 205 undefined on input line 24657. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 205 undefi ned on input line 24657. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 205 undefined on input line 24657. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 205 undefi ned on input line 24657. [205] [206] [207] LaTeX Warning: Hyper reference `onlinehelp/gmx-distance::doc' on page 208 undef ined on input line 24921. LaTeX Warning: Reference `onlinehelp/gmx-distance::doc' on page 208 undefined o n input line 24921. LaTeX Warning: Hyper reference `onlinehelp/gmx-pairdist::doc' on page 208 undef ined on input line 24921. LaTeX Warning: Reference `onlinehelp/gmx-pairdist::doc' on page 208 undefined o n input line 24921. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 208 undefined on input line 24931. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 208 undefi ned on input line 24931. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 208 undefined on input line 24931. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 208 undefi ned on input line 24931. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 208 undefined on input line 24931. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 208 undefi ned on input line 24931. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 208 undefined on input line 24931. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 208 undefi ned on input line 24931. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 208 undefined on input line 24931. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 208 undefi ned on input line 24931. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 208 undefined on input line 24931. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 208 undefi ned on input line 24931. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 208 undefined on input line 24931. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 208 undefi ned on input line 24931. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 208 undefined on input line 24935. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 208 undefi ned on input line 24935. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 208 undefined on input line 24935. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 208 undefi ned on input line 24935. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 208 undefined on input line 24935. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 208 undefi ned on input line 24935. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 208 undefined on input line 24935. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 208 undefi ned on input line 24935. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 208 undefined on input line 24960. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 208 undefi ned on input line 24960. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 208 undefined on input line 24960. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 208 undefi ned on input line 24960. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 208 undefined on input line 24960. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 208 undefi ned on input line 24960. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 208 undefined on input line 24960. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 208 undefi ned on input line 24960. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 208 undefined on input line 24960. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 208 undefi ned on input line 24960. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 208 undefined on input line 24960. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 208 undefi ned on input line 24960. [208] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 209 undefined on input line 24989. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 209 undefi ned on input line 24989. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 209 undefined on input line 24989. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 209 undefi ned on input line 24989. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 209 undefined on input line 24989. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 209 undefi ned on input line 24989. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 209 undefined on input line 24989. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 209 undefi ned on input line 24989. [209] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 210 undefined on input line 25169. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 210 undefi ned on input line 25169. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 210 undefined on input line 25169. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 210 undefi ned on input line 25169. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 210 undefined on input line 25169. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 210 undefi ned on input line 25169. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 210 undefined on input line 25169. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 210 undefi ned on input line 25169. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 210 undefined on input line 25169. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 210 undefi ned on input line 25169. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 210 undefined on input line 25169. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 210 undefi ned on input line 25169. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 210 undefined on input line 25169. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 210 undefi ned on input line 25169. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 210 undefined on input line 25173. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 210 undefi ned on input line 25173. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 210 undefined on input line 25173. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 210 undefi ned on input line 25173. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 210 undefined on input line 25173. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 210 undefi ned on input line 25173. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 210 undefined on input line 25173. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 210 undefi ned on input line 25173. [210] [211] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun::doc' on page 212 undefine d on input line 25292. LaTeX Warning: Reference `onlinehelp/gmx-mdrun::doc' on page 212 undefined on i nput line 25292. LaTeX Warning: Hyper reference `onlinehelp/gmx-anaeig::doc' on page 212 undefin ed on input line 25297. LaTeX Warning: Reference `onlinehelp/gmx-anaeig::doc' on page 212 undefined on input line 25297. LaTeX Warning: Hyper reference `onlinehelp/gmx-nmens::doc' on page 212 undefine d on input line 25299. LaTeX Warning: Reference `onlinehelp/gmx-nmens::doc' on page 212 undefined on i nput line 25299. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 212 undefined on input line 25370. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 212 undefi ned on input line 25370. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 212 undefined on input line 25370. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 212 undefi ned on input line 25370. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 212 undefined on input line 25370. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 212 undefi ned on input line 25370. [212] [213] LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 214 undefined on input line 25463. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 214 undefi ned on input line 25463. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 214 undefined on input line 25463. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 214 undefi ned on input line 25463. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 214 undefined on input line 25463. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 214 undefi ned on input line 25463. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 214 undefined on input line 25471. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 214 undefi ned on input line 25471. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 214 undefined on input line 25471. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 214 undefi ned on input line 25471. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 214 undefined on input line 25471. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 214 undefi ned on input line 25471. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 214 undefined on input line 25471. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 214 undefi ned on input line 25471. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 214 undefined on input line 25484. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 214 undefi ned on input line 25484. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 214 undefined on input line 25484. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 214 undefi ned on input line 25484. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 214 undefined on input line 25484. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 214 undefi ned on input line 25484. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 214 undefined on input line 25484. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 214 undefi ned on input line 25484. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 214 undefined on input line 25484. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 214 undefi ned on input line 25484. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 214 undefined on input line 25484. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 214 undefi ned on input line 25484. [214] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 215 undefined on input line 25638. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 215 undefi ned on input line 25638. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 215 undefined on input line 25638. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 215 undefi ned on input line 25638. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 215 undefined on input line 25638. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 215 undefi ned on input line 25638. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 215 undefined on input line 25638. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 215 undefi ned on input line 25638. [215] LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 216 undefined on input line 25708. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 216 undefi ned on input line 25708. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 216 undefined on input line 25708. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 216 undefi ned on input line 25708. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 216 undefined on input line 25708. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 216 undefi ned on input line 25708. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 216 undefined on input line 25708. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 216 undefi ned on input line 25708. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 216 undefined on input line 25712. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 216 undefi ned on input line 25712. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 216 undefined on input line 25712. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 216 undefi ned on input line 25712. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 216 undefined on input line 25712. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 216 undefi ned on input line 25712. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 216 undefined on input line 25721. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 216 undefi ned on input line 25721. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 216 undefined on input line 25721. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 216 undefi ned on input line 25721. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 216 undefined on input line 25721. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 216 undefi ned on input line 25721. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 216 undefined on input line 25721. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 216 undefi ned on input line 25721. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 216 undefined on input line 25721. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 216 undefi ned on input line 25721. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 216 undefined on input line 25721. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 216 undefi ned on input line 25721. [216] [217] [218] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 219 undefined on input line 25975. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 219 undefi ned on input line 25975. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 219 undefined on input line 25975. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 219 undefi ned on input line 25975. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 219 undefined on input line 25975. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 219 undefi ned on input line 25975. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 219 undefined on input line 25975. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 219 undefi ned on input line 25975. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 219 undefined on input line 25975. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 219 undefi ned on input line 25975. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 219 undefined on input line 25975. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 219 undefi ned on input line 25975. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 219 undefined on input line 25975. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 219 undefi ned on input line 25975. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 219 undefined on input line 26045. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 219 undefi ned on input line 26045. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 219 undefined on input line 26045. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 219 undefi ned on input line 26045. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 219 undefined on input line 26045. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 219 undefi ned on input line 26045. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 219 undefined on input line 26045. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 219 undefi ned on input line 26045. [219] [220] LaTeX Warning: Hyper reference `onlinehelp/gmx-distance::doc' on page 221 undef ined on input line 26158. LaTeX Warning: Reference `onlinehelp/gmx-distance::doc' on page 221 undefined o n input line 26158. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 221 undefined on input line 26168. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 221 undefi ned on input line 26168. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 221 undefined on input line 26168. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 221 undefi ned on input line 26168. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 221 undefined on input line 26168. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 221 undefi ned on input line 26168. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 221 undefined on input line 26168. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 221 undefi ned on input line 26168. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 221 undefined on input line 26168. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 221 undefi ned on input line 26168. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 221 undefined on input line 26168. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 221 undefi ned on input line 26168. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 221 undefined on input line 26168. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 221 undefi ned on input line 26168. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 221 undefined on input line 26172. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 221 undefi ned on input line 26172. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 221 undefined on input line 26172. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 221 undefi ned on input line 26172. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 221 undefined on input line 26172. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 221 undefi ned on input line 26172. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 221 undefined on input line 26172. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 221 undefi ned on input line 26172. [221] LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 222 undefined on input line 26285. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 222 undefi ned on input line 26285. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 222 undefined on input line 26285. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 222 undefi ned on input line 26285. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 222 undefined on input line 26287. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 222 undefi ned on input line 26287. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 222 undefined on input line 26314. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 222 undefi ned on input line 26314. [222] LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 223 undefined on input line 26365. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 223 undefi ned on input line 26365. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 223 undefined on input line 26368. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 223 undefi ned on input line 26368. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 223 undefined on input line 26382. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 223 undefi ned on input line 26382. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 223 undefined on input line 26383. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 223 undefi ned on input line 26383. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 223 undefined on input line 26384. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 223 undefi ned on input line 26384. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 223 undefined on input line 26421. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 223 undefi ned on input line 26421. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 223 undefined on input line 26421. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 223 undefi ned on input line 26421. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 223 undefined on input line 26421. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 223 undefi ned on input line 26421. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 223 undefined on input line 26421. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 223 undefi ned on input line 26421. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 223 undefined on input line 26430. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 223 undefi ned on input line 26430. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 223 undefined on input line 26430. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 223 undefi ned on input line 26430. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 223 undefined on input line 26430. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 223 undefi ned on input line 26430. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 223 undefined on input line 26446. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 223 undefi ned on input line 26446. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 223 undefined on input line 26446. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 223 undefi ned on input line 26446. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 223 undefined on input line 26446. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 223 undefi ned on input line 26446. [223] [224] LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 225 undefined on input line 26547. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 225 undefi ned on input line 26547. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 225 undefined on input line 26551. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 225 undefi ned on input line 26551. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 225 undefined on input line 26559. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 225 undefi ned on input line 26559. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 225 undefined on input line 26618. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 225 undefi ned on input line 26618. [225] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 226 undefined on input line 26696. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 226 undefi ned on input line 26696. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 226 undefined on input line 26696. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 226 undefi ned on input line 26696. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 226 undefined on input line 26696. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 226 undefi ned on input line 26696. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 226 undefined on input line 26696. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 226 undefi ned on input line 26696. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 226 undefined on input line 26696. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 226 undefi ned on input line 26696. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 226 undefined on input line 26696. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 226 undefi ned on input line 26696. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 226 undefined on input line 26696. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 226 undefi ned on input line 26696. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 226 undefined on input line 26746. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 226 undefi ned on input line 26746. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 226 undefined on input line 26746. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 226 undefi ned on input line 26746. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 226 undefined on input line 26746. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 226 undefi ned on input line 26746. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 226 undefined on input line 26746. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 226 undefi ned on input line 26746. [226] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 227 undefined on input line 26807. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 227 undefi ned on input line 26807. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 227 undefined on input line 26807. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 227 undefi ned on input line 26807. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 227 undefined on input line 26807. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 227 undefi ned on input line 26807. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 227 undefined on input line 26807. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 227 undefi ned on input line 26807. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 227 undefined on input line 26807. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 227 undefi ned on input line 26807. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 227 undefined on input line 26807. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 227 undefi ned on input line 26807. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 227 undefined on input line 26807. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 227 undefi ned on input line 26807. [227] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 228 undefined on input line 26853. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 228 undefi ned on input line 26853. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 228 undefined on input line 26853. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 228 undefi ned on input line 26853. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 228 undefined on input line 26853. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 228 undefi ned on input line 26853. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 228 undefined on input line 26853. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 228 undefi ned on input line 26853. [228] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 229 undefined on input line 26944. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 229 undefi ned on input line 26944. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 229 undefined on input line 26944. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 229 undefi ned on input line 26944. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 229 undefined on input line 26944. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 229 undefi ned on input line 26944. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 229 undefined on input line 26944. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 229 undefi ned on input line 26944. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 229 undefined on input line 26944. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 229 undefi ned on input line 26944. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 229 undefined on input line 26944. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 229 undefi ned on input line 26944. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 229 undefined on input line 26944. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 229 undefi ned on input line 26944. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 229 undefined on input line 26948. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 229 undefi ned on input line 26948. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 229 undefined on input line 26948. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 229 undefi ned on input line 26948. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 229 undefined on input line 26948. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 229 undefi ned on input line 26948. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 229 undefined on input line 26948. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 229 undefi ned on input line 26948. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 229 undefined on input line 26998. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 229 undefi ned on input line 26998. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 229 undefined on input line 26998. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 229 undefi ned on input line 26998. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 229 undefined on input line 26998. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 229 undefi ned on input line 26998. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 229 undefined on input line 26998. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 229 undefi ned on input line 26998. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 229 undefined on input line 27038. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 229 undefi ned on input line 27038. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 229 undefined on input line 27038. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 229 undefi ned on input line 27038. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 229 undefined on input line 27038. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 229 undefi ned on input line 27038. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 229 undefined on input line 27038. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 229 undefi ned on input line 27038. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 229 undefined on input line 27038. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 229 undefi ned on input line 27038. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 229 undefined on input line 27038. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 229 undefi ned on input line 27038. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 229 undefined on input line 27038. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 229 undefi ned on input line 27038. [229] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 230 undefined on input line 27072. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 230 undefi ned on input line 27072. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 230 undefined on input line 27072. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 230 undefi ned on input line 27072. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 230 undefined on input line 27072. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 230 undefi ned on input line 27072. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 230 undefined on input line 27072. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 230 undefi ned on input line 27072. [230] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 231 undefined on input line 27174. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 231 undefi ned on input line 27174. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 231 undefined on input line 27174. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 231 undefi ned on input line 27174. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 231 undefined on input line 27174. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 231 undefi ned on input line 27174. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 231 undefined on input line 27174. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 231 undefi ned on input line 27174. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 231 undefined on input line 27174. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 231 undefi ned on input line 27174. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 231 undefined on input line 27174. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 231 undefi ned on input line 27174. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 231 undefined on input line 27174. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 231 undefi ned on input line 27174. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 231 undefined on input line 27178. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 231 undefi ned on input line 27178. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 231 undefined on input line 27178. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 231 undefi ned on input line 27178. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 231 undefined on input line 27178. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 231 undefi ned on input line 27178. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 231 undefined on input line 27178. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 231 undefi ned on input line 27178. [231] LaTeX Warning: Hyper reference `onlinehelp/gmx-check::doc' on page 232 undefine d on input line 27305. LaTeX Warning: Reference `onlinehelp/gmx-check::doc' on page 232 undefined on i nput line 27305. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 232 undefined on input line 27315. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 232 undefi ned on input line 27315. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 232 undefined on input line 27315. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 232 undefi ned on input line 27315. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 232 undefined on input line 27315. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 232 undefi ned on input line 27315. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 232 undefined on input line 27315. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 232 undefi ned on input line 27315. [232] LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 233 undefined on input line 27377. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 233 undefi ned on input line 27377. LaTeX Warning: Hyper reference `onlinehelp/gmx-xpm2ps::doc' on page 233 undefin ed on input line 27380. LaTeX Warning: Reference `onlinehelp/gmx-xpm2ps::doc' on page 233 undefined on input line 27380. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 233 undefined on input line 27390. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 233 undefi ned on input line 27390. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 233 undefined on input line 27417. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 233 undefi ned on input line 27417. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 233 undefined on input line 27417. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 233 undefi ned on input line 27417. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 233 undefined on input line 27417. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 233 undefi ned on input line 27417. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 233 undefined on input line 27417. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 233 undefi ned on input line 27417. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 233 undefined on input line 27421. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 233 undefi ned on input line 27421. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 233 undefined on input line 27421. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 233 undefi ned on input line 27421. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 233 undefined on input line 27421. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 233 undefi ned on input line 27421. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 233 undefined on input line 27421. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 233 undefi ned on input line 27421. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 233 undefined on input line 27421. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 233 undefi ned on input line 27421. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 233 undefined on input line 27421. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 233 undefi ned on input line 27421. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 233 undefined on input line 27421. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 233 undefi ned on input line 27421. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 233 undefined on input line 27425. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 233 undefi ned on input line 27425. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 233 undefined on input line 27425. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 233 undefi ned on input line 27425. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 233 undefined on input line 27425. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 233 undefi ned on input line 27425. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 233 undefined on input line 27425. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 233 undefi ned on input line 27425. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 233 undefined on input line 27425. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 233 undefi ned on input line 27425. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 233 undefined on input line 27425. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 233 undefi ned on input line 27425. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 233 undefined on input line 27425. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 233 undefi ned on input line 27425. [233] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 234 undefined on input line 27487. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 234 undefi ned on input line 27487. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 234 undefined on input line 27487. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 234 undefi ned on input line 27487. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 234 undefined on input line 27487. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 234 undefi ned on input line 27487. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 234 undefined on input line 27487. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 234 undefi ned on input line 27487. [234] LaTeX Warning: Hyper reference `onlinehelp/gmx-rms::doc' on page 235 undefined on input line 27573. LaTeX Warning: Reference `onlinehelp/gmx-rms::doc' on page 235 undefined on inp ut line 27573. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 235 undefined on input line 27606. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 235 undefi ned on input line 27606. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 235 undefined on input line 27606. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 235 undefi ned on input line 27606. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 235 undefined on input line 27606. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 235 undefi ned on input line 27606. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 235 undefined on input line 27606. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 235 undefi ned on input line 27606. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 235 undefined on input line 27606. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 235 undefi ned on input line 27606. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 235 undefined on input line 27606. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 235 undefi ned on input line 27606. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 235 undefined on input line 27606. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 235 undefi ned on input line 27606. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 235 undefined on input line 27610. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 235 undefi ned on input line 27610. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 235 undefined on input line 27610. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 235 undefi ned on input line 27610. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 235 undefined on input line 27610. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 235 undefi ned on input line 27610. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 235 undefined on input line 27610. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 235 undefi ned on input line 27610. [235] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 236 undefined on input line 27672. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 236 undefi ned on input line 27672. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 236 undefined on input line 27672. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 236 undefi ned on input line 27672. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 236 undefined on input line 27672. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 236 undefi ned on input line 27672. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 236 undefined on input line 27672. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 236 undefi ned on input line 27672. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 236 undefined on input line 27721. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 236 undefi ned on input line 27721. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 236 undefined on input line 27722. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 236 undefi ned on input line 27722. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 236 undefined on input line 27722. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 236 undefi ned on input line 27722. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 236 undefined on input line 27735. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 236 undefi ned on input line 27735. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 236 undefined on input line 27741. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 236 undefi ned on input line 27741. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 236 undefined on input line 27744. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 236 undefi ned on input line 27744. [236] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 237 undefined on input line 27759. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 237 undefi ned on input line 27759. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 237 undefined on input line 27759. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 237 undefi ned on input line 27759. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 237 undefined on input line 27759. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 237 undefi ned on input line 27759. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 237 undefined on input line 27759. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 237 undefi ned on input line 27759. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 237 undefined on input line 27759. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 237 undefi ned on input line 27759. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 237 undefined on input line 27759. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 237 undefi ned on input line 27759. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 237 undefined on input line 27759. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 237 undefi ned on input line 27759. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 237 undefined on input line 27763. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 237 undefi ned on input line 27763. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 237 undefined on input line 27763. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 237 undefi ned on input line 27763. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 237 undefined on input line 27763. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 237 undefi ned on input line 27763. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 237 undefined on input line 27763. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 237 undefi ned on input line 27763. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 237 undefined on input line 27821. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 237 undefi ned on input line 27821. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 237 undefined on input line 27821. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 237 undefi ned on input line 27821. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 237 undefined on input line 27821. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 237 undefi ned on input line 27821. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 237 undefined on input line 27821. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 237 undefi ned on input line 27821. [237] Underfull \hbox (badness 10000) in paragraph at lines 27873--27876 []\T1/pcr/m/n/10 gmx rotacf []P 1 []nparm 2 []fft []n index []o rotacf[]x[]P1 [ ]fa expfit[]x[]P1 LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 238 undefined on input line 27891. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 238 undefi ned on input line 27891. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 238 undefined on input line 27891. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 238 undefi ned on input line 27891. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 238 undefined on input line 27891. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 238 undefi ned on input line 27891. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 238 undefined on input line 27891. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 238 undefi ned on input line 27891. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 238 undefined on input line 27891. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 238 undefi ned on input line 27891. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 238 undefined on input line 27891. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 238 undefi ned on input line 27891. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 238 undefined on input line 27891. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 238 undefi ned on input line 27891. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 238 undefined on input line 27929. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 238 undefi ned on input line 27929. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 238 undefined on input line 27929. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 238 undefi ned on input line 27929. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 238 undefined on input line 27929. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 238 undefi ned on input line 27929. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 238 undefined on input line 27929. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 238 undefi ned on input line 27929. [238] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 239 undefined on input line 28023. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 239 undefi ned on input line 28023. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 239 undefined on input line 28023. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 239 undefi ned on input line 28023. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 239 undefined on input line 28023. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 239 undefi ned on input line 28023. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 239 undefined on input line 28023. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 239 undefi ned on input line 28023. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 239 undefined on input line 28023. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 239 undefi ned on input line 28023. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 239 undefined on input line 28023. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 239 undefi ned on input line 28023. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 239 undefined on input line 28023. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 239 undefi ned on input line 28023. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 239 undefined on input line 28027. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 239 undefi ned on input line 28027. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 239 undefined on input line 28027. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 239 undefi ned on input line 28027. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 239 undefined on input line 28027. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 239 undefi ned on input line 28027. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 239 undefined on input line 28027. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 239 undefi ned on input line 28027. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 239 undefined on input line 28061. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 239 undefi ned on input line 28061. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 239 undefined on input line 28061. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 239 undefi ned on input line 28061. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 239 undefined on input line 28061. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 239 undefi ned on input line 28061. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 239 undefined on input line 28061. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 239 undefi ned on input line 28061. [239] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 240 undefined on input line 28121. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 240 undefi ned on input line 28121. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 240 undefined on input line 28121. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 240 undefi ned on input line 28121. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 240 undefined on input line 28121. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 240 undefi ned on input line 28121. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 240 undefined on input line 28121. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 240 undefi ned on input line 28121. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 240 undefined on input line 28121. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 240 undefi ned on input line 28121. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 240 undefined on input line 28121. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 240 undefi ned on input line 28121. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 240 undefined on input line 28121. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 240 undefi ned on input line 28121. [240] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 241 undefined on input line 28222. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 241 undefi ned on input line 28222. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 241 undefined on input line 28222. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 241 undefi ned on input line 28222. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 241 undefined on input line 28222. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 241 undefi ned on input line 28222. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 241 undefined on input line 28222. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 241 undefi ned on input line 28222. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 241 undefined on input line 28222. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 241 undefi ned on input line 28222. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 241 undefined on input line 28222. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 241 undefi ned on input line 28222. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 241 undefined on input line 28222. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 241 undefi ned on input line 28222. [241] LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 242 undefined on input line 28333. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 242 undefi ned on input line 28333. [242] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 243 undefined on input line 28372. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 243 undefi ned on input line 28372. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 243 undefined on input line 28372. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 243 undefi ned on input line 28372. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 243 undefined on input line 28372. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 243 undefi ned on input line 28372. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 243 undefined on input line 28372. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 243 undefi ned on input line 28372. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 243 undefined on input line 28372. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 243 undefi ned on input line 28372. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 243 undefined on input line 28372. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 243 undefi ned on input line 28372. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 243 undefined on input line 28372. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 243 undefi ned on input line 28372. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 243 undefined on input line 28376. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 243 undefi ned on input line 28376. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 243 undefined on input line 28376. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 243 undefi ned on input line 28376. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 243 undefined on input line 28376. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 243 undefi ned on input line 28376. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 243 undefined on input line 28376. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 243 undefi ned on input line 28376. [243] LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 244 undefined on input line 28466. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 244 undefi ned on input line 28466. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 244 undefined on input line 28512. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 244 undefi ned on input line 28512. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 244 undefined on input line 28512. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 244 undefi ned on input line 28512. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 244 undefined on input line 28512. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 244 undefi ned on input line 28512. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 244 undefined on input line 28512. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 244 undefi ned on input line 28512. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 244 undefined on input line 28512. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 244 undefi ned on input line 28512. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 244 undefined on input line 28512. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 244 undefi ned on input line 28512. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 244 undefined on input line 28512. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 244 undefi ned on input line 28512. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 244 undefined on input line 28516. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 244 undefi ned on input line 28516. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 244 undefined on input line 28516. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 244 undefi ned on input line 28516. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 244 undefined on input line 28516. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 244 undefi ned on input line 28516. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 244 undefined on input line 28516. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 244 undefi ned on input line 28516. [244] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 245 undefined on input line 28615. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 245 undefi ned on input line 28615. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 245 undefined on input line 28615. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 245 undefi ned on input line 28615. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 245 undefined on input line 28615. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 245 undefi ned on input line 28615. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 245 undefined on input line 28615. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 245 undefi ned on input line 28615. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 245 undefined on input line 28615. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 245 undefi ned on input line 28615. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 245 undefined on input line 28615. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 245 undefi ned on input line 28615. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 245 undefined on input line 28615. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 245 undefi ned on input line 28615. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 245 undefined on input line 28619. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 245 undefi ned on input line 28619. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 245 undefined on input line 28619. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 245 undefi ned on input line 28619. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 245 undefined on input line 28619. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 245 undefi ned on input line 28619. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 245 undefined on input line 28619. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 245 undefi ned on input line 28619. [245] [246] LaTeX Warning: Hyper reference `onlinehelp/gmx-trajectory::doc' on page 247 und efined on input line 28833. LaTeX Warning: Reference `onlinehelp/gmx-trajectory::doc' on page 247 undefined on input line 28833. [247] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 248 undefined on input line 28843. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 248 undefi ned on input line 28843. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 248 undefined on input line 28843. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 248 undefi ned on input line 28843. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 248 undefined on input line 28843. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 248 undefi ned on input line 28843. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 248 undefined on input line 28843. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 248 undefi ned on input line 28843. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 248 undefined on input line 28843. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 248 undefi ned on input line 28843. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 248 undefined on input line 28843. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 248 undefi ned on input line 28843. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 248 undefined on input line 28843. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 248 undefi ned on input line 28843. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 248 undefined on input line 28847. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 248 undefi ned on input line 28847. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 248 undefined on input line 28847. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 248 undefi ned on input line 28847. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 248 undefined on input line 28847. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 248 undefi ned on input line 28847. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 248 undefined on input line 28847. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 248 undefi ned on input line 28847. [248] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 249 undefined on input line 28990. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 249 undefi ned on input line 28990. [249] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 250 undefined on input line 29098. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 250 undefi ned on input line 29098. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 250 undefined on input line 29098. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 250 undefi ned on input line 29098. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 250 undefined on input line 29098. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 250 undefi ned on input line 29098. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 250 undefined on input line 29098. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 250 undefi ned on input line 29098. [250] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 251 undefined on input line 29218. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 251 undefi ned on input line 29218. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 251 undefined on input line 29218. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 251 undefi ned on input line 29218. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 251 undefined on input line 29218. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 251 undefi ned on input line 29218. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 251 undefined on input line 29218. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 251 undefi ned on input line 29218. [251] LaTeX Warning: Hyper reference `onlinehelp/gmx-editconf::doc' on page 252 undef ined on input line 29301. LaTeX Warning: Reference `onlinehelp/gmx-editconf::doc' on page 252 undefined o n input line 29301. [252] LaTeX Warning: Hyper reference `onlinehelp/gmx-editconf::doc' on page 253 undef ined on input line 29336. LaTeX Warning: Reference `onlinehelp/gmx-editconf::doc' on page 253 undefined o n input line 29336. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 253 undefined on input line 29351. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 253 undefi ned on input line 29351. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 253 undefined on input line 29351. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 253 undefi ned on input line 29351. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 253 undefined on input line 29351. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 253 undefi ned on input line 29351. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 253 undefined on input line 29351. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 253 undefi ned on input line 29351. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 253 undefined on input line 29355. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 253 undefi ned on input line 29355. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 253 undefined on input line 29355. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 253 undefi ned on input line 29355. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 253 undefined on input line 29355. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 253 undefi ned on input line 29355. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 253 undefined on input line 29355. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 253 undefi ned on input line 29355. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 253 undefined on input line 29373. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 253 undefi ned on input line 29373. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 253 undefined on input line 29373. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 253 undefi ned on input line 29373. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 253 undefined on input line 29373. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 253 undefi ned on input line 29373. [253] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 254 undefined on input line 29484. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 254 undefi ned on input line 29484. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 254 undefined on input line 29484. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 254 undefi ned on input line 29484. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 254 undefined on input line 29484. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 254 undefi ned on input line 29484. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 254 undefined on input line 29484. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 254 undefi ned on input line 29484. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 254 undefined on input line 29484. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 254 undefi ned on input line 29484. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 254 undefined on input line 29484. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 254 undefi ned on input line 29484. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 254 undefined on input line 29484. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 254 undefi ned on input line 29484. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 254 undefined on input line 29488. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 254 undefi ned on input line 29488. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 254 undefined on input line 29488. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 254 undefi ned on input line 29488. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 254 undefined on input line 29488. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 254 undefi ned on input line 29488. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 254 undefined on input line 29488. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 254 undefi ned on input line 29488. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 254 undefined on input line 29538. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 254 undefi ned on input line 29538. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 254 undefined on input line 29538. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 254 undefi ned on input line 29538. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 254 undefined on input line 29538. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 254 undefi ned on input line 29538. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 254 undefined on input line 29538. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 254 undefi ned on input line 29538. [254] LaTeX Warning: Hyper reference `onlinehelp/gmx-trjconv::doc' on page 255 undefi ned on input line 29604. LaTeX Warning: Reference `onlinehelp/gmx-trjconv::doc' on page 255 undefined on input line 29604. LaTeX Warning: Hyper reference `onlinehelp/gmx-make_ndx::doc' on page 255 undef ined on input line 29612. LaTeX Warning: Reference `onlinehelp/gmx-make_ndx::doc' on page 255 undefined o n input line 29612. Underfull \hbox (badness 10000) in paragraph at lines 29615--29617 []\T1/pcr/m/n/10 gmx trjconv []s a.tpr []f a.tng []o b.tng []boxcenter tric []u r compact []pbc [255] LaTeX Warning: Hyper reference `onlinehelp/gmx-trjconv::doc' on page 256 undefi ned on input line 29642. LaTeX Warning: Reference `onlinehelp/gmx-trjconv::doc' on page 256 undefined on input line 29642. LaTeX Warning: Hyper reference `onlinehelp/gmx-trjconv::doc' on page 256 undefi ned on input line 29657. LaTeX Warning: Reference `onlinehelp/gmx-trjconv::doc' on page 256 undefined on input line 29657. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 256 undefined on input line 29670. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 256 undefi ned on input line 29670. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 256 undefined on input line 29670. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 256 undefi ned on input line 29670. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 256 undefined on input line 29670. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 256 undefi ned on input line 29670. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 256 undefined on input line 29670. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 256 undefi ned on input line 29670. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 256 undefined on input line 29674. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 256 undefi ned on input line 29674. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 256 undefined on input line 29674. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 256 undefi ned on input line 29674. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 256 undefined on input line 29674. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 256 undefi ned on input line 29674. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 256 undefined on input line 29674. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 256 undefi ned on input line 29674. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 256 undefined on input line 29674. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 256 undefi ned on input line 29674. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 256 undefined on input line 29674. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 256 undefi ned on input line 29674. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 256 undefined on input line 29674. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 256 undefi ned on input line 29674. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 256 undefined on input line 29699. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 256 undefi ned on input line 29699. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 256 undefined on input line 29699. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 256 undefi ned on input line 29699. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 256 undefined on input line 29699. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 256 undefi ned on input line 29699. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 256 undefined on input line 29699. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 256 undefi ned on input line 29699. [256] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 257 undefined on input line 29777. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 257 undefi ned on input line 29777. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 257 undefined on input line 29777. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 257 undefi ned on input line 29777. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 257 undefined on input line 29777. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 257 undefi ned on input line 29777. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 257 undefined on input line 29777. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 257 undefi ned on input line 29777. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 257 undefined on input line 29777. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 257 undefi ned on input line 29777. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 257 undefined on input line 29777. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 257 undefi ned on input line 29777. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 257 undefined on input line 29777. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 257 undefi ned on input line 29777. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 257 undefined on input line 29815. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 257 undefi ned on input line 29815. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 257 undefined on input line 29815. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 257 undefi ned on input line 29815. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 257 undefined on input line 29815. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 257 undefi ned on input line 29815. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 257 undefined on input line 29815. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 257 undefi ned on input line 29815. [257] LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 258 undefined on input line 29921. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 258 undefi ned on input line 29921. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 258 undefined on input line 29921. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 258 undefi ned on input line 29921. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 258 undefined on input line 29921. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 258 undefi ned on input line 29921. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 258 undefined on input line 29925. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 258 undefi ned on input line 29925. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 258 undefined on input line 29925. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 258 undefi ned on input line 29925. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 258 undefined on input line 29925. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 258 undefi ned on input line 29925. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 258 undefined on input line 29925. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 258 undefi ned on input line 29925. [258] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 259 undefined on input line 29979. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 259 undefi ned on input line 29979. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 259 undefined on input line 29979. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 259 undefi ned on input line 29979. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 259 undefined on input line 29979. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 259 undefi ned on input line 29979. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 259 undefined on input line 29979. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 259 undefi ned on input line 29979. [259] LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 260 undefined on input line 30067. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 260 undefi ned on input line 30067. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 260 undefined on input line 30076. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 260 undefi ned on input line 30076. LaTeX Warning: Hyper reference `onlinehelp/gmx-trajectory::doc' on page 260 und efined on input line 30085. LaTeX Warning: Reference `onlinehelp/gmx-trajectory::doc' on page 260 undefined on input line 30085. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 260 undefined on input line 30095. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 260 undefi ned on input line 30095. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 260 undefined on input line 30095. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 260 undefi ned on input line 30095. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 260 undefined on input line 30095. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 260 undefi ned on input line 30095. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 260 undefined on input line 30095. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 260 undefi ned on input line 30095. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 260 undefined on input line 30095. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 260 undefi ned on input line 30095. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 260 undefined on input line 30095. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 260 undefi ned on input line 30095. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 260 undefined on input line 30095. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 260 undefi ned on input line 30095. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 260 undefined on input line 30099. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 260 undefi ned on input line 30099. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 260 undefined on input line 30099. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 260 undefi ned on input line 30099. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 260 undefined on input line 30099. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 260 undefi ned on input line 30099. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 260 undefined on input line 30099. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 260 undefi ned on input line 30099. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 260 undefined on input line 30116. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 260 undefi ned on input line 30116. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 260 undefined on input line 30116. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 260 undefi ned on input line 30116. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 260 undefined on input line 30116. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 260 undefi ned on input line 30116. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 260 undefined on input line 30116. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 260 undefi ned on input line 30116. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 260 undefined on input line 30116. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 260 undefi ned on input line 30116. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 260 undefined on input line 30116. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 260 undefi ned on input line 30116. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 260 undefined on input line 30116. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 260 undefi ned on input line 30116. [260] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 261 undefined on input line 30185. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 261 undefi ned on input line 30185. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 261 undefined on input line 30185. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 261 undefi ned on input line 30185. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 261 undefined on input line 30185. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 261 undefi ned on input line 30185. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 261 undefined on input line 30185. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 261 undefi ned on input line 30185. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 261 undefined on input line 30241. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 261 undefi ned on input line 30241. [261] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 262 undefined on input line 30283. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 262 undefi ned on input line 30283. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 262 undefined on input line 30283. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 262 undefi ned on input line 30283. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 262 undefined on input line 30283. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 262 undefi ned on input line 30283. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 262 undefined on input line 30283. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 262 undefi ned on input line 30283. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 262 undefined on input line 30283. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 262 undefi ned on input line 30283. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 262 undefined on input line 30283. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 262 undefi ned on input line 30283. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 262 undefined on input line 30283. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 262 undefi ned on input line 30283. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 262 undefined on input line 30287. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 262 undefi ned on input line 30287. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 262 undefined on input line 30287. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 262 undefi ned on input line 30287. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 262 undefined on input line 30287. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 262 undefi ned on input line 30287. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 262 undefined on input line 30287. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 262 undefi ned on input line 30287. [262] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 263 undefined on input line 30416. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 263 undefi ned on input line 30416. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 263 undefined on input line 30417. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 263 undefi ned on input line 30417. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 263 undefined on input line 30429. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 263 undefi ned on input line 30429. [263] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 264 undefined on input line 30440. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 264 undefi ned on input line 30440. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 264 undefined on input line 30440. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 264 undefi ned on input line 30440. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 264 undefined on input line 30440. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 264 undefi ned on input line 30440. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 264 undefined on input line 30440. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 264 undefi ned on input line 30440. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 264 undefined on input line 30440. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 264 undefi ned on input line 30440. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 264 undefined on input line 30440. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 264 undefi ned on input line 30440. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 264 undefined on input line 30440. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 264 undefi ned on input line 30440. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 264 undefined on input line 30457. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 264 undefi ned on input line 30457. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 264 undefined on input line 30457. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 264 undefi ned on input line 30457. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 264 undefined on input line 30457. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 264 undefi ned on input line 30457. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 264 undefined on input line 30457. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 264 undefi ned on input line 30457. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 264 undefined on input line 30457. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 264 undefi ned on input line 30457. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 264 undefined on input line 30457. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 264 undefi ned on input line 30457. [264] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 265 undefined on input line 30569. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 265 undefi ned on input line 30569. LaTeX Warning: Hyper reference `onlinehelp/gmx-trjcat::doc' on page 265 undefin ed on input line 30579. LaTeX Warning: Reference `onlinehelp/gmx-trjcat::doc' on page 265 undefined on input line 30579. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 265 undefined on input line 30583. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 265 undefi ned on input line 30583. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 265 undefined on input line 30583. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 265 undefi ned on input line 30583. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 265 undefined on input line 30583. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 265 undefi ned on input line 30583. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 265 undefined on input line 30584. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 265 undefi ned on input line 30584. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 265 undefined on input line 30584. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 265 undefi ned on input line 30584. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 265 undefined on input line 30586. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 265 undefi ned on input line 30586. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 265 undefined on input line 30587. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 265 undefi ned on input line 30587. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 265 undefined on input line 30587. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 265 undefi ned on input line 30587. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 265 undefined on input line 30587. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 265 undefi ned on input line 30587. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 265 undefined on input line 30590. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 265 undefi ned on input line 30590. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 265 undefined on input line 30594. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 265 undefi ned on input line 30594. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 265 undefined on input line 30594. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 265 undefi ned on input line 30594. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 265 undefined on input line 30594. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 265 undefi ned on input line 30594. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 265 undefined on input line 30598. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 265 undefi ned on input line 30598. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 265 undefined on input line 30600. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 265 undefi ned on input line 30600. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 265 undefined on input line 30608. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 265 undefi ned on input line 30608. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 265 undefined on input line 30609. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 265 undefi ned on input line 30609. [265] LaTeX Warning: Hyper reference `onlinehelp/gmx-filter::doc' on page 266 undefin ed on input line 30708. LaTeX Warning: Reference `onlinehelp/gmx-filter::doc' on page 266 undefined on input line 30708. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 266 undefined on input line 30713. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 266 undefi ned on input line 30713. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 266 undefined on input line 30724. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 266 undefi ned on input line 30724. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 266 undefined on input line 30737. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 266 undefi ned on input line 30737. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 266 undefined on input line 30737. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 266 undefi ned on input line 30737. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 266 undefined on input line 30737. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 266 undefi ned on input line 30737. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 266 undefined on input line 30737. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 266 undefi ned on input line 30737. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 266 undefined on input line 30737. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 266 undefi ned on input line 30737. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 266 undefined on input line 30737. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 266 undefi ned on input line 30737. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 266 undefined on input line 30737. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 266 undefi ned on input line 30737. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 266 undefined on input line 30741. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 266 undefi ned on input line 30741. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 266 undefined on input line 30741. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 266 undefi ned on input line 30741. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 266 undefined on input line 30741. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 266 undefi ned on input line 30741. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 266 undefined on input line 30741. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 266 undefi ned on input line 30741. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 266 undefined on input line 30766. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 266 undefi ned on input line 30766. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 266 undefined on input line 30766. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 266 undefi ned on input line 30766. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 266 undefined on input line 30766. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 266 undefi ned on input line 30766. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 266 undefined on input line 30766. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 266 undefi ned on input line 30766. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 266 undefined on input line 30766. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 266 undefi ned on input line 30766. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 266 undefined on input line 30766. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 266 undefi ned on input line 30766. [266] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 267 undefined on input line 30787. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 267 undefi ned on input line 30787. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 267 undefined on input line 30787. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 267 undefi ned on input line 30787. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 267 undefined on input line 30787. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 267 undefi ned on input line 30787. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 267 undefined on input line 30787. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 267 undefi ned on input line 30787. [267] LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 268 undefined on input line 30891. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 268 undefi ned on input line 30891. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 268 undefined on input line 30934. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 268 undefi ned on input line 30934. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 268 undefined on input line 30949. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 268 undefi ned on input line 30949. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 268 undefined on input line 30949. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 268 undefi ned on input line 30949. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 268 undefined on input line 30949. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 268 undefi ned on input line 30949. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 268 undefined on input line 30949. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 268 undefi ned on input line 30949. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 268 undefined on input line 30949. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 268 undefi ned on input line 30949. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 268 undefined on input line 30949. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 268 undefi ned on input line 30949. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 268 undefined on input line 30949. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 268 undefi ned on input line 30949. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 268 undefined on input line 30953. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 268 undefi ned on input line 30953. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 268 undefined on input line 30953. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 268 undefi ned on input line 30953. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 268 undefined on input line 30953. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 268 undefi ned on input line 30953. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 268 undefined on input line 30953. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 268 undefi ned on input line 30953. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 268 undefined on input line 30966. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 268 undefi ned on input line 30966. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 268 undefined on input line 30966. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 268 undefi ned on input line 30966. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 268 undefined on input line 30966. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 268 undefi ned on input line 30966. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 268 undefined on input line 30966. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 268 undefi ned on input line 30966. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 268 undefined on input line 30966. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 268 undefi ned on input line 30966. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 268 undefined on input line 30966. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 268 undefi ned on input line 30966. [268] [269] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun::doc' on page 270 undefine d on input line 31056. LaTeX Warning: Reference `onlinehelp/gmx-mdrun::doc' on page 270 undefined on i nput line 31056. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 270 undefined on input line 31060. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 270 undefi ned on input line 31060. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun::doc' on page 270 undefine d on input line 31061. LaTeX Warning: Reference `onlinehelp/gmx-mdrun::doc' on page 270 undefined on i nput line 31061. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun::doc' on page 270 undefine d on input line 31064. LaTeX Warning: Reference `onlinehelp/gmx-mdrun::doc' on page 270 undefined on i nput line 31064. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun::doc' on page 270 undefine d on input line 31083. LaTeX Warning: Reference `onlinehelp/gmx-mdrun::doc' on page 270 undefined on i nput line 31083. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun::doc' on page 270 undefine d on input line 31086. LaTeX Warning: Reference `onlinehelp/gmx-mdrun::doc' on page 270 undefined on i nput line 31086. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 270 undefined on input line 31092. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 270 undefi ned on input line 31092. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 270 undefined on input line 31095. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 270 undefi ned on input line 31095. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 270 undefined on input line 31098. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 270 undefi ned on input line 31098. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 270 undefined on input line 31101. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 270 undefi ned on input line 31101. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun::doc' on page 270 undefine d on input line 31117. LaTeX Warning: Reference `onlinehelp/gmx-mdrun::doc' on page 270 undefined on i nput line 31117. [270] LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 271 undefined on input line 31164. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 271 undefi ned on input line 31164. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 271 undefined on input line 31164. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 271 undefi ned on input line 31164. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 271 undefined on input line 31164. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 271 undefi ned on input line 31164. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 271 undefined on input line 31164. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 271 undefi ned on input line 31164. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 271 undefined on input line 31164. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 271 undefi ned on input line 31164. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 271 undefined on input line 31164. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 271 undefi ned on input line 31164. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 271 undefined on input line 31164. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 271 undefi ned on input line 31164. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 271 undefined on input line 31189. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 271 undefi ned on input line 31189. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 271 undefined on input line 31189. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 271 undefi ned on input line 31189. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 271 undefined on input line 31189. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 271 undefi ned on input line 31189. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 271 undefined on input line 31201. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 271 undefi ned on input line 31201. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 271 undefined on input line 31201. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 271 undefi ned on input line 31201. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 271 undefined on input line 31201. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 271 undefi ned on input line 31201. [271] LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 272 undefined on input line 31265. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 272 undefi ned on input line 31265. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 272 undefined on input line 31265. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 272 undefi ned on input line 31265. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 272 undefined on input line 31265. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 272 undefi ned on input line 31265. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 272 undefined on input line 31277. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 272 undefi ned on input line 31277. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 272 undefined on input line 31277. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 272 undefi ned on input line 31277. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 272 undefined on input line 31277. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 272 undefi ned on input line 31277. [272] LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 273 undefined on input line 31410. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 273 undefi ned on input line 31410. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 273 undefined on input line 31410. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 273 undefi ned on input line 31410. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 273 undefined on input line 31422. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 273 undefi ned on input line 31422. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 273 undefined on input line 31422. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 273 undefi ned on input line 31422. [273] LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 274 undefined on input line 31430. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 274 undefi ned on input line 31430. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 274 undefined on input line 31516. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 274 undefi ned on input line 31516. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 274 undefined on input line 31516. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 274 undefi ned on input line 31516. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 274 undefined on input line 31516. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 274 undefi ned on input line 31516. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 274 undefined on input line 31516. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 274 undefi ned on input line 31516. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 274 undefined on input line 31516. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 274 undefi ned on input line 31516. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 274 undefined on input line 31516. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 274 undefi ned on input line 31516. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 274 undefined on input line 31516. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 274 undefi ned on input line 31516. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 274 undefined on input line 31520. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 274 undefi ned on input line 31520. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 274 undefined on input line 31520. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 274 undefi ned on input line 31520. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 274 undefined on input line 31520. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 274 undefi ned on input line 31520. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 274 undefined on input line 31520. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 274 undefi ned on input line 31520. [274] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 275 undefined on input line 31562. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 275 undefi ned on input line 31562. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 275 undefined on input line 31562. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 275 undefi ned on input line 31562. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 275 undefined on input line 31562. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 275 undefi ned on input line 31562. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 275 undefined on input line 31562. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 275 undefi ned on input line 31562. [275] LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 276 undefined on input line 31643. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 276 undefi ned on input line 31643. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 276 undefined on input line 31655. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 276 undefi ned on input line 31655. LaTeX Warning: Hyper reference `reference-manual/file-formats:cpt' on page 276 undefined on input line 31655. LaTeX Warning: Reference `reference-manual/file-formats:cpt' on page 276 undefi ned on input line 31655. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 276 undefined on input line 31655. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 276 undefi ned on input line 31655. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 276 undefined on input line 31659. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 276 undefi ned on input line 31659. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 276 undefined on input line 31659. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 276 undefi ned on input line 31659. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 276 undefined on input line 31659. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 276 undefi ned on input line 31659. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 276 undefined on input line 31659. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 276 undefi ned on input line 31659. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 276 undefined on input line 31697. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 276 undefi ned on input line 31697. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 276 undefined on input line 31697. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 276 undefi ned on input line 31697. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 276 undefined on input line 31697. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 276 undefi ned on input line 31697. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 276 undefined on input line 31697. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 276 undefi ned on input line 31697. [276] LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 277 undefined on input line 31783. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 277 undefi ned on input line 31783. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 277 undefined on input line 31785. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 277 undefi ned on input line 31785. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 277 undefined on input line 31786. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 277 undefi ned on input line 31786. [277] Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31822. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31822. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31822. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31822. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31823. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31823. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31823. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31823. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 278 undefined on input line 31831. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 278 undefi ned on input line 31831. LaTeX Warning: Hyper reference `onlinehelp/gmx-analyze::doc' on page 278 undefi ned on input line 31907. LaTeX Warning: Reference `onlinehelp/gmx-analyze::doc' on page 278 undefined on input line 31907. [278] [279] [280] LaTeX Warning: Hyper reference `reference-manual/file-formats:dat' on page 281 undefined on input line 32169. LaTeX Warning: Reference `reference-manual/file-formats:dat' on page 281 undefi ned on input line 32169. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 281 undefined on input line 32236. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 281 undefi ned on input line 32236. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 281 undefined on input line 32237. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 281 undefi ned on input line 32237. [281] LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 282 undefined on input line 32269. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 282 undefi ned on input line 32269. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 282 undefined on input line 32269. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 282 undefi ned on input line 32269. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 282 undefined on input line 32269. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 282 undefi ned on input line 32269. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 282 undefined on input line 32269. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 282 undefi ned on input line 32269. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 282 undefined on input line 32327. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 282 undefi ned on input line 32327. [282] LaTeX Warning: Hyper reference `onlinehelp/gmx-rms::doc' on page 283 undefined on input line 32396. LaTeX Warning: Reference `onlinehelp/gmx-rms::doc' on page 283 undefined on inp ut line 32396. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdmat::doc' on page 283 undefine d on input line 32397. LaTeX Warning: Reference `onlinehelp/gmx-mdmat::doc' on page 283 undefined on i nput line 32397. [283] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 284 undefined on input line 32488. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 284 undefi ned on input line 32488. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 284 undefined on input line 32488. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 284 undefi ned on input line 32488. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 284 undefined on input line 32488. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 284 undefi ned on input line 32488. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 284 undefined on input line 32488. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 284 undefi ned on input line 32488. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 284 undefined on input line 32536. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 284 undefi ned on input line 32536. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 284 undefined on input line 32540. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 284 undefi ned on input line 32540. [284] LaTeX Warning: Hyper reference `onlinehelp/gmx::doc' on page 285 undefined on i nput line 32581. LaTeX Warning: Reference `onlinehelp/gmx::doc' on page 285 undefined on input l ine 32581. LaTeX Warning: Hyper reference `onlinehelp/selections::doc' on page 285 undefin ed on input line 32648. LaTeX Warning: Reference `onlinehelp/selections::doc' on page 285 undefined on input line 32648. [285] LaTeX Warning: Hyper reference `onlinehelp/gmx::doc' on page 286 undefined on i nput line 32657. LaTeX Warning: Reference `onlinehelp/gmx::doc' on page 286 undefined on input l ine 32657. LaTeX Warning: Hyper reference `onlinehelp/gmx-anaeig::doc' on page 286 undefin ed on input line 32661. LaTeX Warning: Reference `onlinehelp/gmx-anaeig::doc' on page 286 undefined on input line 32661. LaTeX Warning: Hyper reference `onlinehelp/gmx-analyze::doc' on page 286 undefi ned on input line 32665. LaTeX Warning: Reference `onlinehelp/gmx-analyze::doc' on page 286 undefined on input line 32665. LaTeX Warning: Hyper reference `onlinehelp/gmx-angle::doc' on page 286 undefine d on input line 32669. LaTeX Warning: Reference `onlinehelp/gmx-angle::doc' on page 286 undefined on i nput line 32669. LaTeX Warning: Hyper reference `onlinehelp/gmx-awh::doc' on page 286 undefined on input line 32673. LaTeX Warning: Reference `onlinehelp/gmx-awh::doc' on page 286 undefined on inp ut line 32673. LaTeX Warning: Hyper reference `onlinehelp/gmx-bar::doc' on page 286 undefined on input line 32677. LaTeX Warning: Reference `onlinehelp/gmx-bar::doc' on page 286 undefined on inp ut line 32677. LaTeX Warning: Hyper reference `onlinehelp/gmx-bundle::doc' on page 286 undefin ed on input line 32681. LaTeX Warning: Reference `onlinehelp/gmx-bundle::doc' on page 286 undefined on input line 32681. LaTeX Warning: Hyper reference `onlinehelp/gmx-check::doc' on page 286 undefine d on input line 32685. LaTeX Warning: Reference `onlinehelp/gmx-check::doc' on page 286 undefined on i nput line 32685. LaTeX Warning: Hyper reference `onlinehelp/gmx-chi::doc' on page 286 undefined on input line 32689. LaTeX Warning: Reference `onlinehelp/gmx-chi::doc' on page 286 undefined on inp ut line 32689. LaTeX Warning: Hyper reference `onlinehelp/gmx-cluster::doc' on page 286 undefi ned on input line 32693. LaTeX Warning: Reference `onlinehelp/gmx-cluster::doc' on page 286 undefined on input line 32693. LaTeX Warning: Hyper reference `onlinehelp/gmx-clustsize::doc' on page 286 unde fined on input line 32697. LaTeX Warning: Reference `onlinehelp/gmx-clustsize::doc' on page 286 undefined on input line 32697. LaTeX Warning: Hyper reference `onlinehelp/gmx-confrms::doc' on page 286 undefi ned on input line 32701. LaTeX Warning: Reference `onlinehelp/gmx-confrms::doc' on page 286 undefined on input line 32701. LaTeX Warning: Hyper reference `onlinehelp/gmx-convert-tpr::doc' on page 286 un defined on input line 32705. LaTeX Warning: Reference `onlinehelp/gmx-convert-tpr::doc' on page 286 undefine d on input line 32705. LaTeX Warning: Hyper reference `onlinehelp/gmx-convert-trj::doc' on page 286 un defined on input line 32709. LaTeX Warning: Reference `onlinehelp/gmx-convert-trj::doc' on page 286 undefine d on input line 32709. LaTeX Warning: Hyper reference `onlinehelp/gmx-covar::doc' on page 286 undefine d on input line 32713. LaTeX Warning: Reference `onlinehelp/gmx-covar::doc' on page 286 undefined on i nput line 32713. LaTeX Warning: Hyper reference `onlinehelp/gmx-current::doc' on page 286 undefi ned on input line 32717. LaTeX Warning: Reference `onlinehelp/gmx-current::doc' on page 286 undefined on input line 32717. LaTeX Warning: Hyper reference `onlinehelp/gmx-density::doc' on page 286 undefi ned on input line 32721. LaTeX Warning: Reference `onlinehelp/gmx-density::doc' on page 286 undefined on input line 32721. LaTeX Warning: Hyper reference `onlinehelp/gmx-densmap::doc' on page 286 undefi ned on input line 32725. LaTeX Warning: Reference `onlinehelp/gmx-densmap::doc' on page 286 undefined on input line 32725. LaTeX Warning: Hyper reference `onlinehelp/gmx-densorder::doc' on page 286 unde fined on input line 32729. LaTeX Warning: Reference `onlinehelp/gmx-densorder::doc' on page 286 undefined on input line 32729. LaTeX Warning: Hyper reference `onlinehelp/gmx-dielectric::doc' on page 286 und efined on input line 32733. LaTeX Warning: Reference `onlinehelp/gmx-dielectric::doc' on page 286 undefined on input line 32733. LaTeX Warning: Hyper reference `onlinehelp/gmx-dipoles::doc' on page 286 undefi ned on input line 32737. LaTeX Warning: Reference `onlinehelp/gmx-dipoles::doc' on page 286 undefined on input line 32737. LaTeX Warning: Hyper reference `onlinehelp/gmx-disre::doc' on page 286 undefine d on input line 32741. LaTeX Warning: Reference `onlinehelp/gmx-disre::doc' on page 286 undefined on i nput line 32741. LaTeX Warning: Hyper reference `onlinehelp/gmx-distance::doc' on page 286 undef ined on input line 32745. LaTeX Warning: Reference `onlinehelp/gmx-distance::doc' on page 286 undefined o n input line 32745. LaTeX Warning: Hyper reference `onlinehelp/gmx-dos::doc' on page 286 undefined on input line 32749. LaTeX Warning: Reference `onlinehelp/gmx-dos::doc' on page 286 undefined on inp ut line 32749. LaTeX Warning: Hyper reference `onlinehelp/gmx-dssp::doc' on page 286 undefined on input line 32753. LaTeX Warning: Reference `onlinehelp/gmx-dssp::doc' on page 286 undefined on in put line 32753. LaTeX Warning: Hyper reference `onlinehelp/gmx-dump::doc' on page 286 undefined on input line 32757. LaTeX Warning: Reference `onlinehelp/gmx-dump::doc' on page 286 undefined on in put line 32757. LaTeX Warning: Hyper reference `onlinehelp/gmx-dyecoupl::doc' on page 286 undef ined on input line 32761. LaTeX Warning: Reference `onlinehelp/gmx-dyecoupl::doc' on page 286 undefined o n input line 32761. LaTeX Warning: Hyper reference `onlinehelp/gmx-editconf::doc' on page 286 undef ined on input line 32765. LaTeX Warning: Reference `onlinehelp/gmx-editconf::doc' on page 286 undefined o n input line 32765. LaTeX Warning: Hyper reference `onlinehelp/gmx-eneconv::doc' on page 286 undefi ned on input line 32769. LaTeX Warning: Reference `onlinehelp/gmx-eneconv::doc' on page 286 undefined on input line 32769. LaTeX Warning: Hyper reference `onlinehelp/gmx-enemat::doc' on page 286 undefin ed on input line 32773. LaTeX Warning: Reference `onlinehelp/gmx-enemat::doc' on page 286 undefined on input line 32773. LaTeX Warning: Hyper reference `onlinehelp/gmx-energy::doc' on page 286 undefin ed on input line 32777. LaTeX Warning: Reference `onlinehelp/gmx-energy::doc' on page 286 undefined on input line 32777. LaTeX Warning: Hyper reference `onlinehelp/gmx-extract-cluster::doc' on page 28 6 undefined on input line 32781. LaTeX Warning: Reference `onlinehelp/gmx-extract-cluster::doc' on page 286 unde fined on input line 32781. LaTeX Warning: Hyper reference `onlinehelp/gmx-filter::doc' on page 286 undefin ed on input line 32785. LaTeX Warning: Reference `onlinehelp/gmx-filter::doc' on page 286 undefined on input line 32785. LaTeX Warning: Hyper reference `onlinehelp/gmx-freevolume::doc' on page 286 und efined on input line 32789. LaTeX Warning: Reference `onlinehelp/gmx-freevolume::doc' on page 286 undefined on input line 32789. LaTeX Warning: Hyper reference `onlinehelp/gmx-gangle::doc' on page 286 undefin ed on input line 32793. LaTeX Warning: Reference `onlinehelp/gmx-gangle::doc' on page 286 undefined on input line 32793. LaTeX Warning: Hyper reference `onlinehelp/gmx-genconf::doc' on page 286 undefi ned on input line 32797. LaTeX Warning: Reference `onlinehelp/gmx-genconf::doc' on page 286 undefined on input line 32797. LaTeX Warning: Hyper reference `onlinehelp/gmx-genion::doc' on page 286 undefin ed on input line 32801. LaTeX Warning: Reference `onlinehelp/gmx-genion::doc' on page 286 undefined on input line 32801. LaTeX Warning: Hyper reference `onlinehelp/gmx-genrestr::doc' on page 286 undef ined on input line 32805. LaTeX Warning: Reference `onlinehelp/gmx-genrestr::doc' on page 286 undefined o n input line 32805. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp::doc' on page 286 undefin ed on input line 32809. LaTeX Warning: Reference `onlinehelp/gmx-grompp::doc' on page 286 undefined on input line 32809. [286] LaTeX Warning: Hyper reference `onlinehelp/gmx-gyrate::doc' on page 287 undefin ed on input line 32813. LaTeX Warning: Reference `onlinehelp/gmx-gyrate::doc' on page 287 undefined on input line 32813. LaTeX Warning: Hyper reference `onlinehelp/gmx-gyrate-legacy::doc' on page 287 undefined on input line 32817. LaTeX Warning: Reference `onlinehelp/gmx-gyrate-legacy::doc' on page 287 undefi ned on input line 32817. LaTeX Warning: Hyper reference `onlinehelp/gmx-h2order::doc' on page 287 undefi ned on input line 32821. LaTeX Warning: Reference `onlinehelp/gmx-h2order::doc' on page 287 undefined on input line 32821. LaTeX Warning: Hyper reference `onlinehelp/gmx-hbond::doc' on page 287 undefine d on input line 32825. LaTeX Warning: Reference `onlinehelp/gmx-hbond::doc' on page 287 undefined on i nput line 32825. LaTeX Warning: Hyper reference `onlinehelp/gmx-hbond-legacy::doc' on page 287 u ndefined on input line 32829. LaTeX Warning: Reference `onlinehelp/gmx-hbond-legacy::doc' on page 287 undefin ed on input line 32829. LaTeX Warning: Hyper reference `onlinehelp/gmx-helix::doc' on page 287 undefine d on input line 32833. LaTeX Warning: Reference `onlinehelp/gmx-helix::doc' on page 287 undefined on i nput line 32833. LaTeX Warning: Hyper reference `onlinehelp/gmx-helixorient::doc' on page 287 un defined on input line 32837. LaTeX Warning: Reference `onlinehelp/gmx-helixorient::doc' on page 287 undefine d on input line 32837. LaTeX Warning: Hyper reference `onlinehelp/gmx-help::doc' on page 287 undefined on input line 32841. LaTeX Warning: Reference `onlinehelp/gmx-help::doc' on page 287 undefined on in put line 32841. LaTeX Warning: Hyper reference `onlinehelp/gmx-hydorder::doc' on page 287 undef ined on input line 32845. LaTeX Warning: Reference `onlinehelp/gmx-hydorder::doc' on page 287 undefined o n input line 32845. LaTeX Warning: Hyper reference `onlinehelp/gmx-insert-molecules::doc' on page 2 87 undefined on input line 32849. LaTeX Warning: Reference `onlinehelp/gmx-insert-molecules::doc' on page 287 und efined on input line 32849. LaTeX Warning: Hyper reference `onlinehelp/gmx-lie::doc' on page 287 undefined on input line 32853. LaTeX Warning: Reference `onlinehelp/gmx-lie::doc' on page 287 undefined on inp ut line 32853. LaTeX Warning: Hyper reference `onlinehelp/gmx-make_edi::doc' on page 287 undef ined on input line 32857. LaTeX Warning: Reference `onlinehelp/gmx-make_edi::doc' on page 287 undefined o n input line 32857. LaTeX Warning: Hyper reference `onlinehelp/gmx-make_ndx::doc' on page 287 undef ined on input line 32861. LaTeX Warning: Reference `onlinehelp/gmx-make_ndx::doc' on page 287 undefined o n input line 32861. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdmat::doc' on page 287 undefine d on input line 32865. LaTeX Warning: Reference `onlinehelp/gmx-mdmat::doc' on page 287 undefined on i nput line 32865. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun::doc' on page 287 undefine d on input line 32869. LaTeX Warning: Reference `onlinehelp/gmx-mdrun::doc' on page 287 undefined on i nput line 32869. LaTeX Warning: Hyper reference `onlinehelp/gmx-mindist::doc' on page 287 undefi ned on input line 32873. LaTeX Warning: Reference `onlinehelp/gmx-mindist::doc' on page 287 undefined on input line 32873. LaTeX Warning: Hyper reference `onlinehelp/gmx-mk_angndx::doc' on page 287 unde fined on input line 32877. LaTeX Warning: Reference `onlinehelp/gmx-mk_angndx::doc' on page 287 undefined on input line 32877. LaTeX Warning: Hyper reference `onlinehelp/gmx-msd::doc' on page 287 undefined on input line 32881. LaTeX Warning: Reference `onlinehelp/gmx-msd::doc' on page 287 undefined on inp ut line 32881. LaTeX Warning: Hyper reference `onlinehelp/gmx-nmeig::doc' on page 287 undefine d on input line 32885. LaTeX Warning: Reference `onlinehelp/gmx-nmeig::doc' on page 287 undefined on i nput line 32885. LaTeX Warning: Hyper reference `onlinehelp/gmx-nmens::doc' on page 287 undefine d on input line 32889. LaTeX Warning: Reference `onlinehelp/gmx-nmens::doc' on page 287 undefined on i nput line 32889. LaTeX Warning: Hyper reference `onlinehelp/gmx-nmr::doc' on page 287 undefined on input line 32893. LaTeX Warning: Reference `onlinehelp/gmx-nmr::doc' on page 287 undefined on inp ut line 32893. LaTeX Warning: Hyper reference `onlinehelp/gmx-nmtraj::doc' on page 287 undefin ed on input line 32897. LaTeX Warning: Reference `onlinehelp/gmx-nmtraj::doc' on page 287 undefined on input line 32897. LaTeX Warning: Hyper reference `onlinehelp/gmx-nonbonded-benchmark::doc' on pag e 287 undefined on input line 32901. LaTeX Warning: Reference `onlinehelp/gmx-nonbonded-benchmark::doc' on page 287 undefined on input line 32901. LaTeX Warning: Hyper reference `onlinehelp/gmx-order::doc' on page 287 undefine d on input line 32905. LaTeX Warning: Reference `onlinehelp/gmx-order::doc' on page 287 undefined on i nput line 32905. LaTeX Warning: Hyper reference `onlinehelp/gmx-pairdist::doc' on page 287 undef ined on input line 32909. LaTeX Warning: Reference `onlinehelp/gmx-pairdist::doc' on page 287 undefined o n input line 32909. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx::doc' on page 287 undefi ned on input line 32913. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx::doc' on page 287 undefined on input line 32913. LaTeX Warning: Hyper reference `onlinehelp/gmx-pme_error::doc' on page 287 unde fined on input line 32917. LaTeX Warning: Reference `onlinehelp/gmx-pme_error::doc' on page 287 undefined on input line 32917. LaTeX Warning: Hyper reference `onlinehelp/gmx-polystat::doc' on page 287 undef ined on input line 32921. LaTeX Warning: Reference `onlinehelp/gmx-polystat::doc' on page 287 undefined o n input line 32921. LaTeX Warning: Hyper reference `onlinehelp/gmx-potential::doc' on page 287 unde fined on input line 32925. LaTeX Warning: Reference `onlinehelp/gmx-potential::doc' on page 287 undefined on input line 32925. LaTeX Warning: Hyper reference `onlinehelp/gmx-principal::doc' on page 287 unde fined on input line 32929. LaTeX Warning: Reference `onlinehelp/gmx-principal::doc' on page 287 undefined on input line 32929. LaTeX Warning: Hyper reference `onlinehelp/gmx-rama::doc' on page 287 undefined on input line 32933. LaTeX Warning: Reference `onlinehelp/gmx-rama::doc' on page 287 undefined on in put line 32933. LaTeX Warning: Hyper reference `onlinehelp/gmx-rdf::doc' on page 287 undefined on input line 32937. LaTeX Warning: Reference `onlinehelp/gmx-rdf::doc' on page 287 undefined on inp ut line 32937. LaTeX Warning: Hyper reference `onlinehelp/gmx-report-methods::doc' on page 287 undefined on input line 32941. LaTeX Warning: Reference `onlinehelp/gmx-report-methods::doc' on page 287 undef ined on input line 32941. LaTeX Warning: Hyper reference `onlinehelp/gmx-rms::doc' on page 287 undefined on input line 32945. LaTeX Warning: Reference `onlinehelp/gmx-rms::doc' on page 287 undefined on inp ut line 32945. LaTeX Warning: Hyper reference `onlinehelp/gmx-rmsdist::doc' on page 287 undefi ned on input line 32949. LaTeX Warning: Reference `onlinehelp/gmx-rmsdist::doc' on page 287 undefined on input line 32949. LaTeX Warning: Hyper reference `onlinehelp/gmx-rmsf::doc' on page 287 undefined on input line 32953. LaTeX Warning: Reference `onlinehelp/gmx-rmsf::doc' on page 287 undefined on in put line 32953. LaTeX Warning: Hyper reference `onlinehelp/gmx-rotacf::doc' on page 287 undefin ed on input line 32957. LaTeX Warning: Reference `onlinehelp/gmx-rotacf::doc' on page 287 undefined on input line 32957. LaTeX Warning: Hyper reference `onlinehelp/gmx-rotmat::doc' on page 287 undefin ed on input line 32961. LaTeX Warning: Reference `onlinehelp/gmx-rotmat::doc' on page 287 undefined on input line 32961. [287] LaTeX Warning: Hyper reference `onlinehelp/gmx-saltbr::doc' on page 288 undefin ed on input line 32965. LaTeX Warning: Reference `onlinehelp/gmx-saltbr::doc' on page 288 undefined on input line 32965. LaTeX Warning: Hyper reference `onlinehelp/gmx-sans-legacy::doc' on page 288 un defined on input line 32969. LaTeX Warning: Reference `onlinehelp/gmx-sans-legacy::doc' on page 288 undefine d on input line 32969. LaTeX Warning: Hyper reference `onlinehelp/gmx-sasa::doc' on page 288 undefined on input line 32973. LaTeX Warning: Reference `onlinehelp/gmx-sasa::doc' on page 288 undefined on in put line 32973. LaTeX Warning: Hyper reference `onlinehelp/gmx-saxs-legacy::doc' on page 288 un defined on input line 32977. LaTeX Warning: Reference `onlinehelp/gmx-saxs-legacy::doc' on page 288 undefine d on input line 32977. LaTeX Warning: Hyper reference `onlinehelp/gmx-scattering::doc' on page 288 und efined on input line 32981. LaTeX Warning: Reference `onlinehelp/gmx-scattering::doc' on page 288 undefined on input line 32981. LaTeX Warning: Hyper reference `onlinehelp/gmx-select::doc' on page 288 undefin ed on input line 32985. LaTeX Warning: Reference `onlinehelp/gmx-select::doc' on page 288 undefined on input line 32985. LaTeX Warning: Hyper reference `onlinehelp/gmx-sham::doc' on page 288 undefined on input line 32989. LaTeX Warning: Reference `onlinehelp/gmx-sham::doc' on page 288 undefined on in put line 32989. LaTeX Warning: Hyper reference `onlinehelp/gmx-sigeps::doc' on page 288 undefin ed on input line 32993. LaTeX Warning: Reference `onlinehelp/gmx-sigeps::doc' on page 288 undefined on input line 32993. LaTeX Warning: Hyper reference `onlinehelp/gmx-solvate::doc' on page 288 undefi ned on input line 32997. LaTeX Warning: Reference `onlinehelp/gmx-solvate::doc' on page 288 undefined on input line 32997. LaTeX Warning: Hyper reference `onlinehelp/gmx-sorient::doc' on page 288 undefi ned on input line 33001. LaTeX Warning: Reference `onlinehelp/gmx-sorient::doc' on page 288 undefined on input line 33001. LaTeX Warning: Hyper reference `onlinehelp/gmx-spatial::doc' on page 288 undefi ned on input line 33005. LaTeX Warning: Reference `onlinehelp/gmx-spatial::doc' on page 288 undefined on input line 33005. LaTeX Warning: Hyper reference `onlinehelp/gmx-spol::doc' on page 288 undefined on input line 33009. LaTeX Warning: Reference `onlinehelp/gmx-spol::doc' on page 288 undefined on in put line 33009. LaTeX Warning: Hyper reference `onlinehelp/gmx-tcaf::doc' on page 288 undefined on input line 33013. LaTeX Warning: Reference `onlinehelp/gmx-tcaf::doc' on page 288 undefined on in put line 33013. LaTeX Warning: Hyper reference `onlinehelp/gmx-traj::doc' on page 288 undefined on input line 33017. LaTeX Warning: Reference `onlinehelp/gmx-traj::doc' on page 288 undefined on in put line 33017. LaTeX Warning: Hyper reference `onlinehelp/gmx-trajectory::doc' on page 288 und efined on input line 33021. LaTeX Warning: Reference `onlinehelp/gmx-trajectory::doc' on page 288 undefined on input line 33021. LaTeX Warning: Hyper reference `onlinehelp/gmx-trjcat::doc' on page 288 undefin ed on input line 33025. LaTeX Warning: Reference `onlinehelp/gmx-trjcat::doc' on page 288 undefined on input line 33025. LaTeX Warning: Hyper reference `onlinehelp/gmx-trjconv::doc' on page 288 undefi ned on input line 33029. LaTeX Warning: Reference `onlinehelp/gmx-trjconv::doc' on page 288 undefined on input line 33029. LaTeX Warning: Hyper reference `onlinehelp/gmx-trjorder::doc' on page 288 undef ined on input line 33033. LaTeX Warning: Reference `onlinehelp/gmx-trjorder::doc' on page 288 undefined o n input line 33033. LaTeX Warning: Hyper reference `onlinehelp/gmx-tune_pme::doc' on page 288 undef ined on input line 33037. LaTeX Warning: Reference `onlinehelp/gmx-tune_pme::doc' on page 288 undefined o n input line 33037. LaTeX Warning: Hyper reference `onlinehelp/gmx-vanhove::doc' on page 288 undefi ned on input line 33041. LaTeX Warning: Reference `onlinehelp/gmx-vanhove::doc' on page 288 undefined on input line 33041. LaTeX Warning: Hyper reference `onlinehelp/gmx-velacc::doc' on page 288 undefin ed on input line 33045. LaTeX Warning: Reference `onlinehelp/gmx-velacc::doc' on page 288 undefined on input line 33045. LaTeX Warning: Hyper reference `onlinehelp/gmx-wham::doc' on page 288 undefined on input line 33049. LaTeX Warning: Reference `onlinehelp/gmx-wham::doc' on page 288 undefined on in put line 33049. LaTeX Warning: Hyper reference `onlinehelp/gmx-wheel::doc' on page 288 undefine d on input line 33053. LaTeX Warning: Reference `onlinehelp/gmx-wheel::doc' on page 288 undefined on i nput line 33053. LaTeX Warning: Hyper reference `onlinehelp/gmx-x2top::doc' on page 288 undefine d on input line 33057. LaTeX Warning: Reference `onlinehelp/gmx-x2top::doc' on page 288 undefined on i nput line 33057. LaTeX Warning: Hyper reference `onlinehelp/gmx-xpm2ps::doc' on page 288 undefin ed on input line 33061. LaTeX Warning: Reference `onlinehelp/gmx-xpm2ps::doc' on page 288 undefined on input line 33061. LaTeX Warning: Hyper reference `onlinehelp/gmx-gangle::doc' on page 288 undefin ed on input line 33072. LaTeX Warning: Reference `onlinehelp/gmx-gangle::doc' on page 288 undefined on input line 33072. LaTeX Warning: Hyper reference `onlinehelp/gmx-convert-trj::doc' on page 288 un defined on input line 33076. LaTeX Warning: Reference `onlinehelp/gmx-convert-trj::doc' on page 288 undefine d on input line 33076. LaTeX Warning: Hyper reference `onlinehelp/gmx-distance::doc' on page 288 undef ined on input line 33080. LaTeX Warning: Reference `onlinehelp/gmx-distance::doc' on page 288 undefined o n input line 33080. LaTeX Warning: Hyper reference `onlinehelp/gmx-dssp::doc' on page 288 undefined on input line 33084. LaTeX Warning: Reference `onlinehelp/gmx-dssp::doc' on page 288 undefined on in put line 33084. LaTeX Warning: Hyper reference `onlinehelp/gmx-extract-cluster::doc' on page 28 8 undefined on input line 33088. LaTeX Warning: Reference `onlinehelp/gmx-extract-cluster::doc' on page 288 unde fined on input line 33088. LaTeX Warning: Hyper reference `onlinehelp/gmx-freevolume::doc' on page 288 und efined on input line 33092. LaTeX Warning: Reference `onlinehelp/gmx-freevolume::doc' on page 288 undefined on input line 33092. LaTeX Warning: Hyper reference `onlinehelp/gmx-hbond::doc' on page 288 undefine d on input line 33096. LaTeX Warning: Reference `onlinehelp/gmx-hbond::doc' on page 288 undefined on i nput line 33096. [288] LaTeX Warning: Hyper reference `onlinehelp/gmx-msd::doc' on page 289 undefined on input line 33100. LaTeX Warning: Reference `onlinehelp/gmx-msd::doc' on page 289 undefined on inp ut line 33100. LaTeX Warning: Hyper reference `onlinehelp/gmx-pairdist::doc' on page 289 undef ined on input line 33104. LaTeX Warning: Reference `onlinehelp/gmx-pairdist::doc' on page 289 undefined o n input line 33104. LaTeX Warning: Hyper reference `onlinehelp/gmx-rdf::doc' on page 289 undefined on input line 33108. LaTeX Warning: Reference `onlinehelp/gmx-rdf::doc' on page 289 undefined on inp ut line 33108. LaTeX Warning: Hyper reference `onlinehelp/gmx-sasa::doc' on page 289 undefined on input line 33112. LaTeX Warning: Reference `onlinehelp/gmx-sasa::doc' on page 289 undefined on in put line 33112. LaTeX Warning: Hyper reference `onlinehelp/gmx-scattering::doc' on page 289 und efined on input line 33116. LaTeX Warning: Reference `onlinehelp/gmx-scattering::doc' on page 289 undefined on input line 33116. LaTeX Warning: Hyper reference `onlinehelp/gmx-select::doc' on page 289 undefin ed on input line 33120. LaTeX Warning: Reference `onlinehelp/gmx-select::doc' on page 289 undefined on input line 33120. LaTeX Warning: Hyper reference `onlinehelp/gmx-trajectory::doc' on page 289 und efined on input line 33124. LaTeX Warning: Reference `onlinehelp/gmx-trajectory::doc' on page 289 undefined on input line 33124. LaTeX Warning: Hyper reference `onlinehelp/gmx-gyrate::doc' on page 289 undefin ed on input line 33128. LaTeX Warning: Reference `onlinehelp/gmx-gyrate::doc' on page 289 undefined on input line 33128. LaTeX Warning: Hyper reference `onlinehelp/gmx-editconf::doc' on page 289 undef ined on input line 33137. LaTeX Warning: Reference `onlinehelp/gmx-editconf::doc' on page 289 undefined o n input line 33137. LaTeX Warning: Hyper reference `onlinehelp/gmx-x2top::doc' on page 289 undefine d on input line 33141. LaTeX Warning: Reference `onlinehelp/gmx-x2top::doc' on page 289 undefined on i nput line 33141. LaTeX Warning: Hyper reference `onlinehelp/gmx-solvate::doc' on page 289 undefi ned on input line 33145. LaTeX Warning: Reference `onlinehelp/gmx-solvate::doc' on page 289 undefined on input line 33145. LaTeX Warning: Hyper reference `onlinehelp/gmx-insert-molecules::doc' on page 2 89 undefined on input line 33149. LaTeX Warning: Reference `onlinehelp/gmx-insert-molecules::doc' on page 289 und efined on input line 33149. LaTeX Warning: Hyper reference `onlinehelp/gmx-genconf::doc' on page 289 undefi ned on input line 33153. LaTeX Warning: Reference `onlinehelp/gmx-genconf::doc' on page 289 undefined on input line 33153. LaTeX Warning: Hyper reference `onlinehelp/gmx-genion::doc' on page 289 undefin ed on input line 33157. LaTeX Warning: Reference `onlinehelp/gmx-genion::doc' on page 289 undefined on input line 33157. LaTeX Warning: Hyper reference `onlinehelp/gmx-genrestr::doc' on page 289 undef ined on input line 33161. LaTeX Warning: Reference `onlinehelp/gmx-genrestr::doc' on page 289 undefined o n input line 33161. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx::doc' on page 289 undefi ned on input line 33165. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx::doc' on page 289 undefined on input line 33165. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp::doc' on page 289 undefin ed on input line 33174. LaTeX Warning: Reference `onlinehelp/gmx-grompp::doc' on page 289 undefined on input line 33174. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun::doc' on page 289 undefine d on input line 33178. LaTeX Warning: Reference `onlinehelp/gmx-mdrun::doc' on page 289 undefined on i nput line 33178. LaTeX Warning: Hyper reference `onlinehelp/gmx-convert-tpr::doc' on page 289 un defined on input line 33182. LaTeX Warning: Reference `onlinehelp/gmx-convert-tpr::doc' on page 289 undefine d on input line 33182. [289] LaTeX Warning: Hyper reference `onlinehelp/gmx-nmtraj::doc' on page 290 undefin ed on input line 33191. LaTeX Warning: Reference `onlinehelp/gmx-nmtraj::doc' on page 290 undefined on input line 33191. LaTeX Warning: Hyper reference `onlinehelp/gmx-enemat::doc' on page 290 undefin ed on input line 33200. LaTeX Warning: Reference `onlinehelp/gmx-enemat::doc' on page 290 undefined on input line 33200. LaTeX Warning: Hyper reference `onlinehelp/gmx-energy::doc' on page 290 undefin ed on input line 33204. LaTeX Warning: Reference `onlinehelp/gmx-energy::doc' on page 290 undefined on input line 33204. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun::doc' on page 290 undefine d on input line 33208. LaTeX Warning: Reference `onlinehelp/gmx-mdrun::doc' on page 290 undefined on i nput line 33208. LaTeX Warning: Hyper reference `onlinehelp/gmx-editconf::doc' on page 290 undef ined on input line 33217. LaTeX Warning: Reference `onlinehelp/gmx-editconf::doc' on page 290 undefined o n input line 33217. LaTeX Warning: Hyper reference `onlinehelp/gmx-eneconv::doc' on page 290 undefi ned on input line 33221. LaTeX Warning: Reference `onlinehelp/gmx-eneconv::doc' on page 290 undefined on input line 33221. LaTeX Warning: Hyper reference `onlinehelp/gmx-sigeps::doc' on page 290 undefin ed on input line 33225. LaTeX Warning: Reference `onlinehelp/gmx-sigeps::doc' on page 290 undefined on input line 33225. LaTeX Warning: Hyper reference `onlinehelp/gmx-trjcat::doc' on page 290 undefin ed on input line 33229. LaTeX Warning: Reference `onlinehelp/gmx-trjcat::doc' on page 290 undefined on input line 33229. LaTeX Warning: Hyper reference `onlinehelp/gmx-trjconv::doc' on page 290 undefi ned on input line 33233. LaTeX Warning: Reference `onlinehelp/gmx-trjconv::doc' on page 290 undefined on input line 33233. LaTeX Warning: Hyper reference `onlinehelp/gmx-xpm2ps::doc' on page 290 undefin ed on input line 33237. LaTeX Warning: Reference `onlinehelp/gmx-xpm2ps::doc' on page 290 undefined on input line 33237. LaTeX Warning: Hyper reference `onlinehelp/gmx-analyze::doc' on page 290 undefi ned on input line 33246. LaTeX Warning: Reference `onlinehelp/gmx-analyze::doc' on page 290 undefined on input line 33246. LaTeX Warning: Hyper reference `onlinehelp/gmx-awh::doc' on page 290 undefined on input line 33250. LaTeX Warning: Reference `onlinehelp/gmx-awh::doc' on page 290 undefined on inp ut line 33250. LaTeX Warning: Hyper reference `onlinehelp/gmx-filter::doc' on page 290 undefin ed on input line 33254. LaTeX Warning: Reference `onlinehelp/gmx-filter::doc' on page 290 undefined on input line 33254. LaTeX Warning: Hyper reference `onlinehelp/gmx-lie::doc' on page 290 undefined on input line 33258. LaTeX Warning: Reference `onlinehelp/gmx-lie::doc' on page 290 undefined on inp ut line 33258. LaTeX Warning: Hyper reference `onlinehelp/gmx-pme_error::doc' on page 290 unde fined on input line 33262. LaTeX Warning: Reference `onlinehelp/gmx-pme_error::doc' on page 290 undefined on input line 33262. LaTeX Warning: Hyper reference `onlinehelp/gmx-sham::doc' on page 290 undefined on input line 33266. LaTeX Warning: Reference `onlinehelp/gmx-sham::doc' on page 290 undefined on in put line 33266. LaTeX Warning: Hyper reference `onlinehelp/gmx-spatial::doc' on page 290 undefi ned on input line 33270. LaTeX Warning: Reference `onlinehelp/gmx-spatial::doc' on page 290 undefined on input line 33270. LaTeX Warning: Hyper reference `onlinehelp/gmx-traj::doc' on page 290 undefined on input line 33274. LaTeX Warning: Reference `onlinehelp/gmx-traj::doc' on page 290 undefined on in put line 33274. LaTeX Warning: Hyper reference `onlinehelp/gmx-tune_pme::doc' on page 290 undef ined on input line 33278. LaTeX Warning: Reference `onlinehelp/gmx-tune_pme::doc' on page 290 undefined o n input line 33278. LaTeX Warning: Hyper reference `onlinehelp/gmx-wham::doc' on page 290 undefined on input line 33282. LaTeX Warning: Reference `onlinehelp/gmx-wham::doc' on page 290 undefined on in put line 33282. LaTeX Warning: Hyper reference `onlinehelp/gmx-check::doc' on page 290 undefine d on input line 33286. LaTeX Warning: Reference `onlinehelp/gmx-check::doc' on page 290 undefined on i nput line 33286. [290] LaTeX Warning: Hyper reference `onlinehelp/gmx-dump::doc' on page 291 undefined on input line 33290. LaTeX Warning: Reference `onlinehelp/gmx-dump::doc' on page 291 undefined on in put line 33290. LaTeX Warning: Hyper reference `onlinehelp/gmx-make_ndx::doc' on page 291 undef ined on input line 33294. LaTeX Warning: Reference `onlinehelp/gmx-make_ndx::doc' on page 291 undefined o n input line 33294. LaTeX Warning: Hyper reference `onlinehelp/gmx-mk_angndx::doc' on page 291 unde fined on input line 33298. LaTeX Warning: Reference `onlinehelp/gmx-mk_angndx::doc' on page 291 undefined on input line 33298. LaTeX Warning: Hyper reference `onlinehelp/gmx-trjorder::doc' on page 291 undef ined on input line 33302. LaTeX Warning: Reference `onlinehelp/gmx-trjorder::doc' on page 291 undefined o n input line 33302. LaTeX Warning: Hyper reference `onlinehelp/gmx-xpm2ps::doc' on page 291 undefin ed on input line 33306. LaTeX Warning: Reference `onlinehelp/gmx-xpm2ps::doc' on page 291 undefined on input line 33306. LaTeX Warning: Hyper reference `onlinehelp/gmx-report-methods::doc' on page 291 undefined on input line 33310. LaTeX Warning: Reference `onlinehelp/gmx-report-methods::doc' on page 291 undef ined on input line 33310. LaTeX Warning: Hyper reference `onlinehelp/gmx-cluster::doc' on page 291 undefi ned on input line 33319. LaTeX Warning: Reference `onlinehelp/gmx-cluster::doc' on page 291 undefined on input line 33319. LaTeX Warning: Hyper reference `onlinehelp/gmx-confrms::doc' on page 291 undefi ned on input line 33323. LaTeX Warning: Reference `onlinehelp/gmx-confrms::doc' on page 291 undefined on input line 33323. LaTeX Warning: Hyper reference `onlinehelp/gmx-rms::doc' on page 291 undefined on input line 33327. LaTeX Warning: Reference `onlinehelp/gmx-rms::doc' on page 291 undefined on inp ut line 33327. LaTeX Warning: Hyper reference `onlinehelp/gmx-rmsf::doc' on page 291 undefined on input line 33331. LaTeX Warning: Reference `onlinehelp/gmx-rmsf::doc' on page 291 undefined on in put line 33331. LaTeX Warning: Hyper reference `onlinehelp/gmx-mindist::doc' on page 291 undefi ned on input line 33340. LaTeX Warning: Reference `onlinehelp/gmx-mindist::doc' on page 291 undefined on input line 33340. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdmat::doc' on page 291 undefine d on input line 33344. LaTeX Warning: Reference `onlinehelp/gmx-mdmat::doc' on page 291 undefined on i nput line 33344. LaTeX Warning: Hyper reference `onlinehelp/gmx-polystat::doc' on page 291 undef ined on input line 33348. LaTeX Warning: Reference `onlinehelp/gmx-polystat::doc' on page 291 undefined o n input line 33348. LaTeX Warning: Hyper reference `onlinehelp/gmx-rmsdist::doc' on page 291 undefi ned on input line 33352. LaTeX Warning: Reference `onlinehelp/gmx-rmsdist::doc' on page 291 undefined on input line 33352. LaTeX Warning: Hyper reference `onlinehelp/gmx-gyrate-legacy::doc' on page 291 undefined on input line 33361. LaTeX Warning: Reference `onlinehelp/gmx-gyrate-legacy::doc' on page 291 undefi ned on input line 33361. LaTeX Warning: Hyper reference `onlinehelp/gmx-polystat::doc' on page 291 undef ined on input line 33365. LaTeX Warning: Reference `onlinehelp/gmx-polystat::doc' on page 291 undefined o n input line 33365. LaTeX Warning: Hyper reference `onlinehelp/gmx-rdf::doc' on page 291 undefined on input line 33369. LaTeX Warning: Reference `onlinehelp/gmx-rdf::doc' on page 291 undefined on inp ut line 33369. LaTeX Warning: Hyper reference `onlinehelp/gmx-rotacf::doc' on page 291 undefin ed on input line 33373. LaTeX Warning: Reference `onlinehelp/gmx-rotacf::doc' on page 291 undefined on input line 33373. LaTeX Warning: Hyper reference `onlinehelp/gmx-rotmat::doc' on page 291 undefin ed on input line 33377. LaTeX Warning: Reference `onlinehelp/gmx-rotmat::doc' on page 291 undefined on input line 33377. LaTeX Warning: Hyper reference `onlinehelp/gmx-sans-legacy::doc' on page 291 un defined on input line 33381. LaTeX Warning: Reference `onlinehelp/gmx-sans-legacy::doc' on page 291 undefine d on input line 33381. LaTeX Warning: Hyper reference `onlinehelp/gmx-saxs-legacy::doc' on page 291 un defined on input line 33385. LaTeX Warning: Reference `onlinehelp/gmx-saxs-legacy::doc' on page 291 undefine d on input line 33385. [291] LaTeX Warning: Hyper reference `onlinehelp/gmx-traj::doc' on page 292 undefined on input line 33389. LaTeX Warning: Reference `onlinehelp/gmx-traj::doc' on page 292 undefined on in put line 33389. LaTeX Warning: Hyper reference `onlinehelp/gmx-vanhove::doc' on page 292 undefi ned on input line 33393. LaTeX Warning: Reference `onlinehelp/gmx-vanhove::doc' on page 292 undefined on input line 33393. LaTeX Warning: Hyper reference `onlinehelp/gmx-angle::doc' on page 292 undefine d on input line 33402. LaTeX Warning: Reference `onlinehelp/gmx-angle::doc' on page 292 undefined on i nput line 33402. LaTeX Warning: Hyper reference `onlinehelp/gmx-mk_angndx::doc' on page 292 unde fined on input line 33406. LaTeX Warning: Reference `onlinehelp/gmx-mk_angndx::doc' on page 292 undefined on input line 33406. LaTeX Warning: Hyper reference `onlinehelp/gmx-bundle::doc' on page 292 undefin ed on input line 33415. LaTeX Warning: Reference `onlinehelp/gmx-bundle::doc' on page 292 undefined on input line 33415. LaTeX Warning: Hyper reference `onlinehelp/gmx-clustsize::doc' on page 292 unde fined on input line 33419. LaTeX Warning: Reference `onlinehelp/gmx-clustsize::doc' on page 292 undefined on input line 33419. LaTeX Warning: Hyper reference `onlinehelp/gmx-disre::doc' on page 292 undefine d on input line 33423. LaTeX Warning: Reference `onlinehelp/gmx-disre::doc' on page 292 undefined on i nput line 33423. LaTeX Warning: Hyper reference `onlinehelp/gmx-hbond-legacy::doc' on page 292 u ndefined on input line 33427. LaTeX Warning: Reference `onlinehelp/gmx-hbond-legacy::doc' on page 292 undefin ed on input line 33427. LaTeX Warning: Hyper reference `onlinehelp/gmx-order::doc' on page 292 undefine d on input line 33431. LaTeX Warning: Reference `onlinehelp/gmx-order::doc' on page 292 undefined on i nput line 33431. LaTeX Warning: Hyper reference `onlinehelp/gmx-principal::doc' on page 292 unde fined on input line 33435. LaTeX Warning: Reference `onlinehelp/gmx-principal::doc' on page 292 undefined on input line 33435. LaTeX Warning: Hyper reference `onlinehelp/gmx-rdf::doc' on page 292 undefined on input line 33439. LaTeX Warning: Reference `onlinehelp/gmx-rdf::doc' on page 292 undefined on inp ut line 33439. LaTeX Warning: Hyper reference `onlinehelp/gmx-saltbr::doc' on page 292 undefin ed on input line 33443. LaTeX Warning: Reference `onlinehelp/gmx-saltbr::doc' on page 292 undefined on input line 33443. LaTeX Warning: Hyper reference `onlinehelp/gmx-sorient::doc' on page 292 undefi ned on input line 33447. LaTeX Warning: Reference `onlinehelp/gmx-sorient::doc' on page 292 undefined on input line 33447. LaTeX Warning: Hyper reference `onlinehelp/gmx-spol::doc' on page 292 undefined on input line 33451. LaTeX Warning: Reference `onlinehelp/gmx-spol::doc' on page 292 undefined on in put line 33451. LaTeX Warning: Hyper reference `onlinehelp/gmx-bar::doc' on page 292 undefined on input line 33460. LaTeX Warning: Reference `onlinehelp/gmx-bar::doc' on page 292 undefined on inp ut line 33460. LaTeX Warning: Hyper reference `onlinehelp/gmx-current::doc' on page 292 undefi ned on input line 33464. LaTeX Warning: Reference `onlinehelp/gmx-current::doc' on page 292 undefined on input line 33464. LaTeX Warning: Hyper reference `onlinehelp/gmx-dos::doc' on page 292 undefined on input line 33468. LaTeX Warning: Reference `onlinehelp/gmx-dos::doc' on page 292 undefined on inp ut line 33468. LaTeX Warning: Hyper reference `onlinehelp/gmx-dyecoupl::doc' on page 292 undef ined on input line 33472. LaTeX Warning: Reference `onlinehelp/gmx-dyecoupl::doc' on page 292 undefined o n input line 33472. LaTeX Warning: Hyper reference `onlinehelp/gmx-principal::doc' on page 292 unde fined on input line 33476. LaTeX Warning: Reference `onlinehelp/gmx-principal::doc' on page 292 undefined on input line 33476. LaTeX Warning: Hyper reference `onlinehelp/gmx-tcaf::doc' on page 292 undefined on input line 33480. LaTeX Warning: Reference `onlinehelp/gmx-tcaf::doc' on page 292 undefined on in put line 33480. LaTeX Warning: Hyper reference `onlinehelp/gmx-traj::doc' on page 292 undefined on input line 33484. LaTeX Warning: Reference `onlinehelp/gmx-traj::doc' on page 292 undefined on in put line 33484. [292] LaTeX Warning: Hyper reference `onlinehelp/gmx-vanhove::doc' on page 293 undefi ned on input line 33488. LaTeX Warning: Reference `onlinehelp/gmx-vanhove::doc' on page 293 undefined on input line 33488. LaTeX Warning: Hyper reference `onlinehelp/gmx-velacc::doc' on page 293 undefin ed on input line 33492. LaTeX Warning: Reference `onlinehelp/gmx-velacc::doc' on page 293 undefined on input line 33492. LaTeX Warning: Hyper reference `onlinehelp/gmx-current::doc' on page 293 undefi ned on input line 33501. LaTeX Warning: Reference `onlinehelp/gmx-current::doc' on page 293 undefined on input line 33501. LaTeX Warning: Hyper reference `onlinehelp/gmx-dielectric::doc' on page 293 und efined on input line 33505. LaTeX Warning: Reference `onlinehelp/gmx-dielectric::doc' on page 293 undefined on input line 33505. LaTeX Warning: Hyper reference `onlinehelp/gmx-dipoles::doc' on page 293 undefi ned on input line 33509. LaTeX Warning: Reference `onlinehelp/gmx-dipoles::doc' on page 293 undefined on input line 33509. LaTeX Warning: Hyper reference `onlinehelp/gmx-potential::doc' on page 293 unde fined on input line 33513. LaTeX Warning: Reference `onlinehelp/gmx-potential::doc' on page 293 undefined on input line 33513. LaTeX Warning: Hyper reference `onlinehelp/gmx-spol::doc' on page 293 undefined on input line 33517. LaTeX Warning: Reference `onlinehelp/gmx-spol::doc' on page 293 undefined on in put line 33517. LaTeX Warning: Hyper reference `onlinehelp/gmx-genion::doc' on page 293 undefin ed on input line 33521. LaTeX Warning: Reference `onlinehelp/gmx-genion::doc' on page 293 undefined on input line 33521. LaTeX Warning: Hyper reference `onlinehelp/gmx-chi::doc' on page 293 undefined on input line 33530. LaTeX Warning: Reference `onlinehelp/gmx-chi::doc' on page 293 undefined on inp ut line 33530. LaTeX Warning: Hyper reference `onlinehelp/gmx-helix::doc' on page 293 undefine d on input line 33534. LaTeX Warning: Reference `onlinehelp/gmx-helix::doc' on page 293 undefined on i nput line 33534. LaTeX Warning: Hyper reference `onlinehelp/gmx-helixorient::doc' on page 293 un defined on input line 33538. LaTeX Warning: Reference `onlinehelp/gmx-helixorient::doc' on page 293 undefine d on input line 33538. LaTeX Warning: Hyper reference `onlinehelp/gmx-rama::doc' on page 293 undefined on input line 33542. LaTeX Warning: Reference `onlinehelp/gmx-rama::doc' on page 293 undefined on in put line 33542. LaTeX Warning: Hyper reference `onlinehelp/gmx-wheel::doc' on page 293 undefine d on input line 33546. LaTeX Warning: Reference `onlinehelp/gmx-wheel::doc' on page 293 undefined on i nput line 33546. LaTeX Warning: Hyper reference `onlinehelp/gmx-bundle::doc' on page 293 undefin ed on input line 33555. LaTeX Warning: Reference `onlinehelp/gmx-bundle::doc' on page 293 undefined on input line 33555. LaTeX Warning: Hyper reference `onlinehelp/gmx-density::doc' on page 293 undefi ned on input line 33559. LaTeX Warning: Reference `onlinehelp/gmx-density::doc' on page 293 undefined on input line 33559. LaTeX Warning: Hyper reference `onlinehelp/gmx-densmap::doc' on page 293 undefi ned on input line 33563. LaTeX Warning: Reference `onlinehelp/gmx-densmap::doc' on page 293 undefined on input line 33563. LaTeX Warning: Hyper reference `onlinehelp/gmx-densorder::doc' on page 293 unde fined on input line 33567. LaTeX Warning: Reference `onlinehelp/gmx-densorder::doc' on page 293 undefined on input line 33567. LaTeX Warning: Hyper reference `onlinehelp/gmx-h2order::doc' on page 293 undefi ned on input line 33571. LaTeX Warning: Reference `onlinehelp/gmx-h2order::doc' on page 293 undefined on input line 33571. LaTeX Warning: Hyper reference `onlinehelp/gmx-hydorder::doc' on page 293 undef ined on input line 33575. LaTeX Warning: Reference `onlinehelp/gmx-hydorder::doc' on page 293 undefined o n input line 33575. LaTeX Warning: Hyper reference `onlinehelp/gmx-order::doc' on page 293 undefine d on input line 33579. LaTeX Warning: Reference `onlinehelp/gmx-order::doc' on page 293 undefined on i nput line 33579. LaTeX Warning: Hyper reference `onlinehelp/gmx-potential::doc' on page 293 unde fined on input line 33583. LaTeX Warning: Reference `onlinehelp/gmx-potential::doc' on page 293 undefined on input line 33583. [293] LaTeX Warning: Hyper reference `onlinehelp/gmx-anaeig::doc' on page 294 undefin ed on input line 33592. LaTeX Warning: Reference `onlinehelp/gmx-anaeig::doc' on page 294 undefined on input line 33592. LaTeX Warning: Hyper reference `onlinehelp/gmx-covar::doc' on page 294 undefine d on input line 33596. LaTeX Warning: Reference `onlinehelp/gmx-covar::doc' on page 294 undefined on i nput line 33596. LaTeX Warning: Hyper reference `onlinehelp/gmx-make_edi::doc' on page 294 undef ined on input line 33600. LaTeX Warning: Reference `onlinehelp/gmx-make_edi::doc' on page 294 undefined o n input line 33600. LaTeX Warning: Hyper reference `onlinehelp/gmx-anaeig::doc' on page 294 undefin ed on input line 33609. LaTeX Warning: Reference `onlinehelp/gmx-anaeig::doc' on page 294 undefined on input line 33609. LaTeX Warning: Hyper reference `onlinehelp/gmx-nmeig::doc' on page 294 undefine d on input line 33613. LaTeX Warning: Reference `onlinehelp/gmx-nmeig::doc' on page 294 undefined on i nput line 33613. LaTeX Warning: Hyper reference `onlinehelp/gmx-nmtraj::doc' on page 294 undefin ed on input line 33617. LaTeX Warning: Reference `onlinehelp/gmx-nmtraj::doc' on page 294 undefined on input line 33617. LaTeX Warning: Hyper reference `onlinehelp/gmx-nmens::doc' on page 294 undefine d on input line 33621. LaTeX Warning: Reference `onlinehelp/gmx-nmens::doc' on page 294 undefined on i nput line 33621. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp::doc' on page 294 undefin ed on input line 33625. LaTeX Warning: Reference `onlinehelp/gmx-grompp::doc' on page 294 undefined on input line 33625. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun::doc' on page 294 undefine d on input line 33629. LaTeX Warning: Reference `onlinehelp/gmx-mdrun::doc' on page 294 undefined on i nput line 33629. [294] [295] [296] [297] [298] [299] [300] LaTeX Warning: Hyper reference `onlinehelp/selections::doc' on page 301 undefin ed on input line 34440. LaTeX Warning: Reference `onlinehelp/selections::doc' on page 301 undefined on input line 34440. [301] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 302 undefined on input line 34457. LaTeX Warning: Reference `release-notes/index:release-notes' on page 302 undefi ned on input line 34457. LaTeX Warning: Hyper reference `onlinehelp/gmx-convert-trj:gmx-convert-trj' on page 302 undefined on input line 34469. LaTeX Warning: Reference `onlinehelp/gmx-convert-trj:gmx-convert-trj' on page 3 02 undefined on input line 34469. LaTeX Warning: Hyper reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 302 undefined on input line 34470. LaTeX Warning: Reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 302 undef ined on input line 34470. LaTeX Warning: Hyper reference `onlinehelp/gmx-extract-cluster:gmx-extract-clus ter' on page 302 undefined on input line 34479. LaTeX Warning: Reference `onlinehelp/gmx-extract-cluster:gmx-extract-cluster' o n page 302 undefined on input line 34479. LaTeX Warning: Hyper reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 302 undefined on input line 34481. LaTeX Warning: Reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 302 undef ined on input line 34481. LaTeX Warning: Hyper reference `onlinehelp/gmx-trajectory:gmx-trajectory' on pa ge 302 undefined on input line 34493. LaTeX Warning: Reference `onlinehelp/gmx-trajectory:gmx-trajectory' on page 302 undefined on input line 34493. LaTeX Warning: Hyper reference `onlinehelp/gmx-traj:gmx-traj' on page 302 undef ined on input line 34494. LaTeX Warning: Reference `onlinehelp/gmx-traj:gmx-traj' on page 302 undefined o n input line 34494. LaTeX Warning: Hyper reference `onlinehelp/gmx-insert-molecules:gmx-insert-mole cules' on page 302 undefined on input line 34514. LaTeX Warning: Reference `onlinehelp/gmx-insert-molecules:gmx-insert-molecules' on page 302 undefined on input line 34514. [302] LaTeX Warning: Hyper reference `onlinehelp/gmx-pairdist:gmx-pairdist' on page 3 03 undefined on input line 34556. LaTeX Warning: Reference `onlinehelp/gmx-pairdist:gmx-pairdist' on page 303 und efined on input line 34556. LaTeX Warning: Hyper reference `onlinehelp/gmx-mindist:gmx-mindist' on page 303 undefined on input line 34557. LaTeX Warning: Reference `onlinehelp/gmx-mindist:gmx-mindist' on page 303 undef ined on input line 34557. LaTeX Warning: Hyper reference `onlinehelp/gmx-rdf:gmx-rdf' on page 303 undefin ed on input line 34569. LaTeX Warning: Reference `onlinehelp/gmx-rdf:gmx-rdf' on page 303 undefined on input line 34569. LaTeX Warning: Hyper reference `onlinehelp/gmx-distance:gmx-distance' on page 3 03 undefined on input line 34625. LaTeX Warning: Reference `onlinehelp/gmx-distance:gmx-distance' on page 303 und efined on input line 34625. LaTeX Warning: Hyper reference `onlinehelp/gmx-distance:gmx-distance' on page 3 03 undefined on input line 34628. LaTeX Warning: Reference `onlinehelp/gmx-distance:gmx-distance' on page 303 und efined on input line 34628. [303] LaTeX Warning: Hyper reference `onlinehelp/gmx-distance:gmx-distance' on page 3 04 undefined on input line 34660. LaTeX Warning: Reference `onlinehelp/gmx-distance:gmx-distance' on page 304 und efined on input line 34660. LaTeX Warning: Hyper reference `onlinehelp/gmx-select:gmx-select' on page 304 u ndefined on input line 34661. LaTeX Warning: Reference `onlinehelp/gmx-select:gmx-select' on page 304 undefin ed on input line 34661. LaTeX Warning: Hyper reference `onlinehelp/gmx-distance:gmx-distance' on page 3 04 undefined on input line 34692. LaTeX Warning: Reference `onlinehelp/gmx-distance:gmx-distance' on page 304 und efined on input line 34692. LaTeX Warning: Hyper reference `onlinehelp/gmx-gangle:gmx-gangle' on page 304 u ndefined on input line 34706. LaTeX Warning: Reference `onlinehelp/gmx-gangle:gmx-gangle' on page 304 undefin ed on input line 34706. LaTeX Warning: Hyper reference `onlinehelp/gmx-angle:gmx-angle' on page 304 und efined on input line 34711. LaTeX Warning: Reference `onlinehelp/gmx-angle:gmx-angle' on page 304 undefined on input line 34711. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 304 undefined on input line 34723. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 304 undef ined on input line 34723. [304] LaTeX Warning: Hyper reference `onlinehelp/gmx-sasa:gmx-sasa' on page 305 undef ined on input line 34745. LaTeX Warning: Reference `onlinehelp/gmx-sasa:gmx-sasa' on page 305 undefined o n input line 34745. LaTeX Warning: Hyper reference `onlinehelp/gmx-gangle:gmx-gangle' on page 305 u ndefined on input line 34782. LaTeX Warning: Reference `onlinehelp/gmx-gangle:gmx-gangle' on page 305 undefin ed on input line 34782. LaTeX Warning: Hyper reference `onlinehelp/gmx-distance:gmx-distance' on page 3 05 undefined on input line 34783. LaTeX Warning: Reference `onlinehelp/gmx-distance:gmx-distance' on page 305 und efined on input line 34783. LaTeX Warning: Hyper reference `onlinehelp/gmx-distance:gmx-distance' on page 3 05 undefined on input line 34806. LaTeX Warning: Reference `onlinehelp/gmx-distance:gmx-distance' on page 305 und efined on input line 34806. LaTeX Warning: Hyper reference `onlinehelp/gmx-solvate:gmx-solvate' on page 305 undefined on input line 34814. LaTeX Warning: Reference `onlinehelp/gmx-solvate:gmx-solvate' on page 305 undef ined on input line 34814. LaTeX Warning: Hyper reference `onlinehelp/gmx-insert-molecules:gmx-insert-mole cules' on page 305 undefined on input line 34814. LaTeX Warning: Reference `onlinehelp/gmx-insert-molecules:gmx-insert-molecules' on page 305 undefined on input line 34814. [305] LaTeX Warning: Hyper reference `onlinehelp/gmx-convert-tpr:gmx-convert-tpr' on page 306 undefined on input line 34820. LaTeX Warning: Reference `onlinehelp/gmx-convert-tpr:gmx-convert-tpr' on page 3 06 undefined on input line 34820. LaTeX Warning: Hyper reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 306 undefined on input line 34910. LaTeX Warning: Reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 306 undef ined on input line 34910. LaTeX Warning: Hyper reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 306 undefined on input line 34913. LaTeX Warning: Reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 306 undef ined on input line 34913. LaTeX Warning: Hyper reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 306 undefined on input line 34915. LaTeX Warning: Reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 306 undef ined on input line 34915. LaTeX Warning: Hyper reference `reference-manual/algorithms/periodic-boundary-c onditions:pbc' on page 306 undefined on input line 34918. LaTeX Warning: Reference `reference-manual/algorithms/periodic-boundary-conditi ons:pbc' on page 306 undefined on input line 34918. [306] LaTeX Warning: Hyper reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 307 undefined on input line 34924. LaTeX Warning: Reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 307 undef ined on input line 34924. LaTeX Warning: Hyper reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 307 undefined on input line 34965. LaTeX Warning: Reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 307 undef ined on input line 34965. LaTeX Warning: Hyper reference `reference-manual/algorithms/molecular-dynamics: temp-coupling' on page 307 undefined on input line 35014. LaTeX Warning: Reference `reference-manual/algorithms/molecular-dynamics:temp-c oupling' on page 307 undefined on input line 35014. LaTeX Warning: Hyper reference `user-guide/terminology:what-not-to-do' on page 307 undefined on input line 35034. LaTeX Warning: Reference `user-guide/terminology:what-not-to-do' on page 307 un defined on input line 35034. LaTeX Warning: Hyper reference `user-guide/terminology:further-reading' on page 307 undefined on input line 35036. LaTeX Warning: Reference `user-guide/terminology:further-reading' on page 307 u ndefined on input line 35036. [307] LaTeX Warning: Hyper reference `user-guide/terminology:gmx-thermostats' on page 308 undefined on input line 35123. LaTeX Warning: Reference `user-guide/terminology:gmx-thermostats' on page 308 u ndefined on input line 35123. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-pressure' on page 30 8 undefined on input line 35123. LaTeX Warning: Reference `user-guide/terminology:gmx-pressure' on page 308 unde fined on input line 35123. [308] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 309 und efined on input line 35243. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 309 undefined on input line 35243. [309] LaTeX Warning: Hyper reference `onlinehelp/gmx-energy:gmx-energy' on page 310 u ndefined on input line 35307. LaTeX Warning: Reference `onlinehelp/gmx-energy:gmx-energy' on page 310 undefin ed on input line 35307. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 310 undefined on input line 35314. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 310 undef ined on input line 35314. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 310 u ndefined on input line 35314. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 310 undefin ed on input line 35314. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 310 undefined on input line 35321. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 310 undefi ned on input line 35321. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 310 undefined on input line 35345. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 310 undef ined on input line 35345. LaTeX Warning: Hyper reference `onlinehelp/gmx-genion:gmx-genion' on page 310 u ndefined on input line 35346. LaTeX Warning: Reference `onlinehelp/gmx-genion:gmx-genion' on page 310 undefin ed on input line 35346. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 310 undefined on input line 35368. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 310 undef ined on input line 35368. LaTeX Warning: Hyper reference `reference-manual/algorithms/molecular-dynamics: md' on page 310 undefined on input line 35384. LaTeX Warning: Reference `reference-manual/algorithms/molecular-dynamics:md' on page 310 undefined on input line 35384. [310] LaTeX Warning: Hyper reference `user-guide/terminology:gmx-thermostats' on page 311 undefined on input line 35450. LaTeX Warning: Reference `user-guide/terminology:gmx-thermostats' on page 311 u ndefined on input line 35450. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-pressure' on page 31 1 undefined on input line 35455. LaTeX Warning: Reference `user-guide/terminology:gmx-pressure' on page 311 unde fined on input line 35455. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 311 undefined on input line 35494. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 311 undefi ned on input line 35494. [311] LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 312 undefined on input line 35542. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 312 undefi ned on input line 35542. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 312 undefined on input line 35554. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 312 undefi ned on input line 35554. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 312 undefined on input line 35554. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 312 undefi ned on input line 35554. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 312 undefined on input line 35555. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 312 undefi ned on input line 35555. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstlist' on page 312 undefined on input line 35584. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstlist' on page 312 undef ined on input line 35584. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstlist' on page 312 undefined on input line 35591. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstlist' on page 312 undef ined on input line 35591. [312] LaTeX Warning: Hyper reference `reference-manual/file-formats:log' on page 313 undefined on input line 35666. LaTeX Warning: Reference `reference-manual/file-formats:log' on page 313 undefi ned on input line 35666. LaTeX Warning: Hyper reference `reference-manual/file-formats:log' on page 313 undefined on input line 35667. LaTeX Warning: Reference `reference-manual/file-formats:log' on page 313 undefi ned on input line 35667. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 313 und efined on input line 35675. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 313 undefined on input line 35675. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 313 und efined on input line 35681. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 313 undefined on input line 35681. [313] LaTeX Warning: Hyper reference `reference-manual/file-formats:edr' on page 314 undefined on input line 35745. LaTeX Warning: Reference `reference-manual/file-formats:edr' on page 314 undefi ned on input line 35745. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rvdw' on page 314 un defined on input line 35788. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rvdw' on page 314 undefine d on input line 35788. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rcoulomb' on page 31 4 undefined on input line 35789. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rcoulomb' on page 314 unde fined on input line 35789. [314] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 315 und efined on input line 35848. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 315 undefined on input line 35848. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 315 und efined on input line 35858. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 315 undefined on input line 35858. [315] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstlist' on page 316 undefined on input line 35942. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstlist' on page 316 undef ined on input line 35942. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 316 und efined on input line 35947. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 316 undefined on input line 35947. [316] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 317 und efined on input line 35999. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 317 undefined on input line 35999. LaTeX Warning: Hyper reference `onlinehelp/gmx-tune_pme:gmx-tune-pme' on page 3 17 undefined on input line 35999. LaTeX Warning: Reference `onlinehelp/gmx-tune_pme:gmx-tune-pme' on page 317 und efined on input line 35999. LaTeX Warning: Hyper reference `onlinehelp/gmx-tune_pme:gmx-tune-pme' on page 3 17 undefined on input line 36003. LaTeX Warning: Reference `onlinehelp/gmx-tune_pme:gmx-tune-pme' on page 317 und efined on input line 36003. [317] LaTeX Warning: Hyper reference `onlinehelp/gmx-dipoles:gmx-dipoles' on page 318 undefined on input line 36116. LaTeX Warning: Reference `onlinehelp/gmx-dipoles:gmx-dipoles' on page 318 undef ined on input line 36116. LaTeX Warning: Hyper reference `onlinehelp/gmx-energy:gmx-energy' on page 318 u ndefined on input line 36120. LaTeX Warning: Reference `onlinehelp/gmx-energy:gmx-energy' on page 318 undefin ed on input line 36120. LaTeX Warning: Hyper reference `onlinehelp/gmx-eneconv:gmx-eneconv' on page 318 undefined on input line 36120. LaTeX Warning: Reference `onlinehelp/gmx-eneconv:gmx-eneconv' on page 318 undef ined on input line 36120. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 318 u ndefined on input line 36126. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 318 undefin ed on input line 36126. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 318 undefined on input line 36131. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 318 undefi ned on input line 36131. [318] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 319 undefined on input line 36238. LaTeX Warning: Reference `release-notes/index:release-notes' on page 319 undefi ned on input line 36238. [319] Chapter 4. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-md' on page 320 unde fined on input line 36265. LaTeX Warning: Reference `user-guide/terminology:gmx-md' on page 320 undefined on input line 36265. LaTeX Warning: Hyper reference `reference-manual/index::doc' on page 320 undefi ned on input line 36274. LaTeX Warning: Reference `reference-manual/index::doc' on page 320 undefined on input line 36274. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-md' on page 320 unde fined on input line 36274. LaTeX Warning: Reference `user-guide/terminology:gmx-md' on page 320 undefined on input line 36274. LaTeX Warning: Hyper reference `user-guide/flow::doc' on page 320 undefined on input line 36278. LaTeX Warning: Reference `user-guide/flow::doc' on page 320 undefined on input line 36278. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 320 undefined on input line 36299. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 320 undef ined on input line 36299. LaTeX Warning: Hyper reference `reference-manual/index::doc' on page 320 undefi ned on input line 36300. LaTeX Warning: Reference `reference-manual/index::doc' on page 320 undefined on input line 36300. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 320 undefined on input line 36305. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 320 undefi ned on input line 36305. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 320 undefined on input line 36307. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 320 undefi ned on input line 36307. LaTeX Warning: Hyper reference `reference-manual/file-formats:hdb' on page 320 undefined on input line 36311. LaTeX Warning: Reference `reference-manual/file-formats:hdb' on page 320 undefi ned on input line 36311. LaTeX Warning: Hyper reference `reference-manual/file-formats:itp' on page 320 undefined on input line 36333. LaTeX Warning: Reference `reference-manual/file-formats:itp' on page 320 undefi ned on input line 36333. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 320 undefined on input line 36334. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 320 undefi ned on input line 36334. LaTeX Warning: Hyper reference `reference-manual/file-formats:itp' on page 320 undefined on input line 36335. LaTeX Warning: Reference `reference-manual/file-formats:itp' on page 320 undefi ned on input line 36335. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 320 undefined on input line 36335. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 320 undefi ned on input line 36335. [320] LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 321 undefined on input line 36350. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 321 undef ined on input line 36350. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 321 undefined on input line 36352. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 321 undef ined on input line 36352. LaTeX Warning: Hyper reference `onlinehelp/gmx-solvate:gmx-solvate' on page 321 undefined on input line 36358. LaTeX Warning: Reference `onlinehelp/gmx-solvate:gmx-solvate' on page 321 undef ined on input line 36358. LaTeX Warning: Hyper reference `onlinehelp/gmx-solvate:gmx-solvate' on page 321 undefined on input line 36359. LaTeX Warning: Reference `onlinehelp/gmx-solvate:gmx-solvate' on page 321 undef ined on input line 36359. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 321 undefined on input line 36366. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 321 undefi ned on input line 36366. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 321 undefined on input line 36366. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 321 undef ined on input line 36366. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 321 undefined on input line 36367. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 321 undefi ned on input line 36367. LaTeX Warning: Hyper reference `how-to/topology:gmx-solvate-other' on page 321 undefined on input line 36371. LaTeX Warning: Reference `how-to/topology:gmx-solvate-other' on page 321 undefi ned on input line 36371. LaTeX Warning: Hyper reference `how-to/topology:gmx-solvate-mix' on page 321 un defined on input line 36371. LaTeX Warning: Reference `how-to/topology:gmx-solvate-mix' on page 321 undefine d on input line 36371. LaTeX Warning: Hyper reference `onlinehelp/gmx-solvate:gmx-solvate' on page 321 undefined on input line 36379. LaTeX Warning: Reference `onlinehelp/gmx-solvate:gmx-solvate' on page 321 undef ined on input line 36379. LaTeX Warning: Hyper reference `onlinehelp/gmx-editconf:gmx-editconf' on page 3 21 undefined on input line 36391. LaTeX Warning: Reference `onlinehelp/gmx-editconf:gmx-editconf' on page 321 und efined on input line 36391. LaTeX Warning: Hyper reference `onlinehelp/gmx-editconf:gmx-editconf' on page 3 21 undefined on input line 36392. LaTeX Warning: Reference `onlinehelp/gmx-editconf:gmx-editconf' on page 321 und efined on input line 36392. LaTeX Warning: Hyper reference `onlinehelp/gmx-genconf:gmx-genconf' on page 321 undefined on input line 36393. LaTeX Warning: Reference `onlinehelp/gmx-genconf:gmx-genconf' on page 321 undef ined on input line 36393. LaTeX Warning: Hyper reference `onlinehelp/gmx-solvate:gmx-solvate' on page 321 undefined on input line 36396. LaTeX Warning: Reference `onlinehelp/gmx-solvate:gmx-solvate' on page 321 undef ined on input line 36396. LaTeX Warning: Hyper reference `onlinehelp/gmx-insert-molecules:gmx-insert-mole cules' on page 321 undefined on input line 36416. LaTeX Warning: Reference `onlinehelp/gmx-insert-molecules:gmx-insert-molecules' on page 321 undefined on input line 36416. LaTeX Warning: Hyper reference `onlinehelp/gmx-solvate:gmx-solvate' on page 321 undefined on input line 36420. LaTeX Warning: Reference `onlinehelp/gmx-solvate:gmx-solvate' on page 321 undef ined on input line 36420. LaTeX Warning: Hyper reference `onlinehelp/gmx-insert-molecules:gmx-insert-mole cules' on page 321 undefined on input line 36420. LaTeX Warning: Reference `onlinehelp/gmx-insert-molecules:gmx-insert-molecules' on page 321 undefined on input line 36420. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 321 undefined on input line 36424. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 321 undefi ned on input line 36424. LaTeX Warning: Hyper reference `reference-manual/file-formats:itp' on page 321 undefined on input line 36424. LaTeX Warning: Reference `reference-manual/file-formats:itp' on page 321 undefi ned on input line 36424. [321] LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 322 undefined on input line 36434. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 322 undef ined on input line 36434. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 322 undefined on input line 36434. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 322 undef ined on input line 36434. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 322 undefined on input line 36435. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 322 undef ined on input line 36435. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 322 undefined on input line 36436. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 322 undef ined on input line 36436. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 322 undefined on input line 36437. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 322 undef ined on input line 36437. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 322 undefined on input line 36451. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 322 undef ined on input line 36451. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 322 undefined on input line 36456. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 322 undefi ned on input line 36456. LaTeX Warning: Hyper reference `onlinehelp/gmx-solvate:gmx-solvate' on page 322 undefined on input line 36510. LaTeX Warning: Reference `onlinehelp/gmx-solvate:gmx-solvate' on page 322 undef ined on input line 36510. LaTeX Warning: Hyper reference `onlinehelp/gmx-solvate:gmx-solvate' on page 322 undefined on input line 36523. LaTeX Warning: Reference `onlinehelp/gmx-solvate:gmx-solvate' on page 322 undef ined on input line 36523. LaTeX Warning: Hyper reference `onlinehelp/gmx-solvate:gmx-solvate' on page 322 undefined on input line 36529. LaTeX Warning: Reference `onlinehelp/gmx-solvate:gmx-solvate' on page 322 undef ined on input line 36529. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 322 undefined on input line 36533. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 322 undefi ned on input line 36533. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 322 undefined on input line 36534. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 322 undefi ned on input line 36534. [322] LaTeX Warning: Hyper reference `user-guide/terminology:gmx-force-field' on page 323 undefined on input line 36583. LaTeX Warning: Reference `user-guide/terminology:gmx-force-field' on page 323 u ndefined on input line 36583. LaTeX Warning: Hyper reference `user-guide/system-preparation::doc' on page 323 undefined on input line 36598. LaTeX Warning: Reference `user-guide/system-preparation::doc' on page 323 undef ined on input line 36598. LaTeX Warning: Hyper reference `reference-manual/functions/functions:ff' on pag e 323 undefined on input line 36607. LaTeX Warning: Reference `reference-manual/functions/functions:ff' on page 323 undefined on input line 36607. [323] LaTeX Warning: Hyper reference `onlinehelp/gmx-wham:gmx-wham' on page 324 undef ined on input line 36681. LaTeX Warning: Reference `onlinehelp/gmx-wham:gmx-wham' on page 324 undefined o n input line 36681. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 324 und efined on input line 36694. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 324 undefined on input line 36694. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 324 undefined on input line 36695. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 324 undefi ned on input line 36695. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 324 undefined on input line 36702. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 324 undefi ned on input line 36702. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 324 u ndefined on input line 36703. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 324 undefin ed on input line 36703. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 324 u ndefined on input line 36703. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 324 undefin ed on input line 36703. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 324 und efined on input line 36706. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 324 undefined on input line 36706. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 324 undefined on input line 36729. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 324 undefi ned on input line 36729. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 324 u ndefined on input line 36729. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 324 undefin ed on input line 36729. [324] LaTeX Warning: Hyper reference `onlinehelp/gmx-x2top:gmx-x2top' on page 325 und efined on input line 36746. LaTeX Warning: Reference `onlinehelp/gmx-x2top:gmx-x2top' on page 325 undefined on input line 36746. LaTeX Warning: Hyper reference `onlinehelp/gmx-x2top:gmx-x2top' on page 325 und efined on input line 36752. LaTeX Warning: Reference `onlinehelp/gmx-x2top:gmx-x2top' on page 325 undefined on input line 36752. LaTeX Warning: Hyper reference `onlinehelp/gmx-x2top:gmx-x2top' on page 325 und efined on input line 36753. LaTeX Warning: Reference `onlinehelp/gmx-x2top:gmx-x2top' on page 325 undefined on input line 36753. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 325 u ndefined on input line 36754. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 325 undefin ed on input line 36754. LaTeX Warning: Hyper reference `reference-manual/file-formats:itp' on page 325 undefined on input line 36784. LaTeX Warning: Reference `reference-manual/file-formats:itp' on page 325 undefi ned on input line 36784. LaTeX Warning: Hyper reference `reference-manual/file-formats:n2t' on page 325 undefined on input line 36788. LaTeX Warning: Reference `reference-manual/file-formats:n2t' on page 325 undefi ned on input line 36788. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 325 undefined on input line 36792. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 325 undefi ned on input line 36792. LaTeX Warning: Hyper reference `onlinehelp/gmx-x2top:gmx-x2top' on page 325 und efined on input line 36798. LaTeX Warning: Reference `onlinehelp/gmx-x2top:gmx-x2top' on page 325 undefined on input line 36798. LaTeX Warning: Hyper reference `onlinehelp/gmx-x2top:gmx-x2top' on page 325 und efined on input line 36799. LaTeX Warning: Reference `onlinehelp/gmx-x2top:gmx-x2top' on page 325 undefined on input line 36799. LaTeX Warning: Hyper reference `onlinehelp/gmx-x2top:gmx-x2top' on page 325 und efined on input line 36810. LaTeX Warning: Reference `onlinehelp/gmx-x2top:gmx-x2top' on page 325 undefined on input line 36810. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 325 undefined on input line 36821. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 325 undefi ned on input line 36821. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 325 undefined on input line 36821. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 325 undefi ned on input line 36821. [325] LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 326 undefined on input line 36873. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 326 undefi ned on input line 36873. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 326 undefined on input line 36873. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 326 undefi ned on input line 36873. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 326 undefined on input line 36902. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 326 undefi ned on input line 36902. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 326 undefined on input line 36903. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 326 undefi ned on input line 36903. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 326 undefined on input line 36911. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 326 undefi ned on input line 36911. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 326 undefined on input line 36911. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 326 undefi ned on input line 36911. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 326 undefined on input line 36911. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 326 undefi ned on input line 36911. LaTeX Warning: Hyper reference `onlinehelp/gmx-traj:gmx-traj' on page 326 undef ined on input line 36919. LaTeX Warning: Reference `onlinehelp/gmx-traj:gmx-traj' on page 326 undefined o n input line 36919. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 326 undefined on input line 36919. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 326 undefi ned on input line 36919. LaTeX Warning: Hyper reference `onlinehelp/gmx-dump:gmx-dump' on page 326 undef ined on input line 36927. LaTeX Warning: Reference `onlinehelp/gmx-dump:gmx-dump' on page 326 undefined o n input line 36927. [326] LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 327 undefined on input line 36962. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 327 undefi ned on input line 36962. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 327 undefined on input line 36974. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 327 undefi ned on input line 36974. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 327 undefined on input line 36992. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 327 undefi ned on input line 36992. [327] LaTeX Warning: Hyper reference `onlinehelp/gmx-spatial:gmx-spatial' on page 328 undefined on input line 37041. LaTeX Warning: Reference `onlinehelp/gmx-spatial:gmx-spatial' on page 328 undef ined on input line 37041. LaTeX Warning: Hyper reference `user-guide/terminology:gmx-pbc' on page 328 und efined on input line 37045. LaTeX Warning: Reference `user-guide/terminology:gmx-pbc' on page 328 undefined on input line 37045. LaTeX Warning: Hyper reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 328 undefined on input line 37055. LaTeX Warning: Reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 328 undef ined on input line 37055. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 328 u ndefined on input line 37061. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 328 undefin ed on input line 37061. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 328 undefined on input line 37061. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 328 undefi ned on input line 37061. LaTeX Warning: Hyper reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 328 undefined on input line 37065. LaTeX Warning: Reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 328 undef ined on input line 37065. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 328 undefined on input line 37065. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 328 undefi ned on input line 37065. [328] Chapter 5. LaTeX Warning: Hyper reference `user-guide/index:user-guide' on page 329 undefi ned on input line 37088. LaTeX Warning: Reference `user-guide/index:user-guide' on page 329 undefined on input line 37088. LaTeX Warning: Hyper reference `install-guide/index:install-guide' on page 329 undefined on input line 37092. LaTeX Warning: Reference `install-guide/index:install-guide' on page 329 undefi ned on input line 37092. LaTeX Warning: Hyper reference `dev-manual/index:dev-guide' on page 329 undefin ed on input line 37096. LaTeX Warning: Reference `dev-manual/index:dev-guide' on page 329 undefined on input line 37096. LaTeX Warning: Hyper reference `dev-manual/contribute:gmx-contribute' on page 3 29 undefined on input line 37147. LaTeX Warning: Reference `dev-manual/contribute:gmx-contribute' on page 329 und efined on input line 37147. [329] LaTeX Warning: Hyper reference `reference-manual/references:refbekker93a' on pa ge 330 undefined on input line 37169. LaTeX Warning: Reference `reference-manual/references:refbekker93a' on page 330 undefined on input line 37169. LaTeX Warning: Hyper reference `reference-manual/references:refberendsen95a' on page 330 undefined on input line 37173. LaTeX Warning: Reference `reference-manual/references:refberendsen95a' on page 330 undefined on input line 37173. LaTeX Warning: Hyper reference `reference-manual/references:reflindahl2001a' on page 330 undefined on input line 37177. LaTeX Warning: Reference `reference-manual/references:reflindahl2001a' on page 330 undefined on input line 37177. LaTeX Warning: Hyper reference `reference-manual/references:refspoel2005a' on p age 330 undefined on input line 37181. LaTeX Warning: Reference `reference-manual/references:refspoel2005a' on page 33 0 undefined on input line 37181. LaTeX Warning: Hyper reference `reference-manual/references:refhess2008b' on pa ge 330 undefined on input line 37185. LaTeX Warning: Reference `reference-manual/references:refhess2008b' on page 330 undefined on input line 37185. LaTeX Warning: Hyper reference `reference-manual/references:refpronk2013' on pa ge 330 undefined on input line 37189. LaTeX Warning: Reference `reference-manual/references:refpronk2013' on page 330 undefined on input line 37189. LaTeX Warning: Hyper reference `reference-manual/references:refpall2015' on pag e 330 undefined on input line 37193. LaTeX Warning: Reference `reference-manual/references:refpall2015' on page 330 undefined on input line 37193. LaTeX Warning: Hyper reference `reference-manual/references:refabraham2015' on page 330 undefined on input line 37197. LaTeX Warning: Reference `reference-manual/references:refabraham2015' on page 3 30 undefined on input line 37197. [330] LaTeX Warning: Hyper reference `reference-manual/references:refgunsteren90' on page 331 undefined on input line 37313. LaTeX Warning: Reference `reference-manual/references:refgunsteren90' on page 3 31 undefined on input line 37313. LaTeX Warning: Hyper reference `reference-manual/references:reffraaije93' on pa ge 331 undefined on input line 37316. LaTeX Warning: Reference `reference-manual/references:reffraaije93' on page 331 undefined on input line 37316. [331] LaTeX Warning: Hyper reference `reference-manual/introduction:tab-vibrations' o n page 332 undefined on input line 37407. LaTeX Warning: Reference `reference-manual/introduction:tab-vibrations' on page 332 undefined on input line 37407. LaTeX Warning: Hyper reference `reference-manual/references:refmcquarrie76' on page 332 undefined on input line 37535. LaTeX Warning: Reference `reference-manual/references:refmcquarrie76' on page 3 32 undefined on input line 37535. [332] LaTeX Warning: Hyper reference `reference-manual/references:refgunsteren77' on page 333 undefined on input line 37557. LaTeX Warning: Reference `reference-manual/references:refgunsteren77' on page 3 33 undefined on input line 37557. LaTeX Warning: Hyper reference `reference-manual/references:refgunsteren82' on page 333 undefined on input line 37560. LaTeX Warning: Reference `reference-manual/references:refgunsteren82' on page 3 33 undefined on input line 37560. LaTeX Warning: Hyper reference `reference-manual/references:refdarden93' on pag e 333 undefined on input line 37627. LaTeX Warning: Reference `reference-manual/references:refdarden93' on page 333 undefined on input line 37627. LaTeX Warning: Hyper reference `reference-manual/references:refessmann95' on pa ge 333 undefined on input line 37628. LaTeX Warning: Reference `reference-manual/references:refessmann95' on page 333 undefined on input line 37628. [333] LaTeX Warning: Hyper reference `reference-manual/introduction:compchem' on page 334 undefined on input line 37652. LaTeX Warning: Reference `reference-manual/introduction:compchem' on page 334 u ndefined on input line 37652. LaTeX Warning: Hyper reference `reference-manual/algorithms/energy-minimization :em' on page 334 undefined on input line 37654. LaTeX Warning: Reference `reference-manual/algorithms/energy-minimization:em' o n page 334 undefined on input line 37654. LaTeX Warning: Hyper reference `reference-manual/references:refgeman84' on page 334 undefined on input line 37680. LaTeX Warning: Reference `reference-manual/references:refgeman84' on page 334 u ndefined on input line 37680. LaTeX Warning: Hyper reference `reference-manual/references:refnilges88' on pag e 334 undefined on input line 37702. LaTeX Warning: Reference `reference-manual/references:refnilges88' on page 334 undefined on input line 37702. LaTeX Warning: Hyper reference `reference-manual/references:refschaik93' on pag e 334 undefined on input line 37705. LaTeX Warning: Reference `reference-manual/references:refschaik93' on page 334 undefined on input line 37705. LaTeX Warning: Hyper reference `reference-manual/references:refzimmerman91' on page 334 undefined on input line 37750. LaTeX Warning: Reference `reference-manual/references:refzimmerman91' on page 3 34 undefined on input line 37750. [334] [335] LaTeX Warning: Hyper reference `reference-manual/definitions:table-basicunits' on page 336 undefined on input line 37835. LaTeX Warning: Reference `reference-manual/definitions:table-basicunits' on pag e 336 undefined on input line 37835. LaTeX Warning: Hyper reference `reference-manual/definitions:table-derivedunits ' on page 336 undefined on input line 37921. LaTeX Warning: Reference `reference-manual/definitions:table-derivedunits' on p age 336 undefined on input line 37921. [336] LaTeX Warning: Hyper reference `reference-manual/definitions:table-derivedunits ' on page 337 undefined on input line 38047. LaTeX Warning: Reference `reference-manual/definitions:table-derivedunits' on p age 337 undefined on input line 38047. LaTeX Warning: Hyper reference `reference-manual/definitions:table-consts' on p age 337 undefined on input line 38068. LaTeX Warning: Reference `reference-manual/definitions:table-consts' on page 33 7 undefined on input line 38068. LaTeX Warning: Hyper reference `reference-manual/definitions:table-reduced' on page 337 undefined on input line 38176. LaTeX Warning: Reference `reference-manual/definitions:table-reduced' on page 3 37 undefined on input line 38176. [337] LaTeX Warning: Hyper reference `reference-manual/functions/long-range-vdw:viria l' on page 338 undefined on input line 38325. LaTeX Warning: Reference `reference-manual/functions/long-range-vdw:virial' on page 338 undefined on input line 38325. [338] LaTeX Warning: Hyper reference `reference-manual/algorithms/periodic-boundary-c onditions:pbc' on page 339 undefined on input line 38359. LaTeX Warning: Reference `reference-manual/algorithms/periodic-boundary-conditi ons:pbc' on page 339 undefined on input line 38359. LaTeX Warning: Hyper reference `reference-manual/algorithms/group-concept:group concept' on page 339 undefined on input line 38360. LaTeX Warning: Reference `reference-manual/algorithms/group-concept:groupconcep t' on page 339 undefined on input line 38360. LaTeX Warning: Hyper reference `reference-manual/algorithms/molecular-dynamics: md' on page 339 undefined on input line 38361. LaTeX Warning: Reference `reference-manual/algorithms/molecular-dynamics:md' on page 339 undefined on input line 38361. LaTeX Warning: Hyper reference `reference-manual/algorithms/energy-minimization :em' on page 339 undefined on input line 38363. LaTeX Warning: Reference `reference-manual/algorithms/energy-minimization:em' o n page 339 undefined on input line 38363. LaTeX Warning: Hyper reference `reference-manual/functions/functions:ff' on pag e 339 undefined on input line 38371. LaTeX Warning: Reference `reference-manual/functions/functions:ff' on page 339 undefined on input line 38371. LaTeX Warning: Hyper reference `reference-manual/analysis/analysis:analysis' on page 339 undefined on input line 38375. LaTeX Warning: Reference `reference-manual/analysis/analysis:analysis' on page 339 undefined on input line 38375. LaTeX Warning: Hyper reference `reference-manual/algorithms/periodic-boundary-c onditions:fig-pbc' on page 339 undefined on input line 38393. LaTeX Warning: Reference `reference-manual/algorithms/periodic-boundary-conditi ons:fig-pbc' on page 339 undefined on input line 38393. LaTeX Warning: Hyper reference `reference-manual/references:refadams79' on page 339 undefined on input line 38406. LaTeX Warning: Reference `reference-manual/references:refadams79' on page 339 u ndefined on input line 38406. LaTeX Warning: Hyper reference `reference-manual/references:refbekker95' on pag e 339 undefined on input line 38412. LaTeX Warning: Reference `reference-manual/references:refbekker95' on page 339 undefined on input line 38412. [339 <./pbctric.pdf>] LaTeX Warning: Reference `equation:reference-manual/algorithms/periodic-boundar y-conditions:eqnboxrot' on page 340 undefined on input line 38438. LaTeX Warning: Reference `equation:reference-manual/algorithms/periodic-boundar y-conditions:eqnboxshift' on page 340 undefined on input line 38439. LaTeX Warning: Reference `equation:reference-manual/algorithms/periodic-boundar y-conditions:eqnboxshift2' on page 340 undefined on input line 38440. LaTeX Warning: Hyper reference `reference-manual/algorithms/periodic-boundary-c onditions:fig-pbc' on page 340 undefined on input line 38446. LaTeX Warning: Reference `reference-manual/algorithms/periodic-boundary-conditi ons:fig-pbc' on page 340 undefined on input line 38446. LaTeX Warning: Hyper reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 340 undefined on input line 38448. LaTeX Warning: Reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 340 undef ined on input line 38448. [340 <./rhododec.pdf> <./truncoct.pdf pdfTeX warning: /usr/bin/pdflatex (file ./truncoct.pdf): PDF inclusion: multipl e pdfs with page group included in a single page >] LaTeX Warning: Hyper reference `reference-manual/algorithms/periodic-boundary-c onditions:table-boxtypes' on page 341 undefined on input line 38866. LaTeX Warning: Reference `reference-manual/algorithms/periodic-boundary-conditi ons:table-boxtypes' on page 341 undefined on input line 38866. LaTeX Warning: Hyper reference `reference-manual/algorithms/periodic-boundary-c onditions:fig-boxshapes' on page 341 undefined on input line 38867. LaTeX Warning: Reference `reference-manual/algorithms/periodic-boundary-conditi ons:fig-boxshapes' on page 341 undefined on input line 38867. LaTeX Warning: Reference `equation:reference-manual/algorithms/periodic-boundar y-conditions:eqnboxrot' on page 341 undefined on input line 38873. LaTeX Warning: Reference `equation:reference-manual/algorithms/periodic-boundar y-conditions:eqnboxshift' on page 341 undefined on input line 38873. LaTeX Warning: Reference `equation:reference-manual/algorithms/periodic-boundar y-conditions:eqnboxshift2' on page 341 undefined on input line 38874. LaTeX Warning: Hyper reference `onlinehelp/gmx-editconf:gmx-editconf' on page 3 41 undefined on input line 38874. LaTeX Warning: Reference `onlinehelp/gmx-editconf:gmx-editconf' on page 341 und efined on input line 38874. LaTeX Warning: Hyper reference `reference-manual/algorithms/molecular-dynamics: forces' on page 341 undefined on input line 38919. LaTeX Warning: Reference `reference-manual/algorithms/molecular-dynamics:forces ' on page 341 undefined on input line 38919. LaTeX Warning: Reference `equation:reference-manual/algorithms/periodic-boundar y-conditions:eqngridrc' on page 341 undefined on input line 38920. [341] LaTeX Warning: Hyper reference `reference-manual/algorithms/molecular-dynamics: update' on page 342 undefined on input line 38937. LaTeX Warning: Reference `reference-manual/algorithms/molecular-dynamics:update ' on page 342 undefined on input line 38937. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 342 undefined on input line 39003. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 342 undefi ned on input line 39003. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 342 undefined on input line 39003. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 342 undefi ned on input line 39003. LaTeX Warning: Hyper reference `reference-manual/analysis/using-groups:usinggro ups' on page 342 undefined on input line 39013. LaTeX Warning: Reference `reference-manual/analysis/using-groups:usinggroups' o n page 342 undefined on input line 39013. [342] LaTeX Warning: Hyper reference `user-guide/index:user-guide' on page 343 undefi ned on input line 39077. LaTeX Warning: Reference `user-guide/index:user-guide' on page 343 undefined on input line 39077. LaTeX Warning: Hyper reference `user-guide/system-preparation:gmx-sysprep' on p age 343 undefined on input line 39078. LaTeX Warning: Reference `user-guide/system-preparation:gmx-sysprep' on page 34 3 undefined on input line 39078. LaTeX Warning: Hyper reference `user-guide/getting-started:gmx-getting-started' on page 343 undefined on input line 39078. LaTeX Warning: Reference `user-guide/getting-started:gmx-getting-started' on pa ge 343 undefined on input line 39078. LaTeX Warning: Hyper reference `reference-manual/functions/functions:ff' on pag e 343 undefined on input line 39088. LaTeX Warning: Reference `reference-manual/functions/functions:ff' on page 343 undefined on input line 39088. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 343 undefined on input line 39089. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 343 undefi ned on input line 39089. LaTeX Warning: Hyper reference `reference-manual/algorithms/molecular-dynamics: update' on page 343 undefined on input line 39113. LaTeX Warning: Reference `reference-manual/algorithms/molecular-dynamics:update ' on page 343 undefined on input line 39113. LaTeX Warning: Hyper reference `reference-manual/algorithms/molecular-dynamics: fig-maxwell' on page 343 undefined on input line 39118. LaTeX Warning: Reference `reference-manual/algorithms/molecular-dynamics:fig-ma xwell' on page 343 undefined on input line 39118. [343] LaTeX Warning: Hyper reference `reference-manual/definitions:defunits' on page 344 undefined on input line 39124. LaTeX Warning: Reference `reference-manual/definitions:defunits' on page 344 un defined on input line 39124. LaTeX Warning: Reference `equation:reference-manual/algorithms/molecular-dynami cs:eqnET' on page 344 undefined on input line 39133. LaTeX Warning: Hyper reference `reference-manual/functions/functions:ff' on pag e 344 undefined on input line 39156. LaTeX Warning: Reference `reference-manual/functions/functions:ff' on page 344 undefined on input line 39156. LaTeX Warning: Hyper reference `reference-manual/algorithms/periodic-boundary-c onditions:fig-pbc' on page 344 undefined on input line 39160. LaTeX Warning: Reference `reference-manual/algorithms/periodic-boundary-conditi ons:fig-pbc' on page 344 undefined on input line 39160. LaTeX Warning: Reference `equation:reference-manual/algorithms/periodic-boundar y-conditions:eqnboxrot' on page 344 undefined on input line 39163. LaTeX Warning: Reference `equation:reference-manual/algorithms/periodic-boundar y-conditions:eqnboxshift2' on page 344 undefined on input line 39166. LaTeX Warning: Reference `equation:reference-manual/algorithms/periodic-boundar y-conditions:eqnphysicalrc' on page 344 undefined on input line 39167. LaTeX Warning: Reference `equation:reference-manual/algorithms/periodic-boundar y-conditions:eqngridrc' on page 344 undefined on input line 39167. [344 <./maxwell.pdf>] LaTeX Warning: Hyper reference `reference-manual/algorithms/periodic-boundary-c onditions:pbc' on page 345 undefined on input line 39196. LaTeX Warning: Reference `reference-manual/algorithms/periodic-boundary-conditi ons:pbc' on page 345 undefined on input line 39196. LaTeX Warning: Hyper reference `reference-manual/references:refpallpairinteract ions' on page 345 undefined on input line 39240. LaTeX Warning: Reference `reference-manual/references:refpallpairinteractions' on page 345 undefined on input line 39240. [345]<> [346 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.18 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.39387 ] pdfTeX warning (ext4): destination with the same identifier (name{equation.5.18 }) has been already used, duplicate ignored \relax l.39398 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.18 }) has been already used, duplicate ignored \relax l.39398 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.18 }) has been already used, duplicate ignored \relax l.39398 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.18 }) has been already used, duplicate ignored \relax l.39398 \begin{equation} \label{equation:reference-manual/algorithms/molecula... LaTeX Warning: Reference `equation:reference-manual/algorithms/molecular-dynami cs:eqn2Ddisp' on page 347 undefined on input line 39409. LaTeX Warning: Hyper reference `reference-manual/algorithms/molecular-dynamics: fig-verletdrift' on page 347 undefined on input line 39457. LaTeX Warning: Reference `reference-manual/algorithms/molecular-dynamics:fig-ve rletdrift' on page 347 undefined on input line 39457. [347 <./verlet-drift.pdf>] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 348 und efined on input line 39472. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 348 undefined on input line 39472. LaTeX Warning: Hyper reference `reference-manual/functions/nonbonded-interactio ns:modnbint' on page 348 undefined on input line 39487. LaTeX Warning: Reference `reference-manual/functions/nonbonded-interactions:mod nbint' on page 348 undefined on input line 39487. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 348 und efined on input line 39510. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 348 undefined on input line 39510. LaTeX Warning: Reference `equation:reference-manual/algorithms/molecular-dynami cs:eqnverletanalytical' on page 348 undefined on input line 39512. LaTeX Warning: Reference `equation:reference-manual/algorithms/periodic-boundar y-conditions:eqnboxrot' on page 348 undefined on input line 39532. LaTeX Warning: Reference `equation:reference-manual/algorithms/periodic-boundar y-conditions:eqnsimplerc' on page 348 undefined on input line 39533. LaTeX Warning: Reference `equation:reference-manual/algorithms/periodic-boundar y-conditions:eqnboxrot' on page 348 undefined on input line 39546. [348] LaTeX Warning: Hyper reference `reference-manual/algorithms/molecular-dynamics: fig-grid' on page 349 undefined on input line 39562. LaTeX Warning: Reference `reference-manual/algorithms/molecular-dynamics:fig-gr id' on page 349 undefined on input line 39562. LaTeX Warning: Hyper reference `reference-manual/algorithms/molecular-dynamics: fig-grid' on page 349 undefined on input line 39570. LaTeX Warning: Reference `reference-manual/algorithms/molecular-dynamics:fig-gr id' on page 349 undefined on input line 39570. LaTeX Warning: Hyper reference `reference-manual/algorithms/group-concept:group concept' on page 349 undefined on input line 39603. LaTeX Warning: Reference `reference-manual/algorithms/group-concept:groupconcep t' on page 349 undefined on input line 39603. [349 <./nstric.pdf>] LaTeX Warning: Hyper reference `reference-manual/functions/long-range-vdw:viria l' on page 350 undefined on input line 39668. LaTeX Warning: Reference `reference-manual/functions/long-range-vdw:virial' on page 350 undefined on input line 39668. LaTeX Warning: Hyper reference `reference-manual/references:refhockney74' on pa ge 350 undefined on input line 39685. LaTeX Warning: Reference `reference-manual/references:refhockney74' on page 350 undefined on input line 39685. LaTeX Warning: Hyper reference `reference-manual/algorithms/molecular-dynamics: vverlet' on page 350 undefined on input line 39689. LaTeX Warning: Reference `reference-manual/algorithms/molecular-dynamics:vverle t' on page 350 undefined on input line 39689. LaTeX Warning: Hyper reference `reference-manual/algorithms/molecular-dynamics: fig-leapfrog' on page 350 undefined on input line 39701. LaTeX Warning: Reference `reference-manual/algorithms/molecular-dynamics:fig-le apfrog' on page 350 undefined on input line 39701. LaTeX Warning: Hyper reference `reference-manual/references:refverlet67' on pag e 350 undefined on input line 39702. LaTeX Warning: Reference `reference-manual/references:refverlet67' on page 350 undefined on input line 39702. LaTeX Warning: Hyper reference `reference-manual/references:refberendsen86b' on page 350 undefined on input line 39709. LaTeX Warning: Reference `reference-manual/references:refberendsen86b' on page 350 undefined on input line 39709. [350 <./leapfrog.pdf>] LaTeX Warning: Hyper reference `reference-manual/references:refswope82' on page 351 undefined on input line 39722. LaTeX Warning: Reference `reference-manual/references:refswope82' on page 351 u ndefined on input line 39722. [351 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.31 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.39792 \end{equation} ] LaTeX Warning: Reference `equation:reference-manual/algorithms/molecular-dynami cs:eqNVETrotter' on page 352 undefined on input line 39817. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 352 undefined on input line 39868. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 352 undefi ned on input line 39868. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-integrator-md- vv-avek' on page 352 undefined on input line 39869. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-integrator-md-vv-ave k' on page 352 undefined on input line 39869. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-integrator-md' on page 352 undefined on input line 39880. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-integrator-md' on pa ge 352 undefined on input line 39880. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-integrator-md- vv-avek' on page 352 undefined on input line 39880. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-integrator-md-vv-ave k' on page 352 undefined on input line 39880. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-integrator-md- vv' on page 352 undefined on input line 39883. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-integrator-md-vv' on page 352 undefined on input line 39883. [352 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.33 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.39894 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.34 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.39894 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.36 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.39894 ] LaTeX Warning: Hyper reference `reference-manual/references:reftuckerman92' on page 353 undefined on input line 39926. LaTeX Warning: Reference `reference-manual/references:reftuckerman92' on page 3 53 undefined on input line 39926. LaTeX Warning: Hyper reference `reference-manual/special/remove-fast-dgf:rmfast ' on page 353 undefined on input line 39955. LaTeX Warning: Reference `reference-manual/special/remove-fast-dgf:rmfast' on p age 353 undefined on input line 39955. [353] LaTeX Warning: Hyper reference `reference-manual/references:refberendsen84' on page 354 undefined on input line 39967. LaTeX Warning: Reference `reference-manual/references:refberendsen84' on page 3 54 undefined on input line 39967. LaTeX Warning: Hyper reference `reference-manual/references:refandersen80' on p age 354 undefined on input line 39968. LaTeX Warning: Reference `reference-manual/references:refandersen80' on page 35 4 undefined on input line 39968. LaTeX Warning: Hyper reference `reference-manual/references:refnose84' on page 354 undefined on input line 39969. LaTeX Warning: Reference `reference-manual/references:refnose84' on page 354 un defined on input line 39969. LaTeX Warning: Hyper reference `reference-manual/references:refhoover85' on pag e 354 undefined on input line 39969. LaTeX Warning: Reference `reference-manual/references:refhoover85' on page 354 undefined on input line 39969. LaTeX Warning: Hyper reference `reference-manual/references:refbussi2007a' on p age 354 undefined on input line 39970. LaTeX Warning: Reference `reference-manual/references:refbussi2007a' on page 35 4 undefined on input line 39970. LaTeX Warning: Hyper reference `reference-manual/references:refberendsen91' on page 354 undefined on input line 40009. LaTeX Warning: Reference `reference-manual/references:refberendsen91' on page 3 54 undefined on input line 40009. LaTeX Warning: Hyper reference `reference-manual/references:refbussi2007a' on p age 354 undefined on input line 40033. LaTeX Warning: Reference `reference-manual/references:refbussi2007a' on page 35 4 undefined on input line 40033. LaTeX Warning: Reference `equation:reference-manual/algorithms/molecular-dynami cs:eqnTcoupling' on page 354 undefined on input line 40049. [354] LaTeX Warning: Hyper reference `reference-manual/references:refbussi2007a' on p age 355 undefined on input line 40081. LaTeX Warning: Reference `reference-manual/references:refbussi2007a' on page 35 5 undefined on input line 40081. LaTeX Warning: Hyper reference `reference-manual/references:refandersen80' on p age 355 undefined on input line 40102. LaTeX Warning: Reference `reference-manual/references:refandersen80' on page 35 5 undefined on input line 40102. LaTeX Warning: Hyper reference `reference-manual/references:refbasconi2013' on page 355 undefined on input line 40126. LaTeX Warning: Reference `reference-manual/references:refbasconi2013' on page 3 55 undefined on input line 40126. LaTeX Warning: Hyper reference `reference-manual/references:refnose84' on page 355 undefined on input line 40140. LaTeX Warning: Reference `reference-manual/references:refnose84' on page 355 un defined on input line 40140. LaTeX Warning: Hyper reference `reference-manual/references:refhoover85' on pag e 355 undefined on input line 40141. LaTeX Warning: Reference `reference-manual/references:refhoover85' on page 355 undefined on input line 40141. LaTeX Warning: Hyper reference `reference-manual/algorithms/molecular-dynamics: gmx-md-scheme' on page 355 undefined on input line 40152. LaTeX Warning: Reference `reference-manual/algorithms/molecular-dynamics:gmx-md -scheme' on page 355 undefined on input line 40152. LaTeX Warning: Hyper reference `reference-manual/definitions:defunits' on page 355 undefined on input line 40166. LaTeX Warning: Reference `reference-manual/definitions:defunits' on page 355 un defined on input line 40166. [355] LaTeX Warning: Hyper reference `reference-manual/references:refcooke2008' on pa ge 356 undefined on input line 40225. LaTeX Warning: Reference `reference-manual/references:refcooke2008' on page 356 undefined on input line 40225. LaTeX Warning: Hyper reference `reference-manual/references:refmartyna1992' on page 356 undefined on input line 40228. LaTeX Warning: Reference `reference-manual/references:refmartyna1992' on page 3 56 undefined on input line 40228. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 356 undefined on input line 40247. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 356 undefi ned on input line 40247. LaTeX Warning: Hyper reference `reference-manual/file-formats:edr' on page 356 undefined on input line 40248. LaTeX Warning: Reference `reference-manual/file-formats:edr' on page 356 undefi ned on input line 40248. [356 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.46 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40259 ] LaTeX Warning: Hyper reference `reference-manual/references:refmartyna1996' on page 357 undefined on input line 40264. LaTeX Warning: Reference `reference-manual/references:refmartyna1996' on page 3 57 undefined on input line 40264. LaTeX Warning: Reference `equation:reference-manual/algorithms/molecular-dynami cs:eqhalfstepNHCintegrator' on page 357 undefined on input line 40302. LaTeX Warning: Hyper reference `reference-manual/references:refholian95' on pag e 357 undefined on input line 40311. LaTeX Warning: Reference `reference-manual/references:refholian95' on page 357 undefined on input line 40311. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 357 undefined on input line 40326. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 357 undefi ned on input line 40326. LaTeX Warning: Hyper reference `reference-manual/references:refeastwood2010' on page 357 undefined on input line 40331. LaTeX Warning: Reference `reference-manual/references:refeastwood2010' on page 357 undefined on input line 40331. LaTeX Warning: Hyper reference `reference-manual/references:refeastwood2010' on page 357 undefined on input line 40345. LaTeX Warning: Reference `reference-manual/references:refeastwood2010' on page 357 undefined on input line 40345. [357 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.48 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40346 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.48 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40346 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.48 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40346 ] LaTeX Warning: Hyper reference `reference-manual/references:refberendsen84' on page 358 undefined on input line 40353. LaTeX Warning: Reference `reference-manual/references:refberendsen84' on page 3 58 undefined on input line 40353. LaTeX Warning: Hyper reference `reference-manual/references:refparrinello81' on page 358 undefined on input line 40356. LaTeX Warning: Reference `reference-manual/references:refparrinello81' on page 358 undefined on input line 40356. LaTeX Warning: Hyper reference `reference-manual/references:refnose83' on page 358 undefined on input line 40356. LaTeX Warning: Reference `reference-manual/references:refnose83' on page 358 un defined on input line 40356. LaTeX Warning: Hyper reference `reference-manual/references:refmartyna1996' on page 358 undefined on input line 40358. LaTeX Warning: Reference `reference-manual/references:refmartyna1996' on page 3 58 undefined on input line 40358. pdfTeX warning (ext4): destination with the same identifier (name{equation.5.48 }) has been already used, duplicate ignored \relax l.40372 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.48 }) has been already used, duplicate ignored \relax l.40372 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.48 }) has been already used, duplicate ignored \relax l.40372 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.48 }) has been already used, duplicate ignored \relax l.40372 \begin{equation} \label{equation:reference-manual/algorithms/molecula... LaTeX Warning: Hyper reference `reference-manual/definitions:defunits' on page 358 undefined on input line 40390. LaTeX Warning: Reference `reference-manual/definitions:defunits' on page 358 un defined on input line 40390. LaTeX Warning: Reference `equation:reference-manual/algorithms/periodic-boundar y-conditions:eqnboxrot' on page 358 undefined on input line 40393. LaTeX Warning: Reference `equation:reference-manual/algorithms/molecular-dynami cs:eqnXi' on page 358 undefined on input line 40418. [358] LaTeX Warning: Hyper reference `reference-manual/definitions:defunits' on page 359 undefined on input line 40478. LaTeX Warning: Reference `reference-manual/definitions:defunits' on page 359 un defined on input line 40478. LaTeX Warning: Hyper reference `reference-manual/references:refbernetti2020' on page 359 undefined on input line 40502. LaTeX Warning: Reference `reference-manual/references:refbernetti2020' on page 359 undefined on input line 40502. LaTeX Warning: Hyper reference `reference-manual/references:refparrinello81' on page 359 undefined on input line 40509. LaTeX Warning: Reference `reference-manual/references:refparrinello81' on page 359 undefined on input line 40509. LaTeX Warning: Hyper reference `reference-manual/references:refnose83' on page 359 undefined on input line 40510. LaTeX Warning: Reference `reference-manual/references:refnose83' on page 359 un defined on input line 40510. [359] LaTeX Warning: Hyper reference `reference-manual/references:refliu2015' on page 360 undefined on input line 40565. LaTeX Warning: Reference `reference-manual/references:refliu2015' on page 360 u ndefined on input line 40565. LaTeX Warning: Reference `equation:reference-manual/algorithms/periodic-boundar y-conditions:eqnboxrot' on page 360 undefined on input line 40571. [360] LaTeX Warning: Hyper reference `reference-manual/references:refmartyna1996' on page 361 undefined on input line 40662. LaTeX Warning: Reference `reference-manual/references:refmartyna1996' on page 3 61 undefined on input line 40662. LaTeX Warning: Hyper reference `reference-manual/references:reftuckerman2006' o n page 361 undefined on input line 40663. LaTeX Warning: Reference `reference-manual/references:reftuckerman2006' on page 361 undefined on input line 40663. LaTeX Warning: Hyper reference `reference-manual/references:reftuckerman2006' o n page 361 undefined on input line 40669. LaTeX Warning: Reference `reference-manual/references:reftuckerman2006' on page 361 undefined on input line 40669. LaTeX Warning: Hyper reference `reference-manual/references:reftuckerman2006' o n page 361 undefined on input line 40689. LaTeX Warning: Reference `reference-manual/references:reftuckerman2006' on page 361 undefined on input line 40689. [361 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.63 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40728 \end{equation} pdfTeX warning (ext4): destination with the same identifier (name{equation.5.65 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40728 \end{equation} ] LaTeX Warning: Hyper reference `reference-manual/references:refmartyna1996' on page 362 undefined on input line 40748. LaTeX Warning: Reference `reference-manual/references:refmartyna1996' on page 3 62 undefined on input line 40748. [362 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.66 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40762 \end{equation} pdfTeX warning (ext4): destination with the same identifier (name{equation.5.66 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40762 \end{equation} pdfTeX warning (ext4): destination with the same identifier (name{equation.5.66 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40762 \end{equation} ] LaTeX Warning: Hyper reference `reference-manual/references:refyu2010' on page 363 undefined on input line 40814. LaTeX Warning: Reference `reference-manual/references:refyu2010' on page 363 un defined on input line 40814. LaTeX Warning: Hyper reference `reference-manual/references:refmartyna1996' on page 363 undefined on input line 40830. LaTeX Warning: Reference `reference-manual/references:refmartyna1996' on page 3 63 undefined on input line 40830. [363 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.69 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40848 \end{equation} pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40848 \end{equation} ] pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40851 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40851 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40851 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40851 \begin{equation} \label{equation:reference-manual/algorithms/molecula... LaTeX Warning: Reference `equation:reference-manual/algorithms/molecular-dynami cs:eqnlambda' on page 364 undefined on input line 40888. LaTeX Warning: Reference `equation:reference-manual/algorithms/molecular-dynami cs:eqnmu' on page 364 undefined on input line 40888. LaTeX Warning: Hyper reference `reference-manual/algorithms/molecular-dynamics: gmx-md-update' on page 364 undefined on input line 40923. LaTeX Warning: Reference `reference-manual/algorithms/molecular-dynamics:gmx-md -update' on page 364 undefined on input line 40923. LaTeX Warning: Hyper reference `reference-manual/algorithms/group-concept:group concept' on page 364 undefined on input line 40931. LaTeX Warning: Reference `reference-manual/algorithms/group-concept:groupconcep t' on page 364 undefined on input line 40931. pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40935 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40935 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40935 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40935 \begin{equation} \label{equation:reference-manual/algorithms/molecula... [364 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40976 ] LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 365 undefined on input line 40981. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 365 undefi ned on input line 40981. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 365 und efined on input line 40981. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 365 undefined on input line 40981. LaTeX Warning: Hyper reference `reference-manual/references:refdick58' on page 365 undefined on input line 40990. LaTeX Warning: Reference `reference-manual/references:refdick58' on page 365 un defined on input line 40990. LaTeX Warning: Hyper reference `reference-manual/references:refjordan95' on pag e 365 undefined on input line 40995. LaTeX Warning: Reference `reference-manual/references:refjordan95' on page 365 undefined on input line 40995. LaTeX Warning: Hyper reference `reference-manual/references:refmaaren2001a' on page 365 undefined on input line 40995. LaTeX Warning: Reference `reference-manual/references:refmaaren2001a' on page 3 65 undefined on input line 40995. LaTeX Warning: Hyper reference `reference-manual/references:refryckaert77' on p age 365 undefined on input line 41057. LaTeX Warning: Reference `reference-manual/references:refryckaert77' on page 36 5 undefined on input line 41057. [365] LaTeX Warning: Hyper reference `reference-manual/algorithms/constraint-algorith ms:settle' on page 366 undefined on input line 41098. LaTeX Warning: Reference `reference-manual/algorithms/constraint-algorithms:set tle' on page 366 undefined on input line 41098. LaTeX Warning: Hyper reference `reference-manual/references:refmiyamoto92' on p age 366 undefined on input line 41106. LaTeX Warning: Reference `reference-manual/references:refmiyamoto92' on page 36 6 undefined on input line 41106. LaTeX Warning: Hyper reference `reference-manual/topologies/constraint-algorith m-section:constraintalg' on page 366 undefined on input line 41107. LaTeX Warning: Reference `reference-manual/topologies/constraint-algorithm-sect ion:constraintalg' on page 366 undefined on input line 41107. LaTeX Warning: Hyper reference `reference-manual/references:refandersen1983a' o n page 366 undefined on input line 41124. LaTeX Warning: Reference `reference-manual/references:refandersen1983a' on page 366 undefined on input line 41124. LaTeX Warning: Hyper reference `reference-manual/references:refhess97' on page 366 undefined on input line 41134. LaTeX Warning: Reference `reference-manual/references:refhess97' on page 366 un defined on input line 41134. LaTeX Warning: Hyper reference `reference-manual/algorithms/parallelization-dom ain-decomp:plincs' on page 366 undefined on input line 41142. LaTeX Warning: Reference `reference-manual/algorithms/parallelization-domain-de comp:plincs' on page 366 undefined on input line 41142. [366] Package amsmath Warning: Foreign command \over; (amsmath) \frac or \genfrac should be used instead (amsmath) on input line 41152. LaTeX Warning: Hyper reference `reference-manual/algorithms/constraint-algorith ms:fig-lincs' on page 367 undefined on input line 41165. LaTeX Warning: Reference `reference-manual/algorithms/constraint-algorithms:fig -lincs' on page 367 undefined on input line 41165. LaTeX Warning: Hyper reference `reference-manual/references:refhess97' on page 367 undefined on input line 41170. LaTeX Warning: Reference `reference-manual/references:refhess97' on page 367 un defined on input line 41170. LaTeX Warning: Reference `equation:reference-manual/algorithms/constraint-algor ithms:eqnc1' on page 367 undefined on input line 41208. LaTeX Warning: Reference `equation:reference-manual/algorithms/constraint-algor ithms:eqnc2' on page 367 undefined on input line 41209. LaTeX Warning: Hyper reference `reference-manual/references:refhess97' on page 367 undefined on input line 41209. LaTeX Warning: Reference `reference-manual/references:refhess97' on page 367 un defined on input line 41209. [367 <./lincs.pdf>] LaTeX Warning: Reference `equation:reference-manual/algorithms/constraint-algor ithms:eqnm3' on page 368 undefined on input line 41279. LaTeX Warning: Hyper reference `reference-manual/references:refhess2008a' on pa ge 368 undefined on input line 41300. LaTeX Warning: Reference `reference-manual/references:refhess2008a' on page 368 undefined on input line 41300. LaTeX Warning: Reference `equation:reference-manual/algorithms/constraint-algor ithms:eqnm3' on page 368 undefined on input line 41307. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 368 undefined on input line 41309. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 368 undefi ned on input line 41309. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 368 undefined on input line 41315. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 368 undefi ned on input line 41315. [368] LaTeX Warning: Hyper reference `reference-manual/references:refgoga2012' on pag e 369 undefined on input line 41380. LaTeX Warning: Reference `reference-manual/references:refgoga2012' on page 369 undefined on input line 41380. LaTeX Warning: Reference `equation:reference-manual/algorithms/stochastic-dynam ics:eqnsd1xupd' on page 369 undefined on input line 41403. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-integrator-sd' on page 369 undefined on input line 41408. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-integrator-sd' on pa ge 369 undefined on input line 41408. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 369 und efined on input line 41409. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 369 undefined on input line 41409. [369] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-integrator-bd' on page 370 undefined on input line 41449. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-integrator-bd' on pa ge 370 undefined on input line 41449. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 370 und efined on input line 41450. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 370 undefined on input line 41450. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 370 und efined on input line 41454. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 370 undefined on input line 41454. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-integrator' on page 370 undefined on input line 41472. LaTeX Warning: Reference `user-guide/mdp-options:mdp-integrator' on page 370 un defined on input line 41472. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 370 und efined on input line 41473. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 370 undefined on input line 41473. [370] LaTeX Warning: Hyper reference `reference-manual/references:refmiyamoto92' on p age 371 undefined on input line 41538. LaTeX Warning: Reference `reference-manual/references:refmiyamoto92' on page 37 1 undefined on input line 41538. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 371 undefined on input line 41540. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 371 undefi ned on input line 41540. LaTeX Warning: Hyper reference `reference-manual/references:refbyrd95a' on page 371 undefined on input line 41558. LaTeX Warning: Reference `reference-manual/references:refbyrd95a' on page 371 u ndefined on input line 41558. LaTeX Warning: Hyper reference `reference-manual/references:refzhu97a' on page 371 undefined on input line 41559. LaTeX Warning: Reference `reference-manual/references:refzhu97a' on page 371 un defined on input line 41559. LaTeX Warning: Hyper reference `reference-manual/references:reflevitt83' on pag e 371 undefined on input line 41576. LaTeX Warning: Reference `reference-manual/references:reflevitt83' on page 371 undefined on input line 41576. LaTeX Warning: Hyper reference `reference-manual/references:refbbrooks83b' on p age 371 undefined on input line 41576. LaTeX Warning: Reference `reference-manual/references:refbbrooks83b' on page 37 1 undefined on input line 41576. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 371 und efined on input line 41618. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 371 undefined on input line 41618. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 371 und efined on input line 41619. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 371 undefined on input line 41619. LaTeX Warning: Hyper reference `onlinehelp/gmx-nmeig:gmx-nmeig' on page 371 und efined on input line 41622. LaTeX Warning: Reference `onlinehelp/gmx-nmeig:gmx-nmeig' on page 371 undefined on input line 41622. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 371 und efined on input line 41624. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 371 undefined on input line 41624. LaTeX Warning: Hyper reference `onlinehelp/gmx-nmeig:gmx-nmeig' on page 371 und efined on input line 41624. LaTeX Warning: Reference `onlinehelp/gmx-nmeig:gmx-nmeig' on page 371 undefined on input line 41624. LaTeX Warning: Hyper reference `onlinehelp/gmx-anaeig:gmx-anaeig' on page 371 u ndefined on input line 41625. LaTeX Warning: Reference `onlinehelp/gmx-anaeig:gmx-anaeig' on page 371 undefin ed on input line 41625. LaTeX Warning: Hyper reference `onlinehelp/gmx-nmens:gmx-nmens' on page 371 und efined on input line 41627. LaTeX Warning: Reference `onlinehelp/gmx-nmens:gmx-nmens' on page 371 undefined on input line 41627. LaTeX Warning: Hyper reference `reference-manual/analysis/covariance-analysis:c ovanal' on page 371 undefined on input line 41628. LaTeX Warning: Reference `reference-manual/analysis/covariance-analysis:covanal ' on page 371 undefined on input line 41628. LaTeX Warning: Hyper reference `reference-manual/references:refhayward95b' on p age 371 undefined on input line 41629. LaTeX Warning: Reference `reference-manual/references:refhayward95b' on page 37 1 undefined on input line 41629. [371] LaTeX Warning: Hyper reference `reference-manual/algorithms/free-energy-calcula tions:fig-free1' on page 372 undefined on input line 41648. LaTeX Warning: Reference `reference-manual/algorithms/free-energy-calculations: fig-free1' on page 372 undefined on input line 41648. LaTeX Warning: Hyper reference `reference-manual/algorithms/free-energy-calcula tions:fig-free2' on page 372 undefined on input line 41678. LaTeX Warning: Reference `reference-manual/algorithms/free-energy-calculations: fig-free2' on page 372 undefined on input line 41678. LaTeX Warning: Reference `equation:reference-manual/algorithms/free-energy-calc ulations:eqnddg' on page 372 undefined on input line 41679. [372 <./free1.pdf> <./free2.pdf pdfTeX warning: /usr/bin/pdflatex (file ./free2.pdf): PDF inclusion: multiple p dfs with page group included in a single page >] LaTeX Warning: Hyper reference `reference-manual/functions/free-energy-interact ions:feia' on page 373 undefined on input line 41707. LaTeX Warning: Reference `reference-manual/functions/free-energy-interactions:f eia' on page 373 undefined on input line 41707. [373] LaTeX Warning: Reference `equation:reference-manual/algorithms/free-energy-calc ulations:eqdelA' on page 374 undefined on input line 41786. LaTeX Warning: Reference `equation:reference-manual/algorithms/free-energy-calc ulations:eqdelG' on page 374 undefined on input line 41787. LaTeX Warning: Hyper reference `reference-manual/references:refbennett1976' on page 374 undefined on input line 41800. LaTeX Warning: Reference `reference-manual/references:refbennett1976' on page 3 74 undefined on input line 41800. LaTeX Warning: Hyper reference `onlinehelp/gmx-bar:gmx-bar' on page 374 undefin ed on input line 41801. LaTeX Warning: Reference `onlinehelp/gmx-bar:gmx-bar' on page 374 undefined on input line 41801. LaTeX Warning: Hyper reference `reference-manual/references:refshirts2008' on p age 374 undefined on input line 41802. LaTeX Warning: Reference `reference-manual/references:refshirts2008' on page 37 4 undefined on input line 41802. LaTeX Warning: Hyper reference `reference-manual/functions/free-energy-interact ions:feia' on page 374 undefined on input line 41808. LaTeX Warning: Reference `reference-manual/functions/free-energy-interactions:f eia' on page 374 undefined on input line 41808. LaTeX Warning: Hyper reference `reference-manual/references:refhukushima96a' on page 374 undefined on input line 41834. LaTeX Warning: Reference `reference-manual/references:refhukushima96a' on page 374 undefined on input line 41834. LaTeX Warning: Hyper reference `reference-manual/references:refsugita99' on pag e 374 undefined on input line 41835. LaTeX Warning: Reference `reference-manual/references:refsugita99' on page 374 undefined on input line 41835. LaTeX Warning: Hyper reference `reference-manual/references:refseibert2005a' on page 374 undefined on input line 41870. LaTeX Warning: Reference `reference-manual/references:refseibert2005a' on page 374 undefined on input line 41870. LaTeX Warning: Hyper reference `reference-manual/references:refokabe2001a' on p age 374 undefined on input line 41877. LaTeX Warning: Reference `reference-manual/references:refokabe2001a' on page 37 4 undefined on input line 41877. [374] LaTeX Warning: Hyper reference `reference-manual/references:refchodera2011' on page 375 undefined on input line 41910. LaTeX Warning: Reference `reference-manual/references:refchodera2011' on page 3 75 undefined on input line 41910. LaTeX Warning: Hyper reference `reference-manual/references:refchodera2011' on page 375 undefined on input line 41918. LaTeX Warning: Reference `reference-manual/references:refchodera2011' on page 3 75 undefined on input line 41918. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 375 undefined on input line 41930. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 375 undefi ned on input line 41930. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 375 und efined on input line 41931. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 375 undefined on input line 41931. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 375 und efined on input line 41934. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 375 undefined on input line 41934. LaTeX Warning: Hyper reference `reference-manual/analysis/covariance-analysis:c ovanal' on page 375 undefined on input line 41942. LaTeX Warning: Reference `reference-manual/analysis/covariance-analysis:covanal ' on page 375 undefined on input line 41942. LaTeX Warning: Hyper reference `reference-manual/references:refdegroot96a' on p age 375 undefined on input line 41951. LaTeX Warning: Reference `reference-manual/references:refdegroot96a' on page 37 5 undefined on input line 41951. LaTeX Warning: Hyper reference `reference-manual/references:refdegroot96b' on p age 375 undefined on input line 41951. LaTeX Warning: Reference `reference-manual/references:refdegroot96b' on page 37 5 undefined on input line 41951. LaTeX Warning: Hyper reference `reference-manual/references:reflange2006a' on p age 375 undefined on input line 41959. LaTeX Warning: Reference `reference-manual/references:reflange2006a' on page 37 5 undefined on input line 41959. LaTeX Warning: Hyper reference `onlinehelp/gmx-covar:gmx-covar' on page 375 und efined on input line 41964. LaTeX Warning: Reference `onlinehelp/gmx-covar:gmx-covar' on page 375 undefined on input line 41964. LaTeX Warning: Hyper reference `onlinehelp/gmx-nmeig:gmx-nmeig' on page 375 und efined on input line 41964. LaTeX Warning: Reference `onlinehelp/gmx-nmeig:gmx-nmeig' on page 375 undefined on input line 41964. LaTeX Warning: Hyper reference `onlinehelp/gmx-make_edi:gmx-make-edi' on page 3 75 undefined on input line 41965. LaTeX Warning: Reference `onlinehelp/gmx-make_edi:gmx-make-edi' on page 375 und efined on input line 41965. LaTeX Warning: Hyper reference `reference-manual/file-formats:edi' on page 375 undefined on input line 41967. LaTeX Warning: Reference `reference-manual/file-formats:edi' on page 375 undefi ned on input line 41967. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 375 und efined on input line 41967. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 375 undefined on input line 41967. LaTeX Warning: Hyper reference `reference-manual/references:reflyubartsev1992' on page 375 undefined on input line 41975. LaTeX Warning: Reference `reference-manual/references:reflyubartsev1992' on pag e 375 undefined on input line 41975. [375] LaTeX Warning: Hyper reference `reference-manual/references:refliem1991' on pag e 376 undefined on input line 42036. LaTeX Warning: Reference `reference-manual/references:refliem1991' on page 376 undefined on input line 42036. LaTeX Warning: Hyper reference `reference-manual/references:refshaw2006' on pag e 376 undefined on input line 42036. LaTeX Warning: Reference `reference-manual/references:refshaw2006' on page 376 undefined on input line 42036. LaTeX Warning: Hyper reference `reference-manual/references:refhess2008b' on pa ge 376 undefined on input line 42041. LaTeX Warning: Reference `reference-manual/references:refhess2008b' on page 376 undefined on input line 42041. LaTeX Warning: Hyper reference `reference-manual/algorithms/parallelization-dom ain-decomp:fig-ddcells' on page 376 undefined on input line 42066. LaTeX Warning: Reference `reference-manual/algorithms/parallelization-domain-de comp:fig-ddcells' on page 376 undefined on input line 42066. LaTeX Warning: Hyper reference `reference-manual/algorithms/parallelization-dom ain-decomp:fig-ddcells' on page 376 undefined on input line 42081. LaTeX Warning: Reference `reference-manual/algorithms/parallelization-domain-de comp:fig-ddcells' on page 376 undefined on input line 42081. LaTeX Warning: Hyper reference `reference-manual/references:refhess2008b' on pa ge 376 undefined on input line 42084. LaTeX Warning: Reference `reference-manual/references:refhess2008b' on page 376 undefined on input line 42084. LaTeX Warning: Hyper reference `reference-manual/algorithms/parallelization-dom ain-decomp:fig-ddtric' on page 376 undefined on input line 42120. LaTeX Warning: Reference `reference-manual/algorithms/parallelization-domain-de comp:fig-ddtric' on page 376 undefined on input line 42120. [376] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 377 und efined on input line 42136. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 377 undefined on input line 42136. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 377 und efined on input line 42153. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 377 undefined on input line 42153. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 377 und efined on input line 42180. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 377 undefined on input line 42180. [377 <./dd-cells.pdf> <./dd-tric.pdf pdfTeX warning: /usr/bin/pdflatex (file ./dd-tric.pdf): PDF inclusion: multiple pdfs with page group included in a single page >] LaTeX Warning: Hyper reference `reference-manual/references:refhess2008a' on pa ge 378 undefined on input line 42196. LaTeX Warning: Reference `reference-manual/references:refhess2008a' on page 378 undefined on input line 42196. LaTeX Warning: Hyper reference `reference-manual/references:refhess97' on page 378 undefined on input line 42197. LaTeX Warning: Reference `reference-manual/references:refhess97' on page 378 un defined on input line 42197. LaTeX Warning: Hyper reference `reference-manual/algorithms/constraint-algorith ms:id3' on page 378 undefined on input line 42197. LaTeX Warning: Reference `reference-manual/algorithms/constraint-algorithms:id3 ' on page 378 undefined on input line 42197. LaTeX Warning: Hyper reference `reference-manual/algorithms/parallelization-dom ain-decomp:fig-plincs' on page 378 undefined on input line 42198. LaTeX Warning: Reference `reference-manual/algorithms/parallelization-domain-de comp:fig-plincs' on page 378 undefined on input line 42198. [378 <./par-lincs2.pdf>] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 und efined on input line 42225. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 undefined on input line 42225. LaTeX Warning: Hyper reference `reference-manual/algorithms/parallelization-dom ain-decomp:table-ddranges' on page 379 undefined on input line 42229. LaTeX Warning: Reference `reference-manual/algorithms/parallelization-domain-de comp:table-ddranges' on page 379 undefined on input line 42229. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 379 undefined on input line 42318. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 379 undefi ned on input line 42318. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 und efined on input line 42318. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 undefined on input line 42318. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 und efined on input line 42318. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 undefined on input line 42318. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 und efined on input line 42318. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 undefined on input line 42318. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 und efined on input line 42318. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 undefined on input line 42318. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 379 undefined on input line 42318. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 379 undefi ned on input line 42318. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 und efined on input line 42318. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 undefined on input line 42318. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 und efined on input line 42318. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 undefined on input line 42318. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 und efined on input line 42318. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 undefined on input line 42318. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 und efined on input line 42318. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 undefined on input line 42318. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 und efined on input line 42323. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 undefined on input line 42323. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 und efined on input line 42346. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 undefined on input line 42346. LaTeX Warning: Hyper reference `reference-manual/functions/long-range-electrost atics:pme' on page 379 undefined on input line 42362. LaTeX Warning: Reference `reference-manual/functions/long-range-electrostatics: pme' on page 379 undefined on input line 42362. LaTeX Warning: Hyper reference `reference-manual/references:refhess2008b' on pa ge 379 undefined on input line 42366. LaTeX Warning: Reference `reference-manual/references:refhess2008b' on page 379 undefined on input line 42366. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 und efined on input line 42390. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 undefined on input line 42390. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 und efined on input line 42392. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 undefined on input line 42392. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 und efined on input line 42394. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 undefined on input line 42394. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 379 u ndefined on input line 42399. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 379 undefin ed on input line 42399. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 und efined on input line 42400. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 undefined on input line 42400. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 379 undefined on input line 42402. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 379 undefi ned on input line 42402. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 und efined on input line 42403. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 379 undefined on input line 42403. [379] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 380 und efined on input line 42418. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 380 undefined on input line 42418. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 380 und efined on input line 42425. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 380 undefined on input line 42425. LaTeX Warning: Hyper reference `reference-manual/algorithms/parallelization-dom ain-decomp:fig-ddflow' on page 380 undefined on input line 42432. LaTeX Warning: Reference `reference-manual/algorithms/parallelization-domain-de comp:fig-ddflow' on page 380 undefined on input line 42432. [380 <./mpmd-pme.pdf>] [381 <./flowchart.pdf>] LaTeX Warning: Hyper reference `reference-manual/functions/functions:ff' on pag e 382 undefined on input line 42455. LaTeX Warning: Reference `reference-manual/functions/functions:ff' on page 382 undefined on input line 42455. LaTeX Warning: Hyper reference `reference-manual/special/special:special' on pa ge 382 undefined on input line 42485. LaTeX Warning: Reference `reference-manual/special/special:special' on page 382 undefined on input line 42485. LaTeX Warning: Hyper reference `reference-manual/functions/nonbonded-interactio ns:fig-lj' on page 382 undefined on input line 42524. LaTeX Warning: Reference `reference-manual/functions/nonbonded-interactions:fig -lj' on page 382 undefined on input line 42524. [382] LaTeX Warning: Hyper reference `reference-manual/functions/nonbonded-interactio ns:fig-bham' on page 383 undefined on input line 42600. LaTeX Warning: Reference `reference-manual/functions/nonbonded-interactions:fig -bham' on page 383 undefined on input line 42600. [383 <./f-lj.pdf> <./f-bham.pdf pdfTeX warning: /usr/bin/pdflatex (file ./f-bham.pdf): PDF inclusion: multiple pdfs with page group included in a single page >] LaTeX Warning: Hyper reference `reference-manual/functions/nonbonded-interactio ns:fig-coul' on page 384 undefined on input line 42614. LaTeX Warning: Reference `reference-manual/functions/nonbonded-interactions:fig -coul' on page 384 undefined on input line 42614. LaTeX Warning: Hyper reference `reference-manual/definitions:defunits' on page 384 undefined on input line 42615. LaTeX Warning: Reference `reference-manual/definitions:defunits' on page 384 un defined on input line 42615. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 384 u ndefined on input line 42646. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 384 undefin ed on input line 42646. LaTeX Warning: Reference `equation:reference-manual/functions/nonbonded-interac tions:eqnvcrf' on page 384 undefined on input line 42666. LaTeX Warning: Hyper reference `reference-manual/functions/nonbonded-interactio ns:fig-coul' on page 384 undefined on input line 42684. LaTeX Warning: Reference `reference-manual/functions/nonbonded-interactions:fig -coul' on page 384 undefined on input line 42684. [384 <./vcrf.pdf>] LaTeX Warning: Reference `equation:reference-manual/functions/nonbonded-interac tions:eqnvcrf' on page 385 undefined on input line 42694. LaTeX Warning: Reference `equation:reference-manual/functions/nonbonded-interac tions:eqnfcrf' on page 385 undefined on input line 42694. LaTeX Warning: Reference `equation:reference-manual/functions/nonbonded-interac tions:eqnvcrf' on page 385 undefined on input line 42734. [385] LaTeX Warning: Hyper reference `reference-manual/references:refohmine1988' on p age 386 undefined on input line 42856. LaTeX Warning: Reference `reference-manual/references:refohmine1988' on page 38 6 undefined on input line 42856. LaTeX Warning: Hyper reference `reference-manual/references:refguenot1993' on p age 386 undefined on input line 42856. LaTeX Warning: Reference `reference-manual/references:refguenot1993' on page 38 6 undefined on input line 42856. LaTeX Warning: Hyper reference `reference-manual/references:refsteinbach1994' o n page 386 undefined on input line 42857. LaTeX Warning: Reference `reference-manual/references:refsteinbach1994' on page 386 undefined on input line 42857. LaTeX Warning: Hyper reference `reference-manual/references:refspoel2006a' on p age 386 undefined on input line 42860. LaTeX Warning: Reference `reference-manual/references:refspoel2006a' on page 38 6 undefined on input line 42860. [386] LaTeX Warning: Hyper reference `reference-manual/functions/long-range-electrost atics:lrelstat' on page 387 undefined on input line 42879. LaTeX Warning: Reference `reference-manual/functions/long-range-electrostatics: lrelstat' on page 387 undefined on input line 42879. LaTeX Warning: Hyper reference `reference-manual/functions/bonded-interactions: fig-bstretch1' on page 387 undefined on input line 42903. LaTeX Warning: Reference `reference-manual/functions/bonded-interactions:fig-bs tretch1' on page 387 undefined on input line 42903. LaTeX Warning: Hyper reference `reference-manual/references:refgromos96' on pag e 387 undefined on input line 42923. LaTeX Warning: Reference `reference-manual/references:refgromos96' on page 387 undefined on input line 42923. LaTeX Warning: Hyper reference `reference-manual/functions/bonded-interactions: bondpot' on page 387 undefined on input line 42936. LaTeX Warning: Reference `reference-manual/functions/bonded-interactions:bondpo t' on page 387 undefined on input line 42936. LaTeX Warning: Hyper reference `reference-manual/references:refbiomos' on page 387 undefined on input line 42942. LaTeX Warning: Reference `reference-manual/references:refbiomos' on page 387 un defined on input line 42942. [387 <./bstretch.pdf>] LaTeX Warning: Hyper reference `reference-manual/references:refmorse29' on page 388 undefined on input line 42954. LaTeX Warning: Reference `reference-manual/references:refmorse29' on page 388 u ndefined on input line 42954. LaTeX Warning: Hyper reference `reference-manual/functions/bonded-interactions: fig-morse' on page 388 undefined on input line 42962. LaTeX Warning: Reference `reference-manual/functions/bonded-interactions:fig-mo rse' on page 388 undefined on input line 42962. LaTeX Warning: Reference `equation:reference-manual/functions/bonded-interactio ns:eqnbetaij' on page 388 undefined on input line 42994. LaTeX Warning: Reference `equation:reference-manual/functions/bonded-interactio ns:eqnexpminx' on page 388 undefined on input line 42994. LaTeX Warning: Hyper reference `reference-manual/references:refberendsen81' on page 388 undefined on input line 43024. LaTeX Warning: Reference `reference-manual/references:refberendsen81' on page 3 88 undefined on input line 43024. LaTeX Warning: Hyper reference `reference-manual/references:refferguson95' on p age 388 undefined on input line 43026. LaTeX Warning: Reference `reference-manual/references:refferguson95' on page 38 8 undefined on input line 43026. [388 <./f-morse.pdf>] LaTeX Warning: Hyper reference `reference-manual/references:refwarner72' on pag e 389 undefined on input line 43042. LaTeX Warning: Reference `reference-manual/references:refwarner72' on page 389 undefined on input line 43042. LaTeX Warning: Hyper reference `reference-manual/functions/bonded-interactions: fig-bstretch1' on page 389 undefined on input line 43064. LaTeX Warning: Reference `reference-manual/functions/bonded-interactions:fig-bs tretch1' on page 389 undefined on input line 43064. LaTeX Warning: Hyper reference `reference-manual/functions/bonded-interactions: fig-angle' on page 389 undefined on input line 43094. LaTeX Warning: Reference `reference-manual/functions/bonded-interactions:fig-an gle' on page 389 undefined on input line 43094. [389 <./angle.pdf>] LaTeX Warning: Hyper reference `reference-manual/functions/bonded-interactions: harmonicangle' on page 390 undefined on input line 43116. LaTeX Warning: Reference `reference-manual/functions/bonded-interactions:harmon icangle' on page 390 undefined on input line 43116. LaTeX Warning: Hyper reference `reference-manual/references:refmonicagoga2013' on page 390 undefined on input line 43131. LaTeX Warning: Reference `reference-manual/references:refmonicagoga2013' on pag e 390 undefined on input line 43131. LaTeX Warning: Reference `equation:reference-manual/functions/bonded-interactio ns:eqnG96angle' on page 390 undefined on input line 43139. LaTeX Warning: Hyper reference `reference-manual/functions/bonded-interactions: fig-reb' on page 390 undefined on input line 43145. LaTeX Warning: Reference `reference-manual/functions/bonded-interactions:fig-re b' on page 390 undefined on input line 43145. LaTeX Warning: Reference `equation:reference-manual/functions/bonded-interactio ns:eqnReB' on page 390 undefined on input line 43146. LaTeX Warning: Reference `equation:reference-manual/functions/bonded-interactio ns:eqnG96angle' on page 390 undefined on input line 43146. LaTeX Warning: Hyper reference `reference-manual/functions/bonded-interactions: fig-reb' on page 390 undefined on input line 43183. LaTeX Warning: Reference `reference-manual/functions/bonded-interactions:fig-re b' on page 390 undefined on input line 43183. [390 <./fig-02.pdf>] LaTeX Warning: Hyper reference `reference-manual/references:refbbrooks83' on pa ge 391 undefined on input line 43196. LaTeX Warning: Reference `reference-manual/references:refbbrooks83' on page 391 undefined on input line 43196. LaTeX Warning: Hyper reference `reference-manual/functions/bonded-interactions: harmonicbond' on page 391 undefined on input line 43201. LaTeX Warning: Reference `reference-manual/functions/bonded-interactions:harmon icbond' on page 391 undefined on input line 43201. LaTeX Warning: Hyper reference `reference-manual/functions/bonded-interactions: harmonicangle' on page 391 undefined on input line 43202. LaTeX Warning: Reference `reference-manual/functions/bonded-interactions:harmon icangle' on page 391 undefined on input line 43202. LaTeX Warning: Hyper reference `reference-manual/references:refspoel2020' on pa ge 391 undefined on input line 43209. LaTeX Warning: Reference `reference-manual/references:refspoel2020' on page 391 undefined on input line 43209. LaTeX Warning: Hyper reference `reference-manual/references:refspoel2020' on pa ge 391 undefined on input line 43230. LaTeX Warning: Reference `reference-manual/references:refspoel2020' on page 391 undefined on input line 43230. LaTeX Warning: Hyper reference `reference-manual/references:reflawrence2003b' o n page 391 undefined on input line 43238. LaTeX Warning: Reference `reference-manual/references:reflawrence2003b' on page 391 undefined on input line 43238. LaTeX Warning: Hyper reference `reference-manual/references:reflawrence2003b' o n page 391 undefined on input line 43262. LaTeX Warning: Reference `reference-manual/references:reflawrence2003b' on page 391 undefined on input line 43262. LaTeX Warning: Reference `equation:reference-manual/functions/bonded-interactio ns:eqncrossbb' on page 391 undefined on input line 43269. [391] LaTeX Warning: Hyper reference `reference-manual/functions/bonded-interactions: fig-imp' on page 392 undefined on input line 43307. LaTeX Warning: Reference `reference-manual/functions/bonded-interactions:fig-im p' on page 392 undefined on input line 43307. LaTeX Warning: Hyper reference `reference-manual/functions/bonded-interactions: fig-imps' on page 392 undefined on input line 43338. LaTeX Warning: Reference `reference-manual/functions/bonded-interactions:fig-im ps' on page 392 undefined on input line 43338. [392 <./ring-imp.pdf> <./subst-im.pdf pdfTeX warning: /usr/bin/pdflatex (file ./subst-im.pdf): PDF inclusion: multipl e pdfs with page group included in a single page > <./tetra-im.pdf pdfTeX warning: /usr/bin/pdflatex (file ./tetra-im.pdf): PDF inclusion: multipl e pdfs with page group included in a single page >] LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 393 undefined on input line 43379. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 393 undef ined on input line 43379. [393 <./f-imps.pdf> <./f-dih.pdf>] LaTeX Warning: Hyper reference `reference-manual/functions/bonded-interactions: fig-rbdih' on page 394 undefined on input line 43412. LaTeX Warning: Reference `reference-manual/functions/bonded-interactions:fig-rb dih' on page 394 undefined on input line 43412. LaTeX Warning: Hyper reference `reference-manual/functions/bonded-interactions: tab-crb' on page 394 undefined on input line 43438. LaTeX Warning: Reference `reference-manual/functions/bonded-interactions:tab-cr b' on page 394 undefined on input line 43438. [394 <./f-rbs.pdf>] LaTeX Warning: Hyper reference `reference-manual/references:refjorgensen1996' o n page 395 undefined on input line 43550. LaTeX Warning: Reference `reference-manual/references:refjorgensen1996' on page 395 undefined on input line 43550. LaTeX Warning: Hyper reference `reference-manual/references:refrobertson2015a' on page 395 undefined on input line 43550. LaTeX Warning: Reference `reference-manual/references:refrobertson2015a' on pag e 395 undefined on input line 43550. LaTeX Warning: Hyper reference `reference-manual/functions/bonded-interactions: reb' on page 395 undefined on input line 43572. LaTeX Warning: Reference `reference-manual/functions/bonded-interactions:reb' o n page 395 undefined on input line 43572. LaTeX Warning: Hyper reference `reference-manual/functions/bonded-interactions: reb' on page 395 undefined on input line 43587. LaTeX Warning: Reference `reference-manual/functions/bonded-interactions:reb' o n page 395 undefined on input line 43587. LaTeX Warning: Hyper reference `reference-manual/functions/bonded-interactions: reb' on page 395 undefined on input line 43598. LaTeX Warning: Reference `reference-manual/functions/bonded-interactions:reb' o n page 395 undefined on input line 43598. [395] LaTeX Warning: Hyper reference `reference-manual/references:refbulacugiessen200 5' on page 396 undefined on input line 43612. LaTeX Warning: Reference `reference-manual/references:refbulacugiessen2005' on page 396 undefined on input line 43612. LaTeX Warning: Hyper reference `reference-manual/references:refmonicagoga2013' on page 396 undefined on input line 43613. LaTeX Warning: Reference `reference-manual/references:refmonicagoga2013' on pag e 396 undefined on input line 43613. LaTeX Warning: Hyper reference `reference-manual/references:refscottscheragator 1966' on page 396 undefined on input line 43626. LaTeX Warning: Reference `reference-manual/references:refscottscheragator1966' on page 396 undefined on input line 43626. LaTeX Warning: Hyper reference `reference-manual/references:refpaulingbond' on page 396 undefined on input line 43627. LaTeX Warning: Reference `reference-manual/references:refpaulingbond' on page 3 96 undefined on input line 43627. LaTeX Warning: Hyper reference `reference-manual/functions/bonded-interactions: fig-cbt' on page 396 undefined on input line 43647. LaTeX Warning: Reference `reference-manual/functions/bonded-interactions:fig-cb t' on page 396 undefined on input line 43647. LaTeX Warning: Reference `equation:reference-manual/functions/bonded-interactio ns:eqnCBT' on page 396 undefined on input line 43662. LaTeX Warning: Reference `equation:reference-manual/functions/bonded-interactio ns:eqnCBT' on page 396 undefined on input line 43662. [396 <./fig-04.pdf>] LaTeX Warning: Hyper reference `reference-manual/special/tabulated-interaction- functions:cubicspline' on page 397 undefined on input line 43730. LaTeX Warning: Reference `reference-manual/special/tabulated-interaction-functi ons:cubicspline' on page 397 undefined on input line 43730. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:tab-topfile2' on page 397 undefined on input line 43734. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:tab -topfile2' on page 397 undefined on input line 43734. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 397 und efined on input line 43735. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 397 undefined on input line 43735. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:tab-topfile2' on page 397 undefined on input line 43741. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:tab -topfile2' on page 397 undefined on input line 43741. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:tab-topfile2' on page 397 undefined on input line 43746. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:tab -topfile2' on page 397 undefined on input line 43746. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 397 und efined on input line 43748. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 397 undefined on input line 43748. [397] LaTeX Warning: Hyper reference `reference-manual/functions/restraints:fig-posit ionrestraint' on page 398 undefined on input line 43796. LaTeX Warning: Reference `reference-manual/functions/restraints:fig-positionres traint' on page 398 undefined on input line 43796. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 398 undefined on input line 43824. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 398 undef ined on input line 43824. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-refcoord-scali ng-all' on page 398 undefined on input line 43833. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-refcoord-scaling-all ' on page 398 undefined on input line 43833. LaTeX Warning: Hyper reference `reference-manual/functions/restraints:fig-fbpos res' on page 398 undefined on input line 43846. LaTeX Warning: Reference `reference-manual/functions/restraints:fig-fbposres' o n page 398 undefined on input line 43846. [398 <./f-pr.pdf>] LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 399 undefined on input line 43887. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 399 undefi ned on input line 43887. LaTeX Warning: Hyper reference `reference-manual/functions/restraints:fig-fbpos res' on page 399 undefined on input line 43924. LaTeX Warning: Reference `reference-manual/functions/restraints:fig-fbposres' o n page 399 undefined on input line 43924. [399 <./fbposres.pdf>] LaTeX Warning: Hyper reference `reference-manual/functions/bonded-interactions: imp' on page 400 undefined on input line 43965. LaTeX Warning: Reference `reference-manual/functions/bonded-interactions:imp' o n page 400 undefined on input line 43965. LaTeX Warning: Hyper reference `reference-manual/topologies/molecule-definition :excl' on page 400 undefined on input line 44000. LaTeX Warning: Reference `reference-manual/topologies/molecule-definition:excl' on page 400 undefined on input line 44000. LaTeX Warning: Hyper reference `reference-manual/functions/restraints:fig-dist' on page 400 undefined on input line 44020. LaTeX Warning: Reference `reference-manual/functions/restraints:fig-dist' on pa ge 400 undefined on input line 44020. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:topfile' on page 400 undefined on input line 44057. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:top file' on page 400 undefined on input line 44057. [400] LaTeX Warning: Hyper reference `reference-manual/references:reftorda89' on page 401 undefined on input line 44069. LaTeX Warning: Reference `reference-manual/references:reftorda89' on page 401 u ndefined on input line 44069. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 401 und efined on input line 44108. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 401 undefined on input line 44108. [401 <./f-dr.pdf>] LaTeX Warning: Reference `equation:reference-manual/functions/restraints:eqnrav ' on page 402 undefined on input line 44154. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 402 u ndefined on input line 44186. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 402 undefin ed on input line 44186. LaTeX Warning: Hyper reference `reference-manual/functions/restraints:distancer estraint' on page 402 undefined on input line 44222. LaTeX Warning: Reference `reference-manual/functions/restraints:distancerestrai nt' on page 402 undefined on input line 44222. LaTeX Warning: Reference `equation:reference-manual/functions/restraints:eqndis re' on page 402 undefined on input line 44233. LaTeX Warning: Hyper reference `onlinehelp/gmx-nmr:gmx-nmr' on page 402 undefin ed on input line 44239. LaTeX Warning: Reference `onlinehelp/gmx-nmr:gmx-nmr' on page 402 undefined on input line 44239. [402] LaTeX Warning: Hyper reference `reference-manual/references:refhess2003' on pag e 403 undefined on input line 44249. LaTeX Warning: Reference `reference-manual/references:refhess2003' on page 403 undefined on input line 44249. [403] LaTeX Warning: Reference `equation:reference-manual/functions/restraints:eqnDro t' on page 404 undefined on input line 44357. LaTeX Warning: Reference `equation:reference-manual/functions/restraints:eqnSms d' on page 404 undefined on input line 44375. [404] LaTeX Warning: Reference `equation:reference-manual/functions/restraints:eqnori entdef' on page 405 undefined on input line 44488. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 405 u ndefined on input line 44497. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 405 undefin ed on input line 44497. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 405 undefined on input line 44497. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 405 undefi ned on input line 44497. LaTeX Warning: Hyper reference `reference-manual/references:refhess2003' on pag e 405 undefined on input line 44498. LaTeX Warning: Reference `reference-manual/references:refhess2003' on page 405 undefined on input line 44498. LaTeX Warning: Hyper reference `onlinehelp/gmx-nmr:gmx-nmr' on page 405 undefin ed on input line 44500. LaTeX Warning: Reference `onlinehelp/gmx-nmr:gmx-nmr' on page 405 undefined on input line 44500. [405] LaTeX Warning: Hyper reference `reference-manual/references:refmaaren2001a' on page 406 undefined on input line 44533. LaTeX Warning: Reference `reference-manual/references:refmaaren2001a' on page 4 06 undefined on input line 44533. LaTeX Warning: Hyper reference `reference-manual/references:reflopes2013a' on p age 406 undefined on input line 44545. LaTeX Warning: Reference `reference-manual/references:reflopes2013a' on page 40 6 undefined on input line 44545. LaTeX Warning: Hyper reference `reference-manual/references:refhyu2010' on page 406 undefined on input line 44555. LaTeX Warning: Reference `reference-manual/references:refhyu2010' on page 406 u ndefined on input line 44555. LaTeX Warning: Hyper reference `reference-manual/references:reflopes2013a' on p age 406 undefined on input line 44557. LaTeX Warning: Reference `reference-manual/references:reflopes2013a' on page 40 6 undefined on input line 44557. LaTeX Warning: Hyper reference `reference-manual/references:refmaaren2001a' on page 406 undefined on input line 44575. LaTeX Warning: Reference `reference-manual/references:refmaaren2001a' on page 4 06 undefined on input line 44575. LaTeX Warning: Hyper reference `reference-manual/references:refthole81' on page 406 undefined on input line 44581. LaTeX Warning: Reference `reference-manual/references:refthole81' on page 406 u ndefined on input line 44581. LaTeX Warning: Hyper reference `reference-manual/references:reflamoureux2003a' on page 406 undefined on input line 44583. LaTeX Warning: Reference `reference-manual/references:reflamoureux2003a' on pag e 406 undefined on input line 44583. LaTeX Warning: Hyper reference `reference-manual/references:refnoskov2005a' on page 406 undefined on input line 44583. LaTeX Warning: Reference `reference-manual/references:refnoskov2005a' on page 4 06 undefined on input line 44583. LaTeX Warning: Hyper reference `reference-manual/references:refnoskov2005a' on page 406 undefined on input line 44593. LaTeX Warning: Reference `reference-manual/references:refnoskov2005a' on page 4 06 undefined on input line 44593. LaTeX Warning: Hyper reference `reference-manual/references:refnoskov2005a' on page 406 undefined on input line 44599. LaTeX Warning: Reference `reference-manual/references:refnoskov2005a' on page 4 06 undefined on input line 44599. [406] LaTeX Warning: Hyper reference `reference-manual/algorithms/free-energy-calcula tions:fecalc' on page 407 undefined on input line 44610. LaTeX Warning: Reference `reference-manual/algorithms/free-energy-calculations: fecalc' on page 407 undefined on input line 44610. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 407 undefined on input line 44622. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 407 undefi ned on input line 44622. LaTeX Warning: Hyper reference `reference-manual/definitions:defunits' on page 407 undefined on input line 44699. LaTeX Warning: Reference `reference-manual/definitions:defunits' on page 407 un defined on input line 44699. [407 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.23 0}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.44702 ...oulomb interaction with reaction field} pdfTeX warning (ext4): destination with the same identifier (name{equation.5.23 0}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.44702 ...oulomb interaction with reaction field} ] LaTeX Warning: Hyper reference `reference-manual/functions/nonbonded-interactio ns:coulrf' on page 408 undefined on input line 44718. LaTeX Warning: Reference `reference-manual/functions/nonbonded-interactions:cou lrf' on page 408 undefined on input line 44718. LaTeX Warning: Reference `equation:reference-manual/functions/nonbonded-interac tions:eqnsigeps' on page 408 undefined on input line 44737. LaTeX Warning: Hyper reference `reference-manual/references:refgunsteren98a' on page 408 undefined on input line 44753. LaTeX Warning: Reference `reference-manual/references:refgunsteren98a' on page 408 undefined on input line 44753. [408] LaTeX Warning: Reference `equation:reference-manual/functions/free-energy-inter actions:eqdVljdlambda' on page 409 undefined on input line 44825. LaTeX Warning: Reference `equation:reference-manual/functions/free-energy-inter actions:eqdVcoulombdlambda' on page 409 undefined on input line 44825. LaTeX Warning: Hyper reference `reference-manual/references:refbeutler94' on pa ge 409 undefined on input line 44845. LaTeX Warning: Reference `reference-manual/references:refbeutler94' on page 409 undefined on input line 44845. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 409 undefined on input line 44859. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 409 undefi ned on input line 44859. LaTeX Warning: Hyper reference `reference-manual/references:refbeutler94' on pa ge 409 undefined on input line 44863. LaTeX Warning: Reference `reference-manual/references:refbeutler94' on page 409 undefined on input line 44863. [409 <./softcore.pdf>] LaTeX Warning: Hyper reference `reference-manual/functions/free-energy-interact ions:fig-softcore' on page 410 undefined on input line 44872. LaTeX Warning: Reference `reference-manual/functions/free-energy-interactions:f ig-softcore' on page 410 undefined on input line 44872. LaTeX Warning: Hyper reference `reference-manual/references:refbeutler94' on pa ge 410 undefined on input line 44899. LaTeX Warning: Reference `reference-manual/references:refbeutler94' on page 410 undefined on input line 44899. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-sc-coul' on page 410 undefined on input line 44917. LaTeX Warning: Reference `user-guide/mdp-options:mdp-sc-coul' on page 410 undef ined on input line 44917. LaTeX Warning: Hyper reference `reference-manual/references:refgapsys2012' on p age 410 undefined on input line 44933. LaTeX Warning: Reference `reference-manual/references:refgapsys2012' on page 41 0 undefined on input line 44933. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-sc-gapsys-scale-linp oint-q' on page 410 undefined on input line 44939. LaTeX Warning: Reference `user-guide/mdp-options:mdp-sc-gapsys-scale-linpoint-q ' on page 410 undefined on input line 44939. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-sc-gapsys-scale-linp oint-lj' on page 410 undefined on input line 44939. LaTeX Warning: Reference `user-guide/mdp-options:mdp-sc-gapsys-scale-linpoint-l j' on page 410 undefined on input line 44939. LaTeX Warning: Hyper reference `reference-manual/functions/free-energy-interact ions:fig-gapsyssc' on page 410 undefined on input line 44941. LaTeX Warning: Reference `reference-manual/functions/free-energy-interactions:f ig-gapsyssc' on page 410 undefined on input line 44941. LaTeX Warning: Hyper reference `reference-manual/references:refgapsys2012' on p age 410 undefined on input line 44942. LaTeX Warning: Reference `reference-manual/references:refgapsys2012' on page 41 0 undefined on input line 44942. [410] [411 <./gapsys-sc.pdf>] pdfTeX warning (ext4): destination with the same identifier (name{equation.5.24 4}) has been already used, duplicate ignored \relax l.44979 ...er-waals-interactions}}\begin{equation} \label{equation:reference-... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.24 4}) has been already used, duplicate ignored \relax l.44979 ...er-waals-interactions}}\begin{equation} \label{equation:reference-... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.24 4}) has been already used, duplicate ignored \relax l.44979 ...er-waals-interactions}}\begin{equation} \label{equation:reference-... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.24 4}) has been already used, duplicate ignored \relax l.44979 ...er-waals-interactions}}\begin{equation} \label{equation:reference-... Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `math shift' on input line 45060. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\partial' on input line 45060. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\partial' on input line 45060. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\lambda' on input line 45060. [412] Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `math shift' on input line 45084. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\partial' on input line 45084. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\partial' on input line 45084. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\lambda' on input line 45084. LaTeX Warning: Hyper reference `reference-manual/functions/interaction-methods: fig-chain' on page 413 undefined on input line 45117. LaTeX Warning: Reference `reference-manual/functions/interaction-methods:fig-ch ain' on page 413 undefined on input line 45117. LaTeX Warning: Hyper reference `reference-manual/references:refjorgensen88' on page 413 undefined on input line 45142. LaTeX Warning: Reference `reference-manual/references:refjorgensen88' on page 4 13 undefined on input line 45142. [413] LaTeX Warning: Hyper reference `reference-manual/functions/interaction-methods: tab-funcparm' on page 414 undefined on input line 45164. LaTeX Warning: Reference `reference-manual/functions/interaction-methods:tab-fu ncparm' on page 414 undefined on input line 45164. LaTeX Warning: Hyper reference `reference-manual/algorithms/molecular-dynamics: gmx-md-pair-lists-generation' on page 414 undefined on input line 45165. LaTeX Warning: Reference `reference-manual/algorithms/molecular-dynamics:gmx-md -pair-lists-generation' on page 414 undefined on input line 45165. LaTeX Warning: Hyper reference `reference-manual/references:refberendsen84b' on page 414 undefined on input line 45272. LaTeX Warning: Reference `reference-manual/references:refberendsen84b' on page 414 undefined on input line 45272. [414 <./chain.pdf>] LaTeX Warning: Hyper reference `reference-manual/references:refberendsen84b' on page 415 undefined on input line 45300. LaTeX Warning: Reference `reference-manual/references:refberendsen84b' on page 415 undefined on input line 45300. LaTeX Warning: Reference `equation:reference-manual/algorithms/molecular-dynami cs:eqnXi' on page 415 undefined on input line 45303. LaTeX Warning: Reference `equation:reference-manual/functions/interaction-metho ds:eqnfvsite' on page 415 undefined on input line 45306. pdfTeX warning: /usr/bin/pdflatex (file ./dummies.pdf): PDF inclusion: found PD F version <1.7>, but at most version <1.5> allowed LaTeX Warning: Hyper reference `reference-manual/functions/interaction-methods: fig-vsites' on page 415 undefined on input line 45329. LaTeX Warning: Reference `reference-manual/functions/interaction-methods:fig-vs ites' on page 415 undefined on input line 45329. [415 <./dummies.pdf>] LaTeX Warning: Hyper reference `reference-manual/functions/interaction-methods: fig-vsites' on page 416 undefined on input line 45378. LaTeX Warning: Reference `reference-manual/functions/interaction-methods:fig-vs ites' on page 416 undefined on input line 45378. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@ifnextchar' on input line 45378. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\spacefactor' on input line 45378. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@m' on input line 45378. LaTeX Warning: Hyper reference `reference-manual/functions/interaction-methods: fig-vsites' on page 416 undefined on input line 45399. LaTeX Warning: Reference `reference-manual/functions/interaction-methods:fig-vs ites' on page 416 undefined on input line 45399. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@ifnextchar' on input line 45399. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\spacefactor' on input line 45399. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@m' on input line 45399. LaTeX Warning: Hyper reference `reference-manual/functions/interaction-methods: fig-vsites' on page 416 undefined on input line 45438. LaTeX Warning: Reference `reference-manual/functions/interaction-methods:fig-vs ites' on page 416 undefined on input line 45438. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@ifnextchar' on input line 45438. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\spacefactor' on input line 45438. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@m' on input line 45438. LaTeX Warning: Hyper reference `reference-manual/functions/interaction-methods: fig-vsites' on page 416 undefined on input line 45454. LaTeX Warning: Reference `reference-manual/functions/interaction-methods:fig-vs ites' on page 416 undefined on input line 45454. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@ifnextchar' on input line 45454. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\spacefactor' on input line 45454. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@m' on input line 45454. [416] LaTeX Warning: Hyper reference `reference-manual/functions/interaction-methods: fig-vsites' on page 417 undefined on input line 45496. LaTeX Warning: Reference `reference-manual/functions/interaction-methods:fig-vs ites' on page 417 undefined on input line 45496. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@ifnextchar' on input line 45496. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\spacefactor' on input line 45496. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@m' on input line 45496. LaTeX Warning: Hyper reference `reference-manual/topologies/particle-type:vsite top' on page 417 undefined on input line 45518. LaTeX Warning: Reference `reference-manual/topologies/particle-type:vsitetop' o n page 417 undefined on input line 45518. LaTeX Warning: Reference `equation:reference-manual/functions/interaction-metho ds:eqnvsite2fadF' on page 417 undefined on input line 45522. LaTeX Warning: Hyper reference `reference-manual/functions/interaction-methods: fig-vsites' on page 417 undefined on input line 45576. LaTeX Warning: Reference `reference-manual/functions/interaction-methods:fig-vs ites' on page 417 undefined on input line 45576. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@ifnextchar' on input line 45576. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\spacefactor' on input line 45576. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@m' on input line 45576. [417] LaTeX Warning: Hyper reference `reference-manual/functions/interaction-methods: fig-vsite4fdn' on page 418 undefined on input line 45615. LaTeX Warning: Reference `reference-manual/functions/interaction-methods:fig-vs ite4fdn' on page 418 undefined on input line 45615. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@ifnextchar' on input line 45615. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\spacefactor' on input line 45615. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@m' on input line 45615. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `math shift' on input line 45682. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `math shift' on input line 45682. [418 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.27 4}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.45705 <./vsite-4fdn.pdf>] LaTeX Warning: Hyper reference `reference-manual/references:refewald21' on page 419 undefined on input line 45737. LaTeX Warning: Reference `reference-manual/references:refewald21' on page 419 u ndefined on input line 45737. LaTeX Warning: Reference `equation:reference-manual/functions/long-range-electr ostatics:eqntotalcoulomb' on page 419 undefined on input line 45738. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 419 undefined on input line 45769. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 419 undefi ned on input line 45769. [419] LaTeX Warning: Hyper reference `reference-manual/references:refdarden93' on pag e 420 undefined on input line 45794. LaTeX Warning: Reference `reference-manual/references:refdarden93' on page 420 undefined on input line 45794. LaTeX Warning: Hyper reference `reference-manual/references:refessmann95' on pa ge 420 undefined on input line 45797. LaTeX Warning: Reference `reference-manual/references:refessmann95' on page 420 undefined on input line 45797. LaTeX Warning: Hyper reference `reference-manual/algorithms/parallelization-dom ain-decomp:mpmdpme' on page 420 undefined on input line 45812. LaTeX Warning: Reference `reference-manual/algorithms/parallelization-domain-de comp:mpmdpme' on page 420 undefined on input line 45812. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 420 undefined on input line 45827. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 420 undefi ned on input line 45827. LaTeX Warning: Hyper reference `reference-manual/references:refhockney81' on pa ge 420 undefined on input line 45860. LaTeX Warning: Reference `reference-manual/references:refhockney81' on page 420 undefined on input line 45860. LaTeX Warning: Hyper reference `reference-manual/references:refballenegger2012' on page 420 undefined on input line 45871. LaTeX Warning: Reference `reference-manual/references:refballenegger2012' on pa ge 420 undefined on input line 45871. [420] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 421 und efined on input line 45897. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 421 undefined on input line 45897. LaTeX Warning: Hyper reference `onlinehelp/gmx-tune_pme:gmx-tune-pme' on page 4 21 undefined on input line 45899. LaTeX Warning: Reference `onlinehelp/gmx-tune_pme:gmx-tune-pme' on page 421 und efined on input line 45899. LaTeX Warning: Reference `equation:reference-manual/functions/long-range-vdw:eq nenercorr' on page 421 undefined on input line 45958. LaTeX Warning: Hyper reference `reference-manual/references:refallen87' on page 421 undefined on input line 45976. LaTeX Warning: Reference `reference-manual/references:refallen87' on page 421 u ndefined on input line 45976. [421] LaTeX Warning: Hyper reference `reference-manual/references:refallen87' on page 422 undefined on input line 46030. LaTeX Warning: Reference `reference-manual/references:refallen87' on page 422 u ndefined on input line 46030. LaTeX Warning: Reference `equation:reference-manual/functions/long-range-vdw:eq navcsix' on page 422 undefined on input line 46041. LaTeX Warning: Reference `equation:reference-manual/functions/long-range-vdw:eq npcorr' on page 422 undefined on input line 46046. LaTeX Warning: Hyper reference `reference-manual/functions/long-range-vdw:ecorr ' on page 422 undefined on input line 46047. LaTeX Warning: Reference `reference-manual/functions/long-range-vdw:ecorr' on p age 422 undefined on input line 46047. LaTeX Warning: Hyper reference `reference-manual/references:refessmann95' on pa ge 422 undefined on input line 46078. LaTeX Warning: Reference `reference-manual/references:refessmann95' on page 422 undefined on input line 46078. [422 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.28 7}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.46084 \end{equation} ] LaTeX Warning: Reference `equation:reference-manual/functions/nonbonded-interac tions:eqncomb' on page 423 undefined on input line 46087. LaTeX Warning: Reference `equation:reference-manual/functions/nonbonded-interac tions:eqnlorentzberthelot' on page 423 undefined on input line 46093. LaTeX Warning: Hyper reference `reference-manual/references:refwennberg13' on p age 423 undefined on input line 46121. LaTeX Warning: Reference `reference-manual/references:refwennberg13' on page 42 3 undefined on input line 46121. LaTeX Warning: Reference `equation:reference-manual/functions/long-range-vdw:eq nljpmerealspace' on page 423 undefined on input line 46132. LaTeX Warning: Reference `equation:reference-manual/functions/long-range-vdw:eq nljpmecorr2' on page 423 undefined on input line 46155. LaTeX Warning: Reference `equation:reference-manual/functions/long-range-vdw:eq nljpmedirectspace' on page 423 undefined on input line 46157. [423 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.29 4}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.46169 \paragraph{Using LJ\sphinxhyphen{}PME} pdfTeX warning (ext4): destination with the same identifier (name{equation.5.29 5}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.46169 \paragraph{Using LJ\sphinxhyphen{}PME} ] LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 424 undefined on input line 46173. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 424 undefi ned on input line 46173. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 424 und efined on input line 46214. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 424 undefined on input line 46214. [424] LaTeX Warning: Hyper reference `reference-manual/references:refgromos96' on pag e 425 undefined on input line 46275. LaTeX Warning: Reference `reference-manual/references:refgromos96' on page 425 undefined on input line 46275. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 425 undefined on input line 46279. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 425 undef ined on input line 46279. LaTeX Warning: Hyper reference `reference-manual/references:refoostenbrink2004' on page 425 undefined on input line 46285. LaTeX Warning: Reference `reference-manual/references:refoostenbrink2004' on pa ge 425 undefined on input line 46285. LaTeX Warning: Hyper reference `reference-manual/functions/bonded-interactions: g96bond' on page 425 undefined on input line 46303. LaTeX Warning: Reference `reference-manual/functions/bonded-interactions:g96bon d' on page 425 undefined on input line 46303. LaTeX Warning: Hyper reference `reference-manual/functions/bonded-interactions: g96angle' on page 425 undefined on input line 46308. LaTeX Warning: Reference `reference-manual/functions/bonded-interactions:g96ang le' on page 425 undefined on input line 46308. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 425 undefined on input line 46343. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 425 undefi ned on input line 46343. LaTeX Warning: Hyper reference `reference-manual/references:refgromos96' on pag e 425 undefined on input line 46371. LaTeX Warning: Reference `reference-manual/references:refgromos96' on page 425 undefined on input line 46371. [425] LaTeX Warning: Hyper reference `reference-manual/references:refcornell1995' on page 426 undefined on input line 46386. LaTeX Warning: Reference `reference-manual/references:refcornell1995' on page 4 26 undefined on input line 46386. LaTeX Warning: Hyper reference `reference-manual/references:refkollman1996' on page 426 undefined on input line 46390. LaTeX Warning: Reference `reference-manual/references:refkollman1996' on page 4 26 undefined on input line 46390. LaTeX Warning: Hyper reference `reference-manual/references:refwang2000' on pag e 426 undefined on input line 46394. LaTeX Warning: Reference `reference-manual/references:refwang2000' on page 426 undefined on input line 46394. LaTeX Warning: Hyper reference `reference-manual/references:refhornak2006' on p age 426 undefined on input line 46398. LaTeX Warning: Reference `reference-manual/references:refhornak2006' on page 42 6 undefined on input line 46398. LaTeX Warning: Hyper reference `reference-manual/references:reflindorff2010' on page 426 undefined on input line 46402. LaTeX Warning: Reference `reference-manual/references:reflindorff2010' on page 426 undefined on input line 46402. LaTeX Warning: Hyper reference `reference-manual/references:refduan2003' on pag e 426 undefined on input line 46406. LaTeX Warning: Reference `reference-manual/references:refduan2003' on page 426 undefined on input line 46406. LaTeX Warning: Hyper reference `reference-manual/references:refgarcia2002' on p age 426 undefined on input line 46410. LaTeX Warning: Reference `reference-manual/references:refgarcia2002' on page 42 6 undefined on input line 46410. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 426 undefined on input line 46417. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 426 undef ined on input line 46417. LaTeX Warning: Hyper reference `reference-manual/references:refmackerell04' on page 426 undefined on input line 46456. LaTeX Warning: Reference `reference-manual/references:refmackerell04' on page 4 26 undefined on input line 46456. LaTeX Warning: Hyper reference `reference-manual/references:refmackerell98' on page 426 undefined on input line 46456. LaTeX Warning: Reference `reference-manual/references:refmackerell98' on page 4 26 undefined on input line 46456. LaTeX Warning: Hyper reference `reference-manual/references:reffeller00' on pag e 426 undefined on input line 46457. LaTeX Warning: Reference `reference-manual/references:reffeller00' on page 426 undefined on input line 46457. LaTeX Warning: Hyper reference `reference-manual/references:reffoloppe00' on pa ge 426 undefined on input line 46458. LaTeX Warning: Reference `reference-manual/references:reffoloppe00' on page 426 undefined on input line 46458. LaTeX Warning: Hyper reference `reference-manual/references:refmac2000' on page 426 undefined on input line 46458. LaTeX Warning: Reference `reference-manual/references:refmac2000' on page 426 u ndefined on input line 46458. LaTeX Warning: Hyper reference `reference-manual/references:reflarsson10' on pa ge 426 undefined on input line 46465. LaTeX Warning: Reference `reference-manual/references:reflarsson10' on page 426 undefined on input line 46465. LaTeX Warning: Hyper reference `reference-manual/references:refbjelkmar10' on p age 426 undefined on input line 46466. LaTeX Warning: Reference `reference-manual/references:refbjelkmar10' on page 42 6 undefined on input line 46466. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 426 undefined on input line 46472. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 426 undef ined on input line 46472. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 426 undefined on input line 46490. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 426 undef ined on input line 46490. LaTeX Warning: Hyper reference `reference-manual/references:refkohlmeyer2016' o n page 426 undefined on input line 46491. LaTeX Warning: Reference `reference-manual/references:refkohlmeyer2016' on page 426 undefined on input line 46491. [426] LaTeX Warning: Hyper reference `reference-manual/references:refbereau12' on pag e 427 undefined on input line 46576. LaTeX Warning: Reference `reference-manual/references:refbereau12' on page 427 undefined on input line 46576. LaTeX Warning: Hyper reference `reference-manual/references:refwang-jpcb10' on page 427 undefined on input line 46578. LaTeX Warning: Reference `reference-manual/references:refwang-jpcb10' on page 4 27 undefined on input line 46578. LaTeX Warning: Hyper reference `reference-manual/functions/functions:ff' on pag e 427 undefined on input line 46589. LaTeX Warning: Reference `reference-manual/functions/functions:ff' on page 427 undefined on input line 46589. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 427 undefined on input line 46591. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 427 undefi ned on input line 46591. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 427 undefined on input line 46601. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 427 undefi ned on input line 46601. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 427 undefined on input line 46602. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 427 undefi ned on input line 46602. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 427 undefined on input line 46605. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 427 undefi ned on input line 46605. LaTeX Warning: Hyper reference `reference-manual/topologies/force-field-organiz ation:fffiles' on page 427 undefined on input line 46608. LaTeX Warning: Reference `reference-manual/topologies/force-field-organization: fffiles' on page 427 undefined on input line 46608. [427] LaTeX Warning: Hyper reference `reference-manual/topologies/particle-type:tab-p type' on page 428 undefined on input line 46626. LaTeX Warning: Reference `reference-manual/topologies/particle-type:tab-ptype' on page 428 undefined on input line 46626. LaTeX Warning: Hyper reference `reference-manual/references:refmaaren2001a' on page 428 undefined on input line 46628. LaTeX Warning: Reference `reference-manual/references:refmaaren2001a' on page 4 28 undefined on input line 46628. LaTeX Warning: Hyper reference `reference-manual/file-formats:atp' on page 428 undefined on input line 46681. LaTeX Warning: Reference `reference-manual/file-formats:atp' on page 428 undefi ned on input line 46681. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 428 undefined on input line 46684. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 428 undef ined on input line 46684. LaTeX Warning: Hyper reference `reference-manual/functions/interaction-methods: virtualsites' on page 428 undefined on input line 46730. LaTeX Warning: Reference `reference-manual/functions/interaction-methods:virtua lsites' on page 428 undefined on input line 46730. LaTeX Warning: Hyper reference `reference-manual/functions/interaction-methods: virtualsites' on page 428 undefined on input line 46743. LaTeX Warning: Reference `reference-manual/functions/interaction-methods:virtua lsites' on page 428 undefined on input line 46743. [428] LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 429 u ndefined on input line 46832. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 429 undefin ed on input line 46832. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:tab-topfile2' on page 429 undefined on input line 46840. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:tab -topfile2' on page 429 undefined on input line 46840. [429] LaTeX Warning: Hyper reference `reference-manual/topologies/parameter-files:tab -statprop' on page 430 undefined on input line 46859. LaTeX Warning: Reference `reference-manual/topologies/parameter-files:tab-statp rop' on page 430 undefined on input line 46859. LaTeX Warning: Hyper reference `reference-manual/topologies/particle-type:atomt ype' on page 430 undefined on input line 46861. LaTeX Warning: Reference `reference-manual/topologies/particle-type:atomtype' o n page 430 undefined on input line 46861. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 430 undefined on input line 46862. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 430 undefi ned on input line 46862. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 430 undefined on input line 46862. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 430 undefi ned on input line 46862. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 430 undefined on input line 46863. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 430 undefi ned on input line 46863. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 430 undefined on input line 46865. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 430 undefi ned on input line 46865. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 430 undefined on input line 46865. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 430 undef ined on input line 46865. LaTeX Warning: Hyper reference `reference-manual/functions/nonbonded-interactio ns:lj' on page 430 undefined on input line 46949. LaTeX Warning: Reference `reference-manual/functions/nonbonded-interactions:lj' on page 430 undefined on input line 46949. LaTeX Warning: Hyper reference `reference-manual/topologies/particle-type:tab-p type' on page 430 undefined on input line 46951. LaTeX Warning: Reference `reference-manual/topologies/particle-type:tab-ptype' on page 430 undefined on input line 46951. LaTeX Warning: Hyper reference `reference-manual/topologies/molecule-definition :pairinteractions' on page 430 undefined on input line 46954. LaTeX Warning: Reference `reference-manual/topologies/molecule-definition:pairi nteractions' on page 430 undefined on input line 46954. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:topfile' on page 430 undefined on input line 46975. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:top file' on page 430 undefined on input line 46975. [430] LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 431 u ndefined on input line 47041. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 431 undefin ed on input line 47041. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:tab-topfile2' on page 431 undefined on input line 47047. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:tab -topfile2' on page 431 undefined on input line 47047. [431] LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 432 undefined on input line 47134. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 432 undefi ned on input line 47134. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 432 undefined on input line 47147. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 432 undef ined on input line 47147. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:tab-topfile1' on page 432 undefined on input line 47153. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:tab -topfile1' on page 432 undefined on input line 47153. LaTeX Warning: Hyper reference `reference-manual/topologies/molecule-definition :excl' on page 432 undefined on input line 47169. LaTeX Warning: Reference `reference-manual/topologies/molecule-definition:excl' on page 432 undefined on input line 47169. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:topfile' on page 432 undefined on input line 47186. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:top file' on page 432 undefined on input line 47186. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 432 u ndefined on input line 47187. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 432 undefin ed on input line 47187. [432] LaTeX Warning: Hyper reference `reference-manual/algorithms/free-energy-calcula tions:fecalc' on page 433 undefined on input line 47195. LaTeX Warning: Reference `reference-manual/algorithms/free-energy-calculations: fecalc' on page 433 undefined on input line 47195. LaTeX Warning: Hyper reference `reference-manual/algorithms/free-energy-calcula tions:fecalc' on page 433 undefined on input line 47216. LaTeX Warning: Reference `reference-manual/algorithms/free-energy-calculations: fecalc' on page 433 undefined on input line 47216. LaTeX Warning: Hyper reference `reference-manual/special/free-energy-implementa tion:dgimplement' on page 433 undefined on input line 47216. LaTeX Warning: Reference `reference-manual/special/free-energy-implementation:d gimplement' on page 433 undefined on input line 47216. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 433 u ndefined on input line 47230. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 433 undefin ed on input line 47230. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:topfile' on page 433 undefined on input line 47232. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:top file' on page 433 undefined on input line 47232. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:tab-topfile2' on page 433 undefined on input line 47239. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:tab -topfile2' on page 433 undefined on input line 47239. LaTeX Warning: Hyper reference `reference-manual/topologies/molecule-definition :excl' on page 433 undefined on input line 47257. LaTeX Warning: Reference `reference-manual/topologies/molecule-definition:excl' on page 433 undefined on input line 47257. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 433 undefined on input line 47259. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 433 undefi ned on input line 47259. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:constraintforce' on page 433 undefined on input line 47261. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:con straintforce' on page 433 undefined on input line 47261. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:tab-topfile2' on page 433 undefined on input line 47262. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:tab -topfile2' on page 433 undefined on input line 47262. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 433 u ndefined on input line 47263. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 433 undefin ed on input line 47263. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 433 undefined on input line 47263. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 433 undefi ned on input line 47263. LaTeX Warning: Hyper reference `reference-manual/references:refmiyamoto92' on p age 433 undefined on input line 47268. LaTeX Warning: Reference `reference-manual/references:refmiyamoto92' on page 43 3 undefined on input line 47268. [433] LaTeX Warning: Hyper reference `reference-manual/references:refjorgensen83' on page 434 undefined on input line 47297. LaTeX Warning: Reference `reference-manual/references:refjorgensen83' on page 4 34 undefined on input line 47297. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 434 undefined on input line 47307. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 434 undef ined on input line 47307. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 434 undefined on input line 47309. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 434 undefi ned on input line 47309. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 434 undefined on input line 47309. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 434 undef ined on input line 47309. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 434 undefined on input line 47310. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 434 undef ined on input line 47310. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 434 undefined on input line 47314. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 434 undef ined on input line 47314. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 434 undefined on input line 47316. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 434 undef ined on input line 47316. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 434 undefined on input line 47317. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 434 undef ined on input line 47317. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 434 undefined on input line 47322. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 434 undef ined on input line 47322. LaTeX Warning: Hyper reference `reference-manual/file-formats:atp' on page 434 undefined on input line 47323. LaTeX Warning: Reference `reference-manual/file-formats:atp' on page 434 undefi ned on input line 47323. LaTeX Warning: Hyper reference `reference-manual/topologies/particle-type:atomt ype' on page 434 undefined on input line 47323. LaTeX Warning: Reference `reference-manual/topologies/particle-type:atomtype' o n page 434 undefined on input line 47323. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 434 undefined on input line 47329. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 434 undef ined on input line 47329. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 434 undefined on input line 47362. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 434 undefi ned on input line 47362. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 434 undefined on input line 47364. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 434 undefi ned on input line 47364. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 434 undefined on input line 47367. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 434 undef ined on input line 47367. [434] LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 435 undefined on input line 47375. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 435 undefi ned on input line 47375. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 435 undefined on input line 47381. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 435 undef ined on input line 47381. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 435 undefined on input line 47382. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 435 undefi ned on input line 47382. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:topfile' on page 435 undefined on input line 47382. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:top file' on page 435 undefined on input line 47382. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 435 undefined on input line 47382. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 435 undefi ned on input line 47382. LaTeX Warning: Hyper reference `reference-manual/topologies/pdb2gmx-input-files :pdb2gmxfiles' on page 435 undefined on input line 47383. LaTeX Warning: Reference `reference-manual/topologies/pdb2gmx-input-files:pdb2g mxfiles' on page 435 undefined on input line 47383. LaTeX Warning: Hyper reference `reference-manual/file-formats:itp' on page 435 undefined on input line 47385. LaTeX Warning: Reference `reference-manual/file-formats:itp' on page 435 undefi ned on input line 47385. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:molitp' on page 435 undefined on input line 47385. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:mol itp' on page 435 undefined on input line 47385. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 435 u ndefined on input line 47387. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 435 undefin ed on input line 47387. LaTeX Warning: Hyper reference `onlinehelp/gmx-make_ndx:gmx-make-ndx' on page 4 35 undefined on input line 47387. LaTeX Warning: Reference `onlinehelp/gmx-make_ndx:gmx-make-ndx' on page 435 und efined on input line 47387. LaTeX Warning: Hyper reference `reference-manual/analysis/using-groups:defaultg roups' on page 435 undefined on input line 47389. LaTeX Warning: Reference `reference-manual/analysis/using-groups:defaultgroups' on page 435 undefined on input line 47389. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 435 undefined on input line 47392. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 435 undefi ned on input line 47392. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 435 undefined on input line 47392. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 435 undef ined on input line 47392. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 435 undefined on input line 47393. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 435 undefi ned on input line 47393. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 435 undefined on input line 47398. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 435 undefi ned on input line 47398. Underfull \vbox (badness 2368) detected at line 47444 [435] LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 436 undefined on input line 47454. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 436 undef ined on input line 47454. LaTeX Warning: Hyper reference `reference-manual/file-formats:hdb' on page 436 undefined on input line 47455. LaTeX Warning: Reference `reference-manual/file-formats:hdb' on page 436 undefi ned on input line 47455. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 436 undefined on input line 47455. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 436 undefi ned on input line 47455. LaTeX Warning: Hyper reference `reference-manual/file-formats:itp' on page 436 undefined on input line 47461. LaTeX Warning: Reference `reference-manual/file-formats:itp' on page 436 undefi ned on input line 47461. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 436 undefined on input line 47463. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 436 undefi ned on input line 47463. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 436 u ndefined on input line 47465. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 436 undefin ed on input line 47465. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 436 undefined on input line 47468. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 436 undef ined on input line 47468. LaTeX Warning: Hyper reference `reference-manual/file-formats:itp' on page 436 undefined on input line 47470. LaTeX Warning: Reference `reference-manual/file-formats:itp' on page 436 undefi ned on input line 47470. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 436 undefined on input line 47474. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 436 undef ined on input line 47474. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 436 undefined on input line 47478. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 436 undef ined on input line 47478. LaTeX Warning: Hyper reference `reference-manual/functions/force-field:charmmff ' on page 436 undefined on input line 47480. LaTeX Warning: Reference `reference-manual/functions/force-field:charmmff' on p age 436 undefined on input line 47480. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 436 undefined on input line 47483. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 436 undef ined on input line 47483. LaTeX Warning: Hyper reference `reference-manual/file-formats:r2b' on page 436 undefined on input line 47499. LaTeX Warning: Reference `reference-manual/file-formats:r2b' on page 436 undefi ned on input line 47499. LaTeX Warning: Hyper reference `reference-manual/file-formats:r2b' on page 436 undefined on input line 47500. LaTeX Warning: Reference `reference-manual/file-formats:r2b' on page 436 undefi ned on input line 47500. LaTeX Warning: Hyper reference `reference-manual/file-formats:r2b' on page 436 undefined on input line 47503. LaTeX Warning: Reference `reference-manual/file-formats:r2b' on page 436 undefi ned on input line 47503. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 436 undefined on input line 47514. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 436 undef ined on input line 47514. LaTeX Warning: Hyper reference `reference-manual/file-formats:r2b' on page 436 undefined on input line 47515. LaTeX Warning: Reference `reference-manual/file-formats:r2b' on page 436 undefi ned on input line 47515. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 436 undefined on input line 47517. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 436 undefi ned on input line 47517. LaTeX Warning: Hyper reference `reference-manual/topologies/pdb2gmx-input-files :tab-r2b' on page 436 undefined on input line 47517. LaTeX Warning: Reference `reference-manual/topologies/pdb2gmx-input-files:tab-r 2b' on page 436 undefined on input line 47517. LaTeX Warning: Hyper reference `reference-manual/topologies/pdb2gmx-input-files :specbond' on page 436 undefined on input line 47520. LaTeX Warning: Reference `reference-manual/topologies/pdb2gmx-input-files:specb ond' on page 436 undefined on input line 47520. LaTeX Warning: Hyper reference `reference-manual/file-formats:r2b' on page 436 undefined on input line 47521. LaTeX Warning: Reference `reference-manual/file-formats:r2b' on page 436 undefi ned on input line 47521. [436] LaTeX Warning: Hyper reference `reference-manual/file-formats:arn' on page 437 undefined on input line 47721. LaTeX Warning: Reference `reference-manual/file-formats:arn' on page 437 undefi ned on input line 47721. LaTeX Warning: Hyper reference `reference-manual/file-formats:hdb' on page 437 undefined on input line 47741. LaTeX Warning: Reference `reference-manual/file-formats:hdb' on page 437 undefi ned on input line 47741. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 437 undefined on input line 47742. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 437 undef ined on input line 47742. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 437 undefined on input line 47752. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 437 undefi ned on input line 47752. [437] LaTeX Warning: Hyper reference `reference-manual/references:refiupac70' on page 438 undefined on input line 47806. LaTeX Warning: Reference `reference-manual/references:refiupac70' on page 438 u ndefined on input line 47806. LaTeX Warning: Hyper reference `reference-manual/references:refberendsen81' on page 438 undefined on input line 47841. LaTeX Warning: Reference `reference-manual/references:refberendsen81' on page 4 38 undefined on input line 47841. LaTeX Warning: Hyper reference `reference-manual/references:refberendsen81' on page 438 undefined on input line 47850. LaTeX Warning: Reference `reference-manual/references:refberendsen81' on page 4 38 undefined on input line 47850. LaTeX Warning: Hyper reference `reference-manual/references:refjorgensen83' on page 438 undefined on input line 47855. LaTeX Warning: Reference `reference-manual/references:refjorgensen83' on page 4 38 undefined on input line 47855. LaTeX Warning: Hyper reference `reference-manual/references:refmahoney2000a' on page 438 undefined on input line 47864. LaTeX Warning: Reference `reference-manual/references:refmahoney2000a' on page 438 undefined on input line 47864. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 438 undefined on input line 47899. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 438 undef ined on input line 47899. [438] LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 439 undefined on input line 47951. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 439 undefi ned on input line 47951. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 439 undefined on input line 47958. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 439 undef ined on input line 47958. LaTeX Warning: Hyper reference `reference-manual/file-formats:hdb' on page 439 undefined on input line 47990. LaTeX Warning: Reference `reference-manual/file-formats:hdb' on page 439 undefi ned on input line 47990. [439] LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 440 undefined on input line 48041. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 440 undefi ned on input line 48041. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 440 undefined on input line 48061. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 440 undefi ned on input line 48061. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 440 undefined on input line 48061. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 440 undefi ned on input line 48061. LaTeX Warning: Hyper reference `reference-manual/file-formats:vsd' on page 440 undefined on input line 48076. LaTeX Warning: Reference `reference-manual/file-formats:vsd' on page 440 undefi ned on input line 48076. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 440 undefined on input line 48078. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 440 undefi ned on input line 48078. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 440 undefined on input line 48119. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 440 undef ined on input line 48119. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 440 undefined on input line 48129. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 440 undef ined on input line 48129. Underfull \hbox (badness 10000) in paragraph at lines 48142--48145 []\T1/pcr/m/n/10 resA atomA nbondsA resB atomB nbondsB length newresA newresB [ atomI atomJ [440] LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 441 undefined on input line 48185. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 441 undef ined on input line 48185. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 441 undefined on input line 48229. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 441 undefi ned on input line 48229. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 441 undefined on input line 48230. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 441 undef ined on input line 48230. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:tab-topfile1' on page 441 undefined on input line 48231. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:tab -topfile1' on page 441 undefined on input line 48231. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:tab-topfile2' on page 441 undefined on input line 48232. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:tab -topfile2' on page 441 undefined on input line 48232. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 441 u ndefined on input line 48235. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 441 undefin ed on input line 48235. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 441 u ndefined on input line 48236. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 441 undefin ed on input line 48236. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:tab-topfile2' on page 441 undefined on input line 48316. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:tab -topfile2' on page 441 undefined on input line 48316. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:tab-topfile2' on page 441 undefined on input line 48329. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:tab -topfile2' on page 441 undefined on input line 48329. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:tab-topfile2' on page 441 undefined on input line 48342. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:tab -topfile2' on page 441 undefined on input line 48342. Overfull \hbox (10.25368pt too wide) in paragraph at lines 48349--48351 []|\T1/pcr/m/n/10 dihedraltypes$[]$| LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:tab-topfile2' on page 441 undefined on input line 48355. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:tab -topfile2' on page 441 undefined on input line 48355. Overfull \hbox (11.40642pt too wide) in paragraph at lines 48362--48364 []|\T1/pcr/m/n/10 constrainttypes| LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:tab-topfile2' on page 441 undefined on input line 48368. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:tab -topfile2' on page 441 undefined on input line 48368. Underfull \hbox (badness 10000) in paragraph at lines 48378--48380 []|\T1/pcr/m/n/10 nonbond_- Underfull \hbox (badness 10000) in paragraph at lines 48394--48396 []|\T1/pcr/m/n/10 nonbond_- Underfull \hbox (badness 10000) in paragraph at lines 48403--48407 []|$\OML/cmm/m/it/10 a [][]$ \T1/ptm/m/n/10 ; Underfull \hbox (badness 10000) in paragraph at lines 48403--48407 \OML/cmm/m/it/10 b [][]$\T1/ptm/m/n/10 ; $\OML/cmm/m/it/10 c[]$ [441] Underfull \hbox (badness 10000) in paragraph at lines 48444--48446 []|\T1/ptm/m/n/10 molecule name; Underfull \hbox (badness 10000) in paragraph at lines 48457--48461 \T1/ptm/m/n/10 num-ber; residue LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:tab-topfile2' on page 442 undefined on input line 48471. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:tab -topfile2' on page 442 undefined on input line 48471. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:tab-topfile2' on page 442 undefined on input line 48545. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:tab -topfile2' on page 442 undefined on input line 48545. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:tab-topfile2' on page 442 undefined on input line 48545. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:tab -topfile2' on page 442 undefined on input line 48545. LaTeX Warning: Hyper reference `reference-manual/topologies/parameter-files:nbp ar' on page 442 undefined on input line 48563. LaTeX Warning: Reference `reference-manual/topologies/parameter-files:nbpar' on page 442 undefined on input line 48563. [442] Underfull \hbox (badness 10000) in paragraph at lines 48595--48597 []|\T1/phv/m/n/10 Topol-ogy file Underfull \hbox (badness 10000) in paragraph at lines 48624--48626 []|\T1/phv/m/n/10 Topol-ogy file LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 443 u ndefined on input line 48672. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 443 undefin ed on input line 48672. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 443 u ndefined on input line 48676. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 443 undefin ed on input line 48676. Underfull \hbox (badness 10000) in paragraph at lines 48724--48726 []|$\OML/cmm/m/it/10 b[]$ \T1/ptm/m/n/10 (nm); $\OML/cmm/m/it/10 D$ Underfull \hbox (badness 10000) in paragraph at lines 48760--48762 []|\T1/ptm/m/n/10 har-monic Underfull \hbox (badness 10000) in paragraph at lines 48807--48809 []|\T1/ptm/m/n/10 ta-ble num-ber Underfull \hbox (badness 10000) in paragraph at lines 48830--48832 []|\T1/ptm/m/n/10 ta-ble num-ber Underfull \hbox (badness 10000) in paragraph at lines 48849--48851 []|\T1/ptm/m/n/10 low, up$[]$,$[]$ Underfull \hbox (badness 10000) in paragraph at lines 48856--48858 []|\T1/ptm/m/n/10 ex-tra LJ or LaTeX Warning: Hyper reference `reference-manual/topologies/parameter-files:nbp ar' on page 443 undefined on input line 48871. LaTeX Warning: Reference `reference-manual/topologies/parameter-files:nbpar' on page 443 undefined on input line 48871. Underfull \hbox (badness 10000) in paragraph at lines 48879--48881 []|\T1/ptm/m/n/10 ex-tra LJ or Underfull \hbox (badness 10000) in paragraph at lines 48895--48897 []|\T1/ptm/m/n/10 ex-tra LJ or Underfull \hbox (badness 10000) in paragraph at lines 48949--48951 []|\T1/ptm/m/n/10 cross bond- Underfull \hbox (badness 10000) in paragraph at lines 48961--48963 \OML/cmm/m/it/10 k[]$ \T1/ptm/m/n/10 ((kJ Underfull \hbox (badness 10000) in paragraph at lines 48965--48967 []|\T1/ptm/m/n/10 cross bond- Underfull \hbox (badness 6542) in paragraph at lines 48977--48979 []|$\OML/cmm/m/it/10 r[]$\T1/ptm/m/n/10 , $\OML/cmm/m/it/10 r[]$\T1/ptm/m/n/10 , $\OML/cmm/m/it/10 r[]$ Underfull \hbox (badness 10000) in paragraph at lines 48993--48995 \T1/ptm/m/n/10 mol$[]$rad$[]$); Underfull \hbox (badness 10000) in paragraph at lines 48993--48995 \OML/cmm/m/it/10 r[]$ \T1/ptm/m/n/10 (nm); Underfull \hbox (badness 10000) in paragraph at lines 48993--48995 \OML/cmm/m/it/10 k[]$ \T1/ptm/m/n/10 ((kJ Underfull \hbox (badness 10000) in paragraph at lines 49012--49014 []|$\OML/cmm/m/it/10 ^^R[]$ \T1/ptm/m/n/10 (deg); Underfull \hbox (badness 10000) in paragraph at lines 49028--49030 []|\T1/ptm/m/n/10 ta-ble num-ber Underfull \hbox (badness 5592) in paragraph at lines 49047--49049 []|$\OML/cmm/m/it/10 a[]$\T1/ptm/m/n/10 ; $\OML/cmm/m/it/10 k[]$ \T1/ptm/m/n/10 ((kJ Underfull \hbox (badness 10000) in paragraph at lines 49110--49112 []|\T1/ptm/m/n/10 Ryckaert- Underfull \hbox (badness 10000) in paragraph at lines 49110--49112 \T1/ptm/m/n/10 Bellemans Underfull \hbox (badness 7888) in paragraph at lines 49122--49124 []|$\OML/cmm/m/it/10 C[]$\T1/ptm/m/n/10 , $\OML/cmm/m/it/10 C[]$\T1/ptm/m/n/10 , $\OML/cmm/m/it/10 C[]$\T1/ptm/m/n/10 , Underfull \hbox (badness 10000) in paragraph at lines 49129--49131 []|\T1/ptm/m/n/10 pe-ri-odic im- Underfull \hbox (badness 10000) in paragraph at lines 49148--49150 []|\T1/ptm/m/n/10 Fourier di-he- Underfull \hbox (badness 10000) in paragraph at lines 49179--49181 []|\T1/ptm/m/n/10 ta-ble num-ber Underfull \hbox (badness 10000) in paragraph at lines 49221--49223 []|\T1/ptm/m/n/10 com-bined Underfull \hbox (badness 10000) in paragraph at lines 49221--49223 \T1/ptm/m/n/10 bending-torsion Underfull \hbox (badness 10000) in paragraph at lines 49246--49248 []|\T1/ptm/m/n/10 one or more Overfull \hbox (6.11331pt too wide) in paragraph at lines 49253--49255 []|\T1/pcr/m/n/10 constraints[][][]| Overfull \hbox (2.50536pt too wide) in paragraph at lines 49272--49274 []|\T1/pcr/m/n/10 constraints| Underfull \hbox (badness 10000) in paragraph at lines 49304--49306 []|\T1/ptm/m/n/10 1-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49307--49309 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49317--49319 []|\T1/ptm/m/n/10 2-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49320--49322 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49333--49335 []|\T1/ptm/m/n/10 2-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49336--49338 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49349--49351 []|\T1/ptm/m/n/10 3-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49352--49354 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49365--49367 []|\T1/ptm/m/n/10 3-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49368--49370 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49381--49383 []|\T1/ptm/m/n/10 3-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49384--49386 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49397--49399 []|\T1/ptm/m/n/10 3-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49400--49402 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49409--49411 []|$\OML/cmm/m/it/10 a$\T1/ptm/m/n/10 , $\OML/cmm/m/it/10 b$ \T1/ptm/m/n/10 (); $\OML/cmm/m/it/10 c$ Underfull \hbox (badness 10000) in paragraph at lines 49413--49415 []|\T1/ptm/m/n/10 4-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49416--49418 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49432--49434 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49441--49443 []|\T1/ptm/m/n/10 one or more Underfull \hbox (badness 10000) in paragraph at lines 49441--49443 \T1/ptm/m/n/10 con-struct-ing Underfull \hbox (badness 10000) in paragraph at lines 49448--49450 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49457--49459 []|\T1/ptm/m/n/10 one or more Underfull \hbox (badness 10000) in paragraph at lines 49457--49459 \T1/ptm/m/n/10 con-struct-ing Underfull \hbox (badness 10000) in paragraph at lines 49464--49466 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49479--49481 []|\T1/ptm/m/n/10 po-si-tion re- Underfull \hbox (badness 10000) in paragraph at lines 49482--49484 []|\T1/pcr/m/n/10 position_- Underfull \hbox (badness 10000) in paragraph at lines 49498--49500 []|\T1/ptm/m/n/10 flat-bottomed Underfull \hbox (badness 10000) in paragraph at lines 49498--49500 \T1/ptm/m/n/10 po-si-tion re- Underfull \hbox (badness 10000) in paragraph at lines 49501--49503 []|\T1/pcr/m/n/10 position_- Underfull \hbox (badness 10000) in paragraph at lines 49514--49516 []|\T1/ptm/m/n/10 dis-tance re- Underfull \hbox (badness 10000) in paragraph at lines 49517--49519 []|\T1/pcr/m/n/10 distance_- Underfull \hbox (badness 10000) in paragraph at lines 49526--49528 \T1/ptm/m/n/10 up$[]$,$[]$ (nm); Underfull \hbox (badness 10000) in paragraph at lines 49530--49532 []|\T1/ptm/m/n/10 di-he-dral re- Underfull \hbox (badness 10000) in paragraph at lines 49533--49535 []|\T1/pcr/m/n/10 dihedral_- Underfull \hbox (badness 10000) in paragraph at lines 49549--49551 []|\T1/ptm/m/n/10 ori-en-ta-tion Overfull \hbox (14.50536pt too wide) in paragraph at lines 49552--49554 []|\T1/pcr/m/n/10 orientation_- Underfull \hbox (badness 10000) in paragraph at lines 49561--49563 \T1/ptm/m/n/10 (U); weight Underfull \hbox (badness 10000) in paragraph at lines 49568--49570 []|\T1/pcr/m/n/10 angle_- Underfull \hbox (badness 10000) in paragraph at lines 49584--49586 []|\T1/ptm/m/n/10 an-gle re-straint Underfull \hbox (badness 10000) in paragraph at lines 49587--49589 []|\T1/pcr/m/n/10 angle_- Overfull \hbox (8.50536pt too wide) in paragraph at lines 49587--49589 \T1/pcr/m/n/10 restraints_- [443] [444] [445 pdfTeX warning (ext4): destination with the same identifier (name{sphinxfootnot emark.4}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.49629 \item { } pdfTeX warning (ext4): destination with the same identifier (name{sphinxfootnot emark.5}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.49629 \item { } pdfTeX warning (ext4): destination with the same identifier (name{sphinxfootnot emark.6}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.49629 \item { }] LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:tab-topfile1' on page 446 undefined on input line 49632. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:tab -topfile1' on page 446 undefined on input line 49632. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:tab-topfile2' on page 446 undefined on input line 49637. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:tab -topfile2' on page 446 undefined on input line 49637. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 446 u ndefined on input line 49697. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 446 undefin ed on input line 49697. [446] LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 447 u ndefined on input line 49807. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 447 undefin ed on input line 49807. [447] LaTeX Warning: Hyper reference `reference-manual/topologies/parameter-files:nbp ar' on page 448 undefined on input line 49840. LaTeX Warning: Reference `reference-manual/topologies/parameter-files:nbpar' on page 448 undefined on input line 49840. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 448 und efined on input line 49865. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 448 undefined on input line 49865. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 448 undefined on input line 49887. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 448 undefi ned on input line 49887. LaTeX Warning: Hyper reference `reference-manual/references:refryckaert78' on p age 448 undefined on input line 49923. LaTeX Warning: Reference `reference-manual/references:refryckaert78' on page 44 8 undefined on input line 49923. LaTeX Warning: Hyper reference `reference-manual/functions/restraints:positionr estraint' on page 448 undefined on input line 49932. LaTeX Warning: Reference `reference-manual/functions/restraints:positionrestrai nt' on page 448 undefined on input line 49932. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 448 u ndefined on input line 49933. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 448 undefin ed on input line 49933. [448] LaTeX Warning: Hyper reference `reference-manual/functions/restraints:dihedralr estraint' on page 449 undefined on input line 49938. LaTeX Warning: Reference `reference-manual/functions/restraints:dihedralrestrai nt' on page 449 undefined on input line 49938. LaTeX Warning: Reference `equation:reference-manual/functions/restraints:eqndph i' on page 449 undefined on input line 49947. LaTeX Warning: Reference `equation:reference-manual/functions/restraints:eqndih re' on page 449 undefined on input line 49948. LaTeX Warning: Reference `equation:reference-manual/functions/restraints:eqndih re' on page 449 undefined on input line 49952. LaTeX Warning: Reference `equation:reference-manual/functions/restraints:eqndih re' on page 449 undefined on input line 49957. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:molitp' on page 449 undefined on input line 49964. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:mol itp' on page 449 undefined on input line 49964. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 449 undefined on input line 49971. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 449 undefi ned on input line 49971. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 449 u ndefined on input line 49976. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 449 undefin ed on input line 49976. LaTeX Warning: Hyper reference `onlinehelp/gmx-genion:gmx-genion' on page 449 u ndefined on input line 49978. LaTeX Warning: Reference `onlinehelp/gmx-genion:gmx-genion' on page 449 undefin ed on input line 49978. LaTeX Warning: Hyper reference `reference-manual/algorithms/group-concept:group concept' on page 449 undefined on input line 49980. LaTeX Warning: Reference `reference-manual/algorithms/group-concept:groupconcep t' on page 449 undefined on input line 49980. LaTeX Warning: Hyper reference `reference-manual/analysis/using-groups:usinggro ups' on page 449 undefined on input line 49981. LaTeX Warning: Reference `reference-manual/analysis/using-groups:usinggroups' o n page 449 undefined on input line 49981. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 449 undefined on input line 49992. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 449 undef ined on input line 49992. LaTeX Warning: Hyper reference `reference-manual/file-formats:itp' on page 449 undefined on input line 50021. LaTeX Warning: Reference `reference-manual/file-formats:itp' on page 449 undefi ned on input line 50021. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 449 undefined on input line 50022. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 449 undefi ned on input line 50022. [449] LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 450 undefined on input line 50050. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 450 undefi ned on input line 50050. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 450 undefined on input line 50054. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 450 undefi ned on input line 50054. LaTeX Warning: Hyper reference `reference-manual/references:refloof92' on page 450 undefined on input line 50056. LaTeX Warning: Reference `reference-manual/references:refloof92' on page 450 un defined on input line 50056. LaTeX Warning: Hyper reference `reference-manual/references:refbuuren93a' on pa ge 450 undefined on input line 50057. LaTeX Warning: Reference `reference-manual/references:refbuuren93a' on page 450 undefined on input line 50057. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 450 u ndefined on input line 50059. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 450 undefin ed on input line 50059. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 450 undefined on input line 50066. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 450 undefi ned on input line 50066. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 450 u ndefined on input line 50066. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 450 undefin ed on input line 50066. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 450 undefined on input line 50068. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 450 undefi ned on input line 50068. LaTeX Warning: Hyper reference `reference-manual/file-formats:itp' on page 450 undefined on input line 50068. LaTeX Warning: Reference `reference-manual/file-formats:itp' on page 450 undefi ned on input line 50068. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 450 undefined on input line 50073. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 450 undefi ned on input line 50073. [450] LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 451 undefined on input line 50116. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 451 undef ined on input line 50116. LaTeX Warning: Hyper reference `reference-manual/functions/restraints:positionr estraint' on page 451 undefined on input line 50117. LaTeX Warning: Reference `reference-manual/functions/restraints:positionrestrai nt' on page 451 undefined on input line 50117. LaTeX Warning: Hyper reference `reference-manual/file-formats:itp' on page 451 undefined on input line 50117. LaTeX Warning: Reference `reference-manual/file-formats:itp' on page 451 undefi ned on input line 50117. LaTeX Warning: Hyper reference `reference-manual/algorithms/free-energy-calcula tions:fecalc' on page 451 undefined on input line 50126. LaTeX Warning: Reference `reference-manual/algorithms/free-energy-calculations: fecalc' on page 451 undefined on input line 50126. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:tab-topfile1' on page 451 undefined on input line 50132. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:tab -topfile1' on page 451 undefined on input line 50132. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:tab-topfile2' on page 451 undefined on input line 50132. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:tab -topfile2' on page 451 undefined on input line 50132. LaTeX Warning: Hyper reference `reference-manual/functions/free-energy-interact ions:feia' on page 451 undefined on input line 50134. LaTeX Warning: Reference `reference-manual/functions/free-energy-interactions:f eia' on page 451 undefined on input line 50134. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:tab-topfe' on page 451 undefined on input line 50137. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:tab -topfe' on page 451 undefined on input line 50137. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 451 u ndefined on input line 50140. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 451 undefin ed on input line 50140. Underfull \hbox (badness 10000) in paragraph at lines 50166--50168 []\T1/phv/m/n/10 B-state Underfull \hbox (badness 10000) in paragraph at lines 50166--50168 \T1/phv/m/n/10 atom Underfull \hbox (badness 10000) in paragraph at lines 50172--50174 []\T1/phv/m/n/10 A-state Underfull \hbox (badness 10000) in paragraph at lines 50172--50174 \T1/phv/m/n/10 atom Underfull \hbox (badness 10000) detected at line 50175 \T1/phv/m/n/10 atom Underfull \hbox (badness 10000) detected at line 50175 []\T1/phv/m/n/10 A-state Underfull \hbox (badness 10000) detected at line 50175 \T1/phv/m/n/10 atom Underfull \hbox (badness 10000) detected at line 50175 []\T1/phv/m/n/10 B-state Underfull \hbox (badness 10000) in paragraph at lines 50198--50201 []\T1/phv/m/n/10 ex-pected Underfull \hbox (badness 10000) detected at line 50202 []\T1/phv/m/n/10 ex-pected [451] [452] LaTeX Warning: Hyper reference `reference-manual/special/pulling:pull' on page 453 undefined on input line 50568. LaTeX Warning: Reference `reference-manual/special/pulling:pull' on page 453 un defined on input line 50568. LaTeX Warning: Hyper reference `reference-manual/topologies/molecule-definition :excl' on page 453 undefined on input line 50576. LaTeX Warning: Reference `reference-manual/topologies/molecule-definition:excl' on page 453 undefined on input line 50576. [453] LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 454 undefined on input line 50617. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 454 undefi ned on input line 50617. [454] LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 455 undefined on input line 50679. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 455 undef ined on input line 50679. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:topfile' on page 455 undefined on input line 50759. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:top file' on page 455 undefined on input line 50759. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 455 undefined on input line 50763. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 455 undef ined on input line 50763. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 455 undefined on input line 50764. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 455 undefi ned on input line 50764. LaTeX Warning: Hyper reference `reference-manual/file-formats:hdb' on page 455 undefined on input line 50765. LaTeX Warning: Reference `reference-manual/file-formats:hdb' on page 455 undefi ned on input line 50765. LaTeX Warning: Hyper reference `reference-manual/file-formats:atp' on page 455 undefined on input line 50768. LaTeX Warning: Reference `reference-manual/file-formats:atp' on page 455 undefi ned on input line 50768. LaTeX Warning: Hyper reference `reference-manual/topologies/pdb2gmx-input-files :pdb2gmxfiles' on page 455 undefined on input line 50769. LaTeX Warning: Reference `reference-manual/topologies/pdb2gmx-input-files:pdb2g mxfiles' on page 455 undefined on input line 50769. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 455 undefined on input line 50778. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 455 undefi ned on input line 50778. LaTeX Warning: Hyper reference `reference-manual/topologies/topology-file-forma ts:topfile' on page 455 undefined on input line 50779. LaTeX Warning: Reference `reference-manual/topologies/topology-file-formats:top file' on page 455 undefined on input line 50779. [455] [456] LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 457 undefined on input line 50822. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 457 undefi ned on input line 50822. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 457 u ndefined on input line 50823. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 457 undefin ed on input line 50823. LaTeX Warning: Hyper reference `onlinehelp/gmx-convert-tpr:gmx-convert-tpr' on page 457 undefined on input line 50823. LaTeX Warning: Reference `onlinehelp/gmx-convert-tpr:gmx-convert-tpr' on page 4 57 undefined on input line 50823. LaTeX Warning: Hyper reference `reference-manual/file-formats:m2p' on page 457 undefined on input line 50826. LaTeX Warning: Reference `reference-manual/file-formats:m2p' on page 457 undefi ned on input line 50826. LaTeX Warning: Hyper reference `onlinehelp/gmx-xpm2ps:gmx-xpm2ps' on page 457 u ndefined on input line 50827. LaTeX Warning: Reference `onlinehelp/gmx-xpm2ps:gmx-xpm2ps' on page 457 undefin ed on input line 50827. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 457 undefined on input line 50835. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 457 undefi ned on input line 50835. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 457 undefined on input line 50839. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 457 undefi ned on input line 50839. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 457 undefined on input line 50843. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 457 undefi ned on input line 50843. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 457 undefined on input line 50847. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 457 undefi ned on input line 50847. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 457 undefined on input line 50847. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 457 undefi ned on input line 50847. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 457 undefined on input line 50847. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 457 undefi ned on input line 50847. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 457 undefined on input line 50847. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 457 undefi ned on input line 50847. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 457 undefined on input line 50857. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 457 undefi ned on input line 50857. LaTeX Warning: Hyper reference `reference-manual/file-formats:itp' on page 457 undefined on input line 50861. LaTeX Warning: Reference `reference-manual/file-formats:itp' on page 457 undefi ned on input line 50861. LaTeX Warning: Hyper reference `reference-manual/file-formats:rtp' on page 457 undefined on input line 50865. LaTeX Warning: Reference `reference-manual/file-formats:rtp' on page 457 undefi ned on input line 50865. LaTeX Warning: Hyper reference `reference-manual/file-formats:ndx' on page 457 undefined on input line 50869. LaTeX Warning: Reference `reference-manual/file-formats:ndx' on page 457 undefi ned on input line 50869. LaTeX Warning: Hyper reference `reference-manual/file-formats:n2t' on page 457 undefined on input line 50873. LaTeX Warning: Reference `reference-manual/file-formats:n2t' on page 457 undefi ned on input line 50873. LaTeX Warning: Hyper reference `reference-manual/file-formats:atp' on page 457 undefined on input line 50877. LaTeX Warning: Reference `reference-manual/file-formats:atp' on page 457 undefi ned on input line 50877. LaTeX Warning: Hyper reference `reference-manual/file-formats:r2b' on page 457 undefined on input line 50881. LaTeX Warning: Reference `reference-manual/file-formats:r2b' on page 457 undefi ned on input line 50881. LaTeX Warning: Hyper reference `reference-manual/file-formats:arn' on page 457 undefined on input line 50885. LaTeX Warning: Reference `reference-manual/file-formats:arn' on page 457 undefi ned on input line 50885. LaTeX Warning: Hyper reference `reference-manual/file-formats:hdb' on page 457 undefined on input line 50889. LaTeX Warning: Reference `reference-manual/file-formats:hdb' on page 457 undefi ned on input line 50889. LaTeX Warning: Hyper reference `reference-manual/file-formats:vsd' on page 457 undefined on input line 50893. LaTeX Warning: Reference `reference-manual/file-formats:vsd' on page 457 undefi ned on input line 50893. LaTeX Warning: Hyper reference `reference-manual/file-formats:tdb' on page 457 undefined on input line 50897. LaTeX Warning: Reference `reference-manual/file-formats:tdb' on page 457 undefi ned on input line 50897. [457] LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 458 undefined on input line 50906. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 458 undefi ned on input line 50906. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 458 undefined on input line 50915. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 458 undefi ned on input line 50915. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 458 undefined on input line 50919. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 458 undefi ned on input line 50919. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 458 undefined on input line 50923. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 458 undefi ned on input line 50923. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 458 undefined on input line 50927. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 458 undefi ned on input line 50927. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 458 undefined on input line 50931. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 458 undefi ned on input line 50931. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 458 undefined on input line 50935. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 458 undefi ned on input line 50935. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 458 undefined on input line 50940. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 458 undefi ned on input line 50940. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 458 undefined on input line 50940. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 458 undefi ned on input line 50940. LaTeX Warning: Hyper reference `reference-manual/file-formats:tng' on page 458 undefined on input line 50944. LaTeX Warning: Reference `reference-manual/file-formats:tng' on page 458 undefi ned on input line 50944. LaTeX Warning: Hyper reference `reference-manual/file-formats:xtc' on page 458 undefined on input line 50944. LaTeX Warning: Reference `reference-manual/file-formats:xtc' on page 458 undefi ned on input line 50944. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 458 undefined on input line 50944. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 458 undefi ned on input line 50944. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 458 undefined on input line 50944. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 458 undefi ned on input line 50944. LaTeX Warning: Hyper reference `reference-manual/file-formats:g96' on page 458 undefined on input line 50944. LaTeX Warning: Reference `reference-manual/file-formats:g96' on page 458 undefi ned on input line 50944. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 458 undefined on input line 50944. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 458 undefi ned on input line 50944. LaTeX Warning: Hyper reference `reference-manual/file-formats:ene' on page 458 undefined on input line 50952. LaTeX Warning: Reference `reference-manual/file-formats:ene' on page 458 undefi ned on input line 50952. LaTeX Warning: Hyper reference `reference-manual/file-formats:edr' on page 458 undefined on input line 50956. LaTeX Warning: Reference `reference-manual/file-formats:edr' on page 458 undefi ned on input line 50956. LaTeX Warning: Hyper reference `reference-manual/file-formats:edr' on page 458 undefined on input line 50961. LaTeX Warning: Reference `reference-manual/file-formats:edr' on page 458 undefi ned on input line 50961. LaTeX Warning: Hyper reference `reference-manual/file-formats:ene' on page 458 undefined on input line 50961. LaTeX Warning: Reference `reference-manual/file-formats:ene' on page 458 undefi ned on input line 50961. LaTeX Warning: Hyper reference `reference-manual/file-formats:dat' on page 458 undefined on input line 50969. LaTeX Warning: Reference `reference-manual/file-formats:dat' on page 458 undefi ned on input line 50969. LaTeX Warning: Hyper reference `reference-manual/file-formats:edi' on page 458 undefined on input line 50973. LaTeX Warning: Reference `reference-manual/file-formats:edi' on page 458 undefi ned on input line 50973. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 458 und efined on input line 50974. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 458 undefined on input line 50974. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 458 undefined on input line 50977. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 458 undefi ned on input line 50977. LaTeX Warning: Hyper reference `reference-manual/file-formats:log' on page 458 undefined on input line 50981. LaTeX Warning: Reference `reference-manual/file-formats:log' on page 458 undefi ned on input line 50981. LaTeX Warning: Hyper reference `reference-manual/file-formats:mtx' on page 458 undefined on input line 50985. LaTeX Warning: Reference `reference-manual/file-formats:mtx' on page 458 undefi ned on input line 50985. LaTeX Warning: Hyper reference `reference-manual/file-formats:out' on page 458 undefined on input line 50989. LaTeX Warning: Reference `reference-manual/file-formats:out' on page 458 undefi ned on input line 50989. LaTeX Warning: Hyper reference `reference-manual/file-formats:tex' on page 458 undefined on input line 50993. LaTeX Warning: Reference `reference-manual/file-formats:tex' on page 458 undefi ned on input line 50993. LaTeX Warning: Hyper reference `reference-manual/file-formats:xpm' on page 458 undefined on input line 50997. LaTeX Warning: Reference `reference-manual/file-formats:xpm' on page 458 undefi ned on input line 50997. LaTeX Warning: Hyper reference `onlinehelp/gmx-xpm2ps:gmx-xpm2ps' on page 458 u ndefined on input line 50998. LaTeX Warning: Reference `onlinehelp/gmx-xpm2ps:gmx-xpm2ps' on page 458 undefin ed on input line 50998. LaTeX Warning: Hyper reference `reference-manual/file-formats:eps' on page 458 undefined on input line 50998. LaTeX Warning: Reference `reference-manual/file-formats:eps' on page 458 undefi ned on input line 50998. LaTeX Warning: Hyper reference `reference-manual/file-formats:xvg' on page 458 undefined on input line 51001. LaTeX Warning: Reference `reference-manual/file-formats:xvg' on page 458 undefi ned on input line 51001. [458] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 459 und efined on input line 51035. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 459 undefined on input line 51035. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 459 und efined on input line 51050. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 459 undefined on input line 51050. LaTeX Warning: Hyper reference `onlinehelp/gmx-energy:gmx-energy' on page 459 u ndefined on input line 51063. LaTeX Warning: Reference `onlinehelp/gmx-energy:gmx-energy' on page 459 undefin ed on input line 51063. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 459 und efined on input line 51070. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 459 undefined on input line 51070. LaTeX Warning: Hyper reference `reference-manual/file-formats:edr' on page 459 undefined on input line 51074. LaTeX Warning: Reference `reference-manual/file-formats:edr' on page 459 undefi ned on input line 51074. LaTeX Warning: Hyper reference `onlinehelp/gmx-eneconv:gmx-eneconv' on page 459 undefined on input line 51075. LaTeX Warning: Reference `onlinehelp/gmx-eneconv:gmx-eneconv' on page 459 undef ined on input line 51075. LaTeX Warning: Hyper reference `onlinehelp/gmx-energy:gmx-energy' on page 459 u ndefined on input line 51078. LaTeX Warning: Reference `onlinehelp/gmx-energy:gmx-energy' on page 459 undefin ed on input line 51078. LaTeX Warning: Hyper reference `onlinehelp/gmx-xpm2ps:gmx-xpm2ps' on page 459 u ndefined on input line 51086. LaTeX Warning: Reference `onlinehelp/gmx-xpm2ps:gmx-xpm2ps' on page 459 undefin ed on input line 51086. [459 <./plotje.png>] [460] LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 461 undefined on input line 51256. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 461 undef ined on input line 51256. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 461 undefined on input line 51265. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 461 undefi ned on input line 51265. LaTeX Warning: Hyper reference `onlinehelp/gmx-xpm2ps:gmx-xpm2ps' on page 461 u ndefined on input line 51279. LaTeX Warning: Reference `onlinehelp/gmx-xpm2ps:gmx-xpm2ps' on page 461 undefin ed on input line 51279. LaTeX Warning: Hyper reference `onlinehelp/gmx-xpm2ps:gmx-xpm2ps' on page 461 u ndefined on input line 51281. LaTeX Warning: Reference `onlinehelp/gmx-xpm2ps:gmx-xpm2ps' on page 461 undefin ed on input line 51281. [461] LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 462 u ndefined on input line 51331. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 462 undefin ed on input line 51331. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 462 u ndefined on input line 51376. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 462 undefin ed on input line 51376. [462] LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 463 undefined on input line 51390. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 463 undefi ned on input line 51390. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 463 und efined on input line 51392. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 463 undefined on input line 51392. LaTeX Warning: Hyper reference `onlinehelp/gmx-nmeig:gmx-nmeig' on page 463 und efined on input line 51393. LaTeX Warning: Reference `onlinehelp/gmx-nmeig:gmx-nmeig' on page 463 undefined on input line 51393. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 463 u ndefined on input line 51401. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 463 undefin ed on input line 51401. LaTeX Warning: Hyper reference `onlinehelp/gmx-make_ndx:gmx-make-ndx' on page 4 63 undefined on input line 51429. LaTeX Warning: Reference `onlinehelp/gmx-make_ndx:gmx-make-ndx' on page 463 und efined on input line 51429. LaTeX Warning: Hyper reference `onlinehelp/gmx-x2top:gmx-x2top' on page 463 und efined on input line 51437. LaTeX Warning: Reference `onlinehelp/gmx-x2top:gmx-x2top' on page 463 undefined on input line 51437. [463] LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 464 undefined on input line 51496. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 464 undefi ned on input line 51496. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 464 undefined on input line 51527. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 464 undef ined on input line 51527. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 464 undefined on input line 51528. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 464 undefi ned on input line 51528. LaTeX Warning: Hyper reference `reference-manual/file-formats:itp' on page 464 undefined on input line 51533. LaTeX Warning: Reference `reference-manual/file-formats:itp' on page 464 undefi ned on input line 51533. LaTeX Warning: Hyper reference `reference-manual/file-formats:top' on page 464 undefined on input line 51536. LaTeX Warning: Reference `reference-manual/file-formats:top' on page 464 undefi ned on input line 51536. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 464 undefined on input line 51540. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 464 undef ined on input line 51540. LaTeX Warning: Hyper reference `reference-manual/file-formats:itp' on page 464 undefined on input line 51542. LaTeX Warning: Reference `reference-manual/file-formats:itp' on page 464 undefi ned on input line 51542. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 464 undefined on input line 51545. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 464 undef ined on input line 51545. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 464 undefined on input line 51552. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 464 undef ined on input line 51552. [464] LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 465 undefined on input line 51653. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 465 undefi ned on input line 51653. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 465 und efined on input line 51654. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 465 undefined on input line 51654. LaTeX Warning: Hyper reference `onlinehelp/gmx-dump:gmx-dump' on page 465 undef ined on input line 51656. LaTeX Warning: Reference `onlinehelp/gmx-dump:gmx-dump' on page 465 undefined o n input line 51656. LaTeX Warning: Hyper reference `onlinehelp/gmx-dump:gmx-dump' on page 465 undef ined on input line 51658. LaTeX Warning: Reference `onlinehelp/gmx-dump:gmx-dump' on page 465 undefined o n input line 51658. [465] LaTeX Warning: Hyper reference `onlinehelp/gmx-check:gmx-check' on page 466 und efined on input line 51672. LaTeX Warning: Reference `onlinehelp/gmx-check:gmx-check' on page 466 undefined on input line 51672. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 466 u ndefined on input line 51680. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 466 undefin ed on input line 51680. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 466 undefined on input line 51681. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 466 undefi ned on input line 51681. [466] LaTeX Warning: Hyper reference `onlinehelp/gmx-dump:gmx-dump' on page 467 undef ined on input line 51783. LaTeX Warning: Reference `onlinehelp/gmx-dump:gmx-dump' on page 467 undefined o n input line 51783. LaTeX Warning: Hyper reference `onlinehelp/gmx-check:gmx-check' on page 467 und efined on input line 51796. LaTeX Warning: Reference `onlinehelp/gmx-check:gmx-check' on page 467 undefined on input line 51796. [467] LaTeX Warning: Hyper reference `onlinehelp/gmx-dump:gmx-dump' on page 468 undef ined on input line 51806. LaTeX Warning: Reference `onlinehelp/gmx-dump:gmx-dump' on page 468 undefined o n input line 51806. LaTeX Warning: Hyper reference `onlinehelp/gmx-check:gmx-check' on page 468 und efined on input line 51823. LaTeX Warning: Reference `onlinehelp/gmx-check:gmx-check' on page 468 undefined on input line 51823. LaTeX Warning: Hyper reference `onlinehelp/gmx-xpm2ps:gmx-xpm2ps' on page 468 u ndefined on input line 51852. LaTeX Warning: Reference `onlinehelp/gmx-xpm2ps:gmx-xpm2ps' on page 468 undefin ed on input line 51852. [468] [469] [470 <./xvgr.png>] LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 471 undefined on input line 52051. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 471 undefi ned on input line 52051. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 471 undefined on input line 52055. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 471 undefi ned on input line 52055. LaTeX Warning: Hyper reference `reference-manual/special/free-energy-implementa tion:figlambdaval' on page 471 undefined on input line 52095. LaTeX Warning: Reference `reference-manual/special/free-energy-implementation:f iglambdaval' on page 471 undefined on input line 52095. [471 <./lambda-values.pdf>] LaTeX Warning: Hyper reference `reference-manual/references:refrmneumann1980a' on page 472 undefined on input line 52201. LaTeX Warning: Reference `reference-manual/references:refrmneumann1980a' on pag e 472 undefined on input line 52201. [472] LaTeX Warning: Hyper reference `reference-manual/references:refjarzynski1997a' on page 473 undefined on input line 52229. LaTeX Warning: Reference `reference-manual/references:refjarzynski1997a' on pag e 473 undefined on input line 52229. LaTeX Warning: Hyper reference `reference-manual/special/pulling:transformation coord' on page 473 undefined on input line 52248. LaTeX Warning: Reference `reference-manual/special/pulling:transformationcoord' on page 473 undefined on input line 52248. LaTeX Warning: Hyper reference `reference-manual/special/awh::doc' on page 473 undefined on input line 52306. LaTeX Warning: Reference `reference-manual/special/awh::doc' on page 473 undefi ned on input line 52306. [473 <./pull.pdf>] LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 474 undefined on input line 52313. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 474 undefi ned on input line 52313. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 474 undefined on input line 52347. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 474 undefi ned on input line 52347. LaTeX Warning: Hyper reference `reference-manual/references:refengin2010a' on p age 474 undefined on input line 52405. LaTeX Warning: Reference `reference-manual/references:refengin2010a' on page 47 4 undefined on input line 52405. [474] LaTeX Warning: Hyper reference `reference-manual/special/pulling:fig-pulldirrel ' on page 475 undefined on input line 52450. LaTeX Warning: Reference `reference-manual/special/pulling:fig-pulldirrel' on p age 475 undefined on input line 52450. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 475 undefined on input line 52476. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 475 undefi ned on input line 52476. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 475 undefined on input line 52490. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 475 undefi ned on input line 52490. [475 <./pullref.pdf>] LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 476 undefined on input line 52524. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 476 undefi ned on input line 52524. [476 <./pulldirrel.pdf>] LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 477 undefined on input line 52591. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 477 undefi ned on input line 52591. LaTeX Warning: Hyper reference `reference-manual/special/free-energy-pmf:fepmf' on page 477 undefined on input line 52594. LaTeX Warning: Reference `reference-manual/special/free-energy-pmf:fepmf' on pa ge 477 undefined on input line 52594. [477] LaTeX Warning: Hyper reference `reference-manual/references:reflidmar2012' on p age 478 undefined on input line 52606. LaTeX Warning: Reference `reference-manual/references:reflidmar2012' on page 47 8 undefined on input line 52606. LaTeX Warning: Hyper reference `reference-manual/references:reflindahl2014accel erated' on page 478 undefined on input line 52607. LaTeX Warning: Reference `reference-manual/references:reflindahl2014accelerated ' on page 478 undefined on input line 52607. LaTeX Warning: Hyper reference `reference-manual/references:refwang2001efficien t' on page 478 undefined on input line 52612. LaTeX Warning: Reference `reference-manual/references:refwang2001efficient' on page 478 undefined on input line 52612. LaTeX Warning: Hyper reference `reference-manual/references:refhuber1994local' on page 478 undefined on input line 52613. LaTeX Warning: Reference `reference-manual/references:refhuber1994local' on pag e 478 undefined on input line 52613. LaTeX Warning: Hyper reference `reference-manual/references:reflaio2002escaping ' on page 478 undefined on input line 52614. LaTeX Warning: Reference `reference-manual/references:reflaio2002escaping' on p age 478 undefined on input line 52614. LaTeX Warning: Hyper reference `reference-manual/references:reflundborg2021' on page 478 undefined on input line 52625. LaTeX Warning: Reference `reference-manual/references:reflundborg2021' on page 478 undefined on input line 52625. LaTeX Warning: Hyper reference `reference-manual/references:reflyubartsev1992' on page 478 undefined on input line 52632. LaTeX Warning: Reference `reference-manual/references:reflyubartsev1992' on pag e 478 undefined on input line 52632. LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhplambda' o n page 478 undefined on input line 52668. LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhplambda' o n page 478 undefined on input line 52697. LaTeX Warning: Hyper reference `reference-manual/special/awh:awhtargets' on pag e 478 undefined on input line 52699. LaTeX Warning: Reference `reference-manual/special/awh:awhtargets' on page 478 undefined on input line 52699. LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhplambda' o n page 478 undefined on input line 52700. [478] LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhdfnaive' o n page 479 undefined on input line 52720. LaTeX Warning: Hyper reference `reference-manual/special/awh:awhinitialstage' o n page 479 undefined on input line 52729. LaTeX Warning: Reference `reference-manual/special/awh:awhinitialstage' on page 479 undefined on input line 52729. LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhgrhofrelat ion' on page 479 undefined on input line 52739. LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhplambda' o n page 479 undefined on input line 52742. LaTeX Warning: Reference `equation:reference-manual/special/awh:eqnawhbasic' on page 479 undefined on input line 52747. LaTeX Warning: Hyper reference `reference-manual/references:reflindahl2014accel erated' on page 479 undefined on input line 52750. LaTeX Warning: Reference `reference-manual/references:reflindahl2014accelerated ' on page 479 undefined on input line 52750. LaTeX Warning: Hyper reference `reference-manual/references:reflindahl2014accel erated' on page 479 undefined on input line 52768. LaTeX Warning: Reference `reference-manual/references:reflindahl2014accelerated ' on page 479 undefined on input line 52768. LaTeX Warning: Hyper reference `reference-manual/special/awh:awhreweight' on pa ge 479 undefined on input line 52769. LaTeX Warning: Reference `reference-manual/special/awh:awhreweight' on page 479 undefined on input line 52769. LaTeX Warning: Hyper reference `reference-manual/special/awh:fig-awhbiasevoluti on1' on page 479 undefined on input line 52770. LaTeX Warning: Reference `reference-manual/special/awh:fig-awhbiasevolution1' o n page 479 undefined on input line 52770. LaTeX Warning: Hyper reference `reference-manual/special/awh:awhusage' on page 479 undefined on input line 52771. LaTeX Warning: Reference `reference-manual/special/awh:awhusage' on page 479 un defined on input line 52771. LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhomega' on page 479 undefined on input line 52781. LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhpxlambda' on page 479 undefined on input line 52790. LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhwupdate' o n page 479 undefined on input line 52852. LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhwupdate' o n page 479 undefined on input line 52857. LaTeX Warning: Hyper reference `reference-manual/references:refwang2001efficien t' on page 479 undefined on input line 52858. LaTeX Warning: Reference `reference-manual/references:refwang2001efficient' on page 479 undefined on input line 52858. [479] [480 <./awh-traj.pdf> <./awh-invN.pdf pdfTeX warning: /usr/bin/pdflatex (file ./awh-invN.pdf): PDF inclusion: multipl e pdfs with page group included in a single page >] [481 <./awh-sampleweights.pdf> <./awh-pmfs.pdf pdfTeX warning: /usr/bin/pdflatex (file ./awh-pmfs.pdf): PDF inclusion: multipl e pdfs with page group included in a single page >] LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhcovering' on page 482 undefined on input line 52865. LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhdfsize' on page 482 undefined on input line 52871. LaTeX Warning: Hyper reference `reference-manual/special/awh:fig-awhbiasevoluti on1' on page 482 undefined on input line 52873. LaTeX Warning: Reference `reference-manual/special/awh:fig-awhbiasevolution1' o n page 482 undefined on input line 52873. LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhgrhofrelat ion' on page 482 undefined on input line 52878. LaTeX Warning: Hyper reference `reference-manual/special/awh:fig-awhbiasevoluti on1' on page 482 undefined on input line 52888. LaTeX Warning: Reference `reference-manual/special/awh:fig-awhbiasevolution1' o n page 482 undefined on input line 52888. LaTeX Warning: Hyper reference `reference-manual/references:refbelardinelli2007 fast' on page 482 undefined on input line 52923. LaTeX Warning: Reference `reference-manual/references:refbelardinelli2007fast' on page 482 undefined on input line 52923. LaTeX Warning: Hyper reference `reference-manual/references:reflindahl2014accel erated' on page 482 undefined on input line 52928. LaTeX Warning: Reference `reference-manual/references:reflindahl2014accelerated ' on page 482 undefined on input line 52928. LaTeX Warning: Hyper reference `reference-manual/special/awh:fig-awhbiasevoluti on1' on page 482 undefined on input line 52939. LaTeX Warning: Reference `reference-manual/special/awh:fig-awhbiasevolution1' o n page 482 undefined on input line 52939. LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhwupdate' o n page 482 undefined on input line 52963. [482] LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhgrhofrelat ion' on page 483 undefined on input line 53007. LaTeX Warning: Hyper reference `reference-manual/references:refbarducci2008well ' on page 483 undefined on input line 53016. LaTeX Warning: Reference `reference-manual/references:refbarducci2008well' on p age 483 undefined on input line 53016. LaTeX Warning: Hyper reference `reference-manual/references:reflindahl2014accel erated' on page 483 undefined on input line 53017. LaTeX Warning: Reference `reference-manual/references:reflindahl2014accelerated ' on page 483 undefined on input line 53017. LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhwupdate' o n page 483 undefined on input line 53026. LaTeX Warning: Hyper reference `reference-manual/special/awh:awhinitialstage' o n page 483 undefined on input line 53042. LaTeX Warning: Reference `reference-manual/special/awh:awhinitialstage' on page 483 undefined on input line 53042. LaTeX Warning: Hyper reference `reference-manual/special/awh:awhfriction' on pa ge 483 undefined on input line 53061. LaTeX Warning: Reference `reference-manual/special/awh:awhfriction' on page 483 undefined on input line 53061. LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhsqrtmetric ' on page 483 undefined on input line 53063. [483] LaTeX Warning: Hyper reference `reference-manual/special/awh:awhinitialstage' o n page 484 undefined on input line 53076. LaTeX Warning: Reference `reference-manual/special/awh:awhinitialstage' on page 484 undefined on input line 53076. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-target-metric-s caling-limit' on page 484 undefined on input line 53089. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-target-metric-scaling -limit' on page 484 undefined on input line 53089. LaTeX Warning: Hyper reference `reference-manual/references:reflundborg2023' on page 484 undefined on input line 53093. LaTeX Warning: Reference `reference-manual/references:reflundborg2023' on page 484 undefined on input line 53093. LaTeX Warning: Hyper reference `reference-manual/special/awh:awhinitialstage' o n page 484 undefined on input line 53117. LaTeX Warning: Reference `reference-manual/special/awh:awhinitialstage' on page 484 undefined on input line 53117. LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhcovering' on page 484 undefined on input line 53144. LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhcovering' on page 484 undefined on input line 53155. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh-share-multisim' on page 484 undefined on input line 53163. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh-share-multisim' on pag e 484 undefined on input line 53163. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-awh1-share-group' on page 484 undefined on input line 53164. LaTeX Warning: Reference `user-guide/mdp-options:mdp-awh1-share-group' on page 484 undefined on input line 53164. [484] LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhbiaspotent ial' on page 485 undefined on input line 53182. LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhunbias' on page 485 undefined on input line 53205. LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhunbias' on page 485 undefined on input line 53211. LaTeX Warning: Hyper reference `reference-manual/references:reflindahl2017seque nce' on page 485 undefined on input line 53212. LaTeX Warning: Reference `reference-manual/references:reflindahl2017sequence' o n page 485 undefined on input line 53212. LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhomega' on page 485 undefined on input line 53238. LaTeX Warning: Hyper reference `reference-manual/references:reflindahl2018' on page 485 undefined on input line 53240. LaTeX Warning: Reference `reference-manual/references:reflindahl2018' on page 4 85 undefined on input line 53240. LaTeX Warning: Hyper reference `reference-manual/references:refsivak2012thermod ynamic' on page 485 undefined on input line 53240. LaTeX Warning: Reference `reference-manual/references:refsivak2012thermodynamic ' on page 485 undefined on input line 53240. LaTeX Warning: Hyper reference `reference-manual/file-formats:edr' on page 485 undefined on input line 53275. LaTeX Warning: Reference `reference-manual/file-formats:edr' on page 485 undefi ned on input line 53275. LaTeX Warning: Hyper reference `onlinehelp/gmx-awh:gmx-awh' on page 485 undefin ed on input line 53278. LaTeX Warning: Reference `onlinehelp/gmx-awh:gmx-awh' on page 485 undefined on input line 53278. LaTeX Warning: Hyper reference `reference-manual/file-formats:log' on page 485 undefined on input line 53280. LaTeX Warning: Reference `reference-manual/file-formats:log' on page 485 undefi ned on input line 53280. [485] LaTeX Warning: Hyper reference `reference-manual/references:reflindahl2014accel erated' on page 486 undefined on input line 53292. LaTeX Warning: Reference `reference-manual/references:reflindahl2014accelerated ' on page 486 undefined on input line 53292. LaTeX Warning: Hyper reference `onlinehelp/gmx-awh:gmx-awh' on page 486 undefin ed on input line 53324. LaTeX Warning: Reference `onlinehelp/gmx-awh:gmx-awh' on page 486 undefined on input line 53324. LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhrhocut' on page 486 undefined on input line 53372. LaTeX Warning: Hyper reference `reference-manual/special/awh:awhreweight' on pa ge 486 undefined on input line 53380. LaTeX Warning: Reference `reference-manual/special/awh:awhreweight' on page 486 undefined on input line 53380. LaTeX Warning: Hyper reference `reference-manual/special/awh:awhfriction' on pa ge 486 undefined on input line 53389. LaTeX Warning: Reference `reference-manual/special/awh:awhfriction' on page 486 undefined on input line 53389. LaTeX Warning: Reference `equation:reference-manual/special/awh:eqawhsqrtmetric ' on page 486 undefined on input line 53391. LaTeX Warning: Hyper reference `onlinehelp/gmx-awh:gmx-awh' on page 486 undefin ed on input line 53392. LaTeX Warning: Reference `onlinehelp/gmx-awh:gmx-awh' on page 486 undefined on input line 53392. [486] LaTeX Warning: Hyper reference `reference-manual/references:refkutzner2011' on page 487 undefined on input line 53407. LaTeX Warning: Reference `reference-manual/references:refkutzner2011' on page 4 87 undefined on input line 53407. LaTeX Warning: Hyper reference `reference-manual/special/enforced-rotation:fig- rotation' on page 487 undefined on input line 53457. LaTeX Warning: Reference `reference-manual/special/enforced-rotation:fig-rotati on' on page 487 undefined on input line 53457. LaTeX Warning: Hyper reference `reference-manual/special/enforced-rotation:fig- equipotential' on page 487 undefined on input line 53493. LaTeX Warning: Reference `reference-manual/special/enforced-rotation:fig-equipo tential' on page 487 undefined on input line 53493. [487 <./rotation.pdf>] [488 <./equipotential.pdf>] LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotiso' on page 489 undefined on input line 53545. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotisopf' on page 489 undefined on input line 53545. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotpm' on page 489 undefined on input line 53587. [489 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.34 2}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.53605 \subsubsection{Radial Motion Potential} ] LaTeX Warning: Hyper reference `reference-manual/special/enforced-rotation:fig- equipotential' on page 490 undefined on input line 53616. LaTeX Warning: Reference `reference-manual/special/enforced-rotation:fig-equipo tential' on page 490 undefined on input line 53616. LaTeX Warning: Hyper reference `reference-manual/special/enforced-rotation:fig- equipotential' on page 490 undefined on input line 53672. LaTeX Warning: Reference `reference-manual/special/enforced-rotation:fig-equipo tential' on page 490 undefined on input line 53672. LaTeX Warning: Hyper reference `reference-manual/special/enforced-rotation:fig- equipotential' on page 490 undefined on input line 53677. LaTeX Warning: Reference `reference-manual/special/enforced-rotation:fig-equipo tential' on page 490 undefined on input line 53677. LaTeX Warning: Hyper reference `reference-manual/special/enforced-rotation:fig- equipotential' on page 490 undefined on input line 53699. LaTeX Warning: Reference `reference-manual/special/enforced-rotation:fig-equipo tential' on page 490 undefined on input line 53699. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotrm2' on page 490 undefined on input line 53700. LaTeX Warning: Hyper reference `reference-manual/special/enforced-rotation:fig- equipotential' on page 490 undefined on input line 53703. LaTeX Warning: Reference `reference-manual/special/enforced-rotation:fig-equipo tential' on page 490 undefined on input line 53703. [490] LaTeX Warning: Hyper reference `reference-manual/special/enforced-rotation:fig- rotation' on page 491 undefined on input line 53775. LaTeX Warning: Reference `reference-manual/special/enforced-rotation:fig-rotati on' on page 491 undefined on input line 53775. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotrmpf' on page 491 undefined on input line 53780. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotrm2pf' on page 491 undefined on input line 53780. LaTeX Warning: Hyper reference `reference-manual/special/enforced-rotation:fig- rotation' on page 491 undefined on input line 53782. LaTeX Warning: Reference `reference-manual/special/enforced-rotation:fig-rotati on' on page 491 undefined on input line 53782. LaTeX Warning: Hyper reference `reference-manual/special/enforced-rotation:fig- rotation' on page 491 undefined on input line 53786. LaTeX Warning: Reference `reference-manual/special/enforced-rotation:fig-rotati on' on page 491 undefined on input line 53786. LaTeX Warning: Hyper reference `reference-manual/special/enforced-rotation:fig- gaussian' on page 491 undefined on input line 53825. LaTeX Warning: Reference `reference-manual/special/enforced-rotation:fig-gaussi an' on page 491 undefined on input line 53825. [491 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.35 7}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.53857 \end{equation} ] LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotrmpf' on page 492 undefined on input line 53870. LaTeX Warning: Hyper reference `reference-manual/special/enforced-rotation:fig- equipotential' on page 492 undefined on input line 53870. LaTeX Warning: Reference `reference-manual/special/enforced-rotation:fig-equipo tential' on page 492 undefined on input line 53870. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotrmpf' on page 492 undefined on input line 53888. [492 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.36 6}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.53944 \end{equation} <./gaussians.pdf>] LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotflexforce' on page 493 undefined on input line 53953. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotrm2pf' on page 493 undefined on input line 53960. LaTeX Warning: Hyper reference `reference-manual/special/enforced-rotation:fig- equipotential' on page 493 undefined on input line 53962. LaTeX Warning: Reference `reference-manual/special/enforced-rotation:fig-equipo tential' on page 493 undefined on input line 53962. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qntrafo' on page 493 undefined on input line 54016. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 493 undefined on input line 54034. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 493 undefi ned on input line 54034. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 493 undefined on input line 54036. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 493 undefi ned on input line 54036. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 493 u ndefined on input line 54036. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 493 undefin ed on input line 54036. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 493 undefined on input line 54038. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 493 undefi ned on input line 54038. LaTeX Warning: Hyper reference `reference-manual/special/enforced-rotation:tab- vars' on page 493 undefined on input line 54041. LaTeX Warning: Reference `reference-manual/special/enforced-rotation:tab-vars' on page 493 undefined on input line 54041. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 493 undefined on input line 54041. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 493 undefi ned on input line 54041. LaTeX Warning: Hyper reference `reference-manual/special/enforced-rotation:tab- quantities' on page 493 undefined on input line 54049. LaTeX Warning: Reference `reference-manual/special/enforced-rotation:tab-quanti ties' on page 493 undefined on input line 54049. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 493 undefined on input line 54554. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 493 undefi ned on input line 54554. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotiso' on page 493 undefined on input line 54554. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotisopf' on page 493 undefined on input line 54554. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotpm' on page 493 undefined on input line 54554. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotpmpf' on page 493 undefined on input line 54554. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotrm' on page 493 undefined on input line 54554. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotrmpf' on page 493 undefined on input line 54554. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotrm2' on page 493 undefined on input line 54554. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotrm2pf' on page 493 undefined on input line 54554. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotflex' on page 493 undefined on input line 54554. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotflext' on page 493 undefined on input line 54554. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotflex2' on page 493 undefined on input line 54554. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 493 undefined on input line 54554. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 493 undefi ned on input line 54554. Overfull \hbox (1.16202pt too wide) in paragraph at lines 54554--54554 []\T1/phv/m/n/10 pivot| Underfull \hbox (badness 10000) in paragraph at lines 54554--54554 []\T1/phv/m/n/10 slab- Underfull \hbox (badness 10000) in paragraph at lines 54554--54554 []\T1/phv/m/n/10 min- Overfull \hbox (1.80867pt too wide) in paragraph at lines 54554--54554 []$[]$| Overfull \hbox (0.99873pt too wide) in paragraph at lines 54554--54554 []$[]$\T1/phv/m/n/10 /ps| Overfull \hbox (1.02318pt too wide) in paragraph at lines 54554--54554 []\T1/phv/m/n/10 nm$[]$| LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotiso' on page 493 undefined on input line 54554. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotisopf' on page 493 undefined on input line 54554. Underfull \hbox (badness 10000) in paragraph at lines 54554--54554 []\T1/ptm/m/n/10 par-al-lel mo- LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotpm' on page 493 undefined on input line 54554. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotpmpf' on page 493 undefined on input line 54554. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotrm' on page 493 undefined on input line 54554. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotrmpf' on page 493 undefined on input line 54554. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotrm2' on page 493 undefined on input line 54554. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotrm2pf' on page 493 undefined on input line 54554. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotflex' on page 493 undefined on input line 54554. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotflext' on page 493 undefined on input line 54554. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnpotflex2' on page 493 undefined on input line 54554. [493] LaTeX Warning: Hyper reference `reference-manual/special/enforced-rotation:tab- vars' on page 494 undefined on input line 54727. LaTeX Warning: Reference `reference-manual/special/enforced-rotation:tab-vars' on page 494 undefined on input line 54727. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnavangle' on page 494 undefined on input line 54727. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnrmsdfit' on page 494 undefined on input line 54727. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qndefx0' on page 494 undefined on input line 54727. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qndefy0' on page 494 undefined on input line 54727. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qntorque' on page 494 undefined on input line 54727. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qntorque' on page 494 undefined on input line 54727. LaTeX Warning: Hyper reference `reference-manual/special/enforced-rotation:tab- vars' on page 494 undefined on input line 54727. LaTeX Warning: Reference `reference-manual/special/enforced-rotation:tab-vars' on page 494 undefined on input line 54727. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnavangle' on page 494 undefined on input line 54727. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnrmsdfit' on page 494 undefined on input line 54727. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qndefx0' on page 494 undefined on input line 54727. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qndefy0' on page 494 undefined on input line 54727. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qntorque' on page 494 undefined on input line 54727. LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qntorque' on page 494 undefined on input line 54727. pdfTeX warning (ext4): destination with the same identifier (name{equation.5.37 0}) has been already used, duplicate ignored \relax l.54739 \begin{equation} \label{equation:reference-manual/special/enforced-ro... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.37 0}) has been already used, duplicate ignored \relax l.54739 \begin{equation} \label{equation:reference-manual/special/enforced-ro... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.37 0}) has been already used, duplicate ignored \relax l.54739 \begin{equation} \label{equation:reference-manual/special/enforced-ro... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.37 0}) has been already used, duplicate ignored \relax l.54739 \begin{equation} \label{equation:reference-manual/special/enforced-ro... LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnproject' on page 494 undefined on input line 54747. [494] LaTeX Warning: Reference `equation:reference-manual/special/enforced-rotation:e qnrmsdfit' on page 495 undefined on input line 54780. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 495 undefined on input line 54784. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 495 undefi ned on input line 54784. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-electric-field-x' on page 495 undefined on input line 54840. LaTeX Warning: Reference `user-guide/mdp-options:mdp-electric-field-x' on page 495 undefined on input line 54840. LaTeX Warning: Hyper reference `reference-manual/references:refcaleman2008a' on page 495 undefined on input line 54844. LaTeX Warning: Reference `reference-manual/references:refcaleman2008a' on page 495 undefined on input line 54844. LaTeX Warning: Hyper reference `reference-manual/special/electric-fields:fig-fi eld' on page 495 undefined on input line 54845. LaTeX Warning: Reference `reference-manual/special/electric-fields:fig-field' o n page 495 undefined on input line 54845. LaTeX Warning: Hyper reference `reference-manual/special/comp-electrophys:compe l' on page 495 undefined on input line 54855. LaTeX Warning: Reference `reference-manual/special/comp-electrophys:compel' on page 495 undefined on input line 54855. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 495 u ndefined on input line 54866. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 495 undefin ed on input line 54866. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 495 undefined on input line 54866. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 495 undefi ned on input line 54866. [495] LaTeX Warning: Hyper reference `reference-manual/references:refcaleman2008a' on page 496 undefined on input line 54892. LaTeX Warning: Reference `reference-manual/references:refcaleman2008a' on page 496 undefined on input line 54892. LaTeX Warning: Hyper reference `reference-manual/special/electric-fields:fig-fi eld' on page 496 undefined on input line 54894. LaTeX Warning: Reference `reference-manual/special/electric-fields:fig-field' o n page 496 undefined on input line 54894. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 496 und efined on input line 54895. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 496 undefined on input line 54895. [496 <./field.pdf>] LaTeX Warning: Hyper reference `reference-manual/references:refkutzner2011b' on page 497 undefined on input line 54956. LaTeX Warning: Reference `reference-manual/references:refkutzner2011b' on page 497 undefined on input line 54956. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 497 undefined on input line 54967. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 497 undefi ned on input line 54967. LaTeX Warning: Hyper reference `reference-manual/special/comp-electrophys:fig-c ompelsetup' on page 497 undefined on input line 54982. LaTeX Warning: Reference `reference-manual/special/comp-electrophys:fig-compels etup' on page 497 undefined on input line 54982. LaTeX Warning: Hyper reference `onlinehelp/gmx-potential:gmx-potential' on page 497 undefined on input line 55001. LaTeX Warning: Reference `onlinehelp/gmx-potential:gmx-potential' on page 497 u ndefined on input line 55001. LaTeX Warning: Hyper reference `reference-manual/special/comp-electrophys:fig-c ompelsetup' on page 497 undefined on input line 55003. LaTeX Warning: Reference `reference-manual/special/comp-electrophys:fig-compels etup' on page 497 undefined on input line 55003. [497 <./compelsetup.pdf>] LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 498 undefined on input line 55031. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 498 undefi ned on input line 55031. LaTeX Warning: Hyper reference `reference-manual/special/comp-electrophys:fig-c ompelsetup' on page 498 undefined on input line 55040. LaTeX Warning: Reference `reference-manual/special/comp-electrophys:fig-compels etup' on page 498 undefined on input line 55040. LaTeX Warning: Hyper reference `reference-manual/special/comp-electrophys:fig-c ompelsetup' on page 498 undefined on input line 55066. LaTeX Warning: Reference `reference-manual/special/comp-electrophys:fig-compels etup' on page 498 undefined on input line 55066. LaTeX Warning: Hyper reference `reference-manual/special/comp-electrophys:fig-c ompelsetup' on page 498 undefined on input line 55083. LaTeX Warning: Reference `reference-manual/special/comp-electrophys:fig-compels etup' on page 498 undefined on input line 55083. [498] LaTeX Warning: Hyper reference `onlinehelp/gmx-editconf:gmx-editconf' on page 4 99 undefined on input line 55161. LaTeX Warning: Reference `onlinehelp/gmx-editconf:gmx-editconf' on page 499 und efined on input line 55161. LaTeX Warning: Hyper reference `onlinehelp/gmx-make_ndx:gmx-make-ndx' on page 4 99 undefined on input line 55163. LaTeX Warning: Reference `onlinehelp/gmx-make_ndx:gmx-make-ndx' on page 499 und efined on input line 55163. LaTeX Warning: Hyper reference `reference-manual/special/pulling:pull' on page 499 undefined on input line 55171. LaTeX Warning: Reference `reference-manual/special/pulling:pull' on page 499 un defined on input line 55171. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 499 undefined on input line 55180. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 499 undefi ned on input line 55180. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 499 undefined on input line 55187. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 499 undefi ned on input line 55187. LaTeX Warning: Hyper reference `reference-manual/algorithms/free-energy-calcula tions:fecalc' on page 499 undefined on input line 55197. LaTeX Warning: Reference `reference-manual/algorithms/free-energy-calculations: fecalc' on page 499 undefined on input line 55197. LaTeX Warning: Hyper reference `reference-manual/topologies/molecule-definition :excl' on page 499 undefined on input line 55202. LaTeX Warning: Reference `reference-manual/topologies/molecule-definition:excl' on page 499 undefined on input line 55202. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 499 undefined on input line 55206. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 499 undefi ned on input line 55206. LaTeX Warning: Hyper reference `reference-manual/functions/restraints:positionr estraint' on page 499 undefined on input line 55215. LaTeX Warning: Reference `reference-manual/functions/restraints:positionrestrai nt' on page 499 undefined on input line 55215. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 499 u ndefined on input line 55218. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 499 undefin ed on input line 55218. [499] LaTeX Warning: Hyper reference `reference-manual/functions/interaction-methods: virtualsites' on page 500 undefined on input line 55263. LaTeX Warning: Reference `reference-manual/functions/interaction-methods:virtua lsites' on page 500 undefined on input line 55263. LaTeX Warning: Hyper reference `reference-manual/special/remove-fast-dgf:vsiteh ydro' on page 500 undefined on input line 55272. LaTeX Warning: Reference `reference-manual/special/remove-fast-dgf:vsitehydro' on page 500 undefined on input line 55272. LaTeX Warning: Hyper reference `reference-manual/references:reffeenstra99' on p age 500 undefined on input line 55273. LaTeX Warning: Reference `reference-manual/references:reffeenstra99' on page 50 0 undefined on input line 55273. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 500 undefined on input line 55287. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 500 undef ined on input line 55287. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 500 u ndefined on input line 55298. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 500 undefin ed on input line 55298. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 500 undefined on input line 55301. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 500 undef ined on input line 55301. LaTeX Warning: Hyper reference `reference-manual/special/remove-fast-dgf:fig-vs itehydro' on page 500 undefined on input line 55342. LaTeX Warning: Reference `reference-manual/special/remove-fast-dgf:fig-vsitehyd ro' on page 500 undefined on input line 55342. LaTeX Warning: Hyper reference `reference-manual/special/remove-fast-dgf:fig-vs itehydro' on page 500 undefined on input line 55350. LaTeX Warning: Reference `reference-manual/special/remove-fast-dgf:fig-vsitehyd ro' on page 500 undefined on input line 55350. [500] LaTeX Warning: Hyper reference `reference-manual/special/remove-fast-dgf:fig-vs itehydro' on page 501 undefined on input line 55366. LaTeX Warning: Reference `reference-manual/special/remove-fast-dgf:fig-vsitehyd ro' on page 501 undefined on input line 55366. LaTeX Warning: Hyper reference `reference-manual/special/remove-fast-dgf:fig-vs itehydro' on page 501 undefined on input line 55376. LaTeX Warning: Reference `reference-manual/special/remove-fast-dgf:fig-vsitehyd ro' on page 501 undefined on input line 55376. LaTeX Warning: Hyper reference `reference-manual/special/remove-fast-dgf:fig-vs itehydro' on page 501 undefined on input line 55395. LaTeX Warning: Reference `reference-manual/special/remove-fast-dgf:fig-vsitehyd ro' on page 501 undefined on input line 55395. [501 <./dumtypes.pdf> <./dumaro.pdf pdfTeX warning: /usr/bin/pdflatex (file ./dumaro.pdf): PDF inclusion: multiple pdfs with page group included in a single page >] LaTeX Warning: Hyper reference `reference-manual/functions/interaction-methods: virtualsites' on page 502 undefined on input line 55422. LaTeX Warning: Reference `reference-manual/functions/interaction-methods:virtua lsites' on page 502 undefined on input line 55422. LaTeX Warning: Hyper reference `reference-manual/special/remove-fast-dgf:fig-vs itehydro' on page 502 undefined on input line 55431. LaTeX Warning: Reference `reference-manual/special/remove-fast-dgf:fig-vsitehyd ro' on page 502 undefined on input line 55431. LaTeX Warning: Hyper reference `reference-manual/special/remove-fast-dgf:fig-vs itehydro' on page 502 undefined on input line 55447. LaTeX Warning: Reference `reference-manual/special/remove-fast-dgf:fig-vsitehyd ro' on page 502 undefined on input line 55447. LaTeX Warning: Hyper reference `reference-manual/special/remove-fast-dgf:fig-vs itehydro' on page 502 undefined on input line 55458. LaTeX Warning: Reference `reference-manual/special/remove-fast-dgf:fig-vsitehyd ro' on page 502 undefined on input line 55458. LaTeX Warning: Hyper reference `reference-manual/special/remove-fast-dgf:fig-vs itehydro' on page 502 undefined on input line 55466. LaTeX Warning: Reference `reference-manual/special/remove-fast-dgf:fig-vsitehyd ro' on page 502 undefined on input line 55466. LaTeX Warning: Hyper reference `onlinehelp/gmx-energy:gmx-energy' on page 502 u ndefined on input line 55493. LaTeX Warning: Reference `onlinehelp/gmx-energy:gmx-energy' on page 502 undefin ed on input line 55493. LaTeX Warning: Hyper reference `reference-manual/references:refhess2002a' on pa ge 502 undefined on input line 55494. LaTeX Warning: Reference `reference-manual/references:refhess2002a' on page 502 undefined on input line 55494. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 502 und efined on input line 55500. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 502 undefined on input line 55500. [502] LaTeX Warning: Hyper reference `reference-manual/references:refberendsen91' on page 503 undefined on input line 55583. LaTeX Warning: Reference `reference-manual/references:refberendsen91' on page 5 03 undefined on input line 55583. LaTeX Warning: Reference `equation:reference-manual/special/viscosity-calculati on:eqnvisc' on page 503 undefined on input line 55605. [503] LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 504 undefined on input line 55629. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 504 undefi ned on input line 55629. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 504 und efined on input line 55633. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 504 undefined on input line 55633. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 504 undefined on input line 55641. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 504 undefi ned on input line 55641. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 504 u ndefined on input line 55658. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 504 undefin ed on input line 55658. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 504 undefined on input line 55660. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 504 undefi ned on input line 55660. [504] LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 505 undefined on input line 55794. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 505 undefi ned on input line 55794. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 505 und efined on input line 55805. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 505 undefined on input line 55805. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 505 und efined on input line 55807. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 505 undefined on input line 55807. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 505 undefined on input line 55812. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 505 undefi ned on input line 55812. [505] LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 506 undefined on input line 55833. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 506 undefi ned on input line 55833. LaTeX Warning: Hyper reference `reference-manual/references:refcp2k2020' on pag e 506 undefined on input line 55864. LaTeX Warning: Reference `reference-manual/references:refcp2k2020' on page 506 undefined on input line 55864. LaTeX Warning: Hyper reference `reference-manual/references:reflaino2005' on pa ge 506 undefined on input line 55871. LaTeX Warning: Reference `reference-manual/references:reflaino2005' on page 506 undefined on input line 55871. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 506 u ndefined on input line 55907. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 506 undefin ed on input line 55907. [506] LaTeX Warning: Hyper reference `install-guide/index:installing-with-cp2k' on pa ge 507 undefined on input line 55914. LaTeX Warning: Reference `install-guide/index:installing-with-cp2k' on page 507 undefined on input line 55914. LaTeX Warning: Hyper reference `reference-manual/special/free-energy-implementa tion:dgimplement' on page 507 undefined on input line 55923. LaTeX Warning: Reference `reference-manual/special/free-energy-implementation:d gimplement' on page 507 undefined on input line 55923. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 507 undefined on input line 55935. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 507 undefi ned on input line 55935. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 507 u ndefined on input line 55936. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 507 undefin ed on input line 55936. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-qmmm-cp2k-qmgroup' o n page 507 undefined on input line 55949. LaTeX Warning: Reference `user-guide/mdp-options:mdp-qmmm-cp2k-qmgroup' on page 507 undefined on input line 55949. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 507 undefined on input line 55949. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 507 undefi ned on input line 55949. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-qmmm-cp2k-qmcharge' on page 507 undefined on input line 55959. LaTeX Warning: Reference `user-guide/mdp-options:mdp-qmmm-cp2k-qmcharge' on pag e 507 undefined on input line 55959. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-qmmm-cp2k-qmmultipli city' on page 507 undefined on input line 55959. LaTeX Warning: Reference `user-guide/mdp-options:mdp-qmmm-cp2k-qmmultiplicity' on page 507 undefined on input line 55959. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-qmmm-cp2k-qmmethod' on page 507 undefined on input line 55966. LaTeX Warning: Reference `user-guide/mdp-options:mdp-qmmm-cp2k-qmmethod' on pag e 507 undefined on input line 55966. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 507 undefined on input line 55966. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 507 undefi ned on input line 55966. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-qmmm-cp2k-qmme thod-PBE' on page 507 undefined on input line 55972. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-qmmm-cp2k-qmmethod-P BE' on page 507 undefined on input line 55972. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-qmmm-cp2k-qmme thod-BLYP' on page 507 undefined on input line 55976. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-qmmm-cp2k-qmmethod-B LYP' on page 507 undefined on input line 55976. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-qmmm-cp2k-qmme thod-INPUT' on page 507 undefined on input line 55989. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-qmmm-cp2k-qmmethod-I NPUT' on page 507 undefined on input line 55989. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 507 u ndefined on input line 55990. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 507 undefin ed on input line 55990. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 507 undefined on input line 55991. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 507 undefi ned on input line 55991. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 507 undefined on input line 56008. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 507 undefi ned on input line 56008. [507] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 508 und efined on input line 56024. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 508 undefined on input line 56024. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 508 undefined on input line 56025. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 508 undefi ned on input line 56025. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 508 undefined on input line 56026. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 508 undefi ned on input line 56026. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-qmmm-cp2k-qmfilename s' on page 508 undefined on input line 56028. LaTeX Warning: Reference `user-guide/mdp-options:mdp-qmmm-cp2k-qmfilenames' on page 508 undefined on input line 56028. LaTeX Warning: Hyper reference `reference-manual/special/qmmm:qmmm' on page 508 undefined on input line 56058. LaTeX Warning: Reference `reference-manual/special/qmmm:qmmm' on page 508 undef ined on input line 56058. LaTeX Warning: Hyper reference `reference-manual/references:refroethlisbergerqm mm' on page 508 undefined on input line 56072. LaTeX Warning: Reference `reference-manual/references:refroethlisbergerqmmm' on page 508 undefined on input line 56072. [508] LaTeX Warning: Hyper reference `reference-manual/references:refroethlisbergerqm mm' on page 509 undefined on input line 56141. LaTeX Warning: Reference `reference-manual/references:refroethlisbergerqmmm' on page 509 undefined on input line 56141. LaTeX Warning: Hyper reference `reference-manual/references:refroethlisbergerqm mm' on page 509 undefined on input line 56154. LaTeX Warning: Reference `reference-manual/references:refroethlisbergerqmmm' on page 509 undefined on input line 56154. LaTeX Warning: Hyper reference `install-guide/index:installing-with-mimic' on p age 509 undefined on input line 56188. LaTeX Warning: Reference `install-guide/index:installing-with-mimic' on page 50 9 undefined on input line 56188. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 509 undefined on input line 56223. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 509 undefi ned on input line 56223. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-integrator-mim ic' on page 509 undefined on input line 56229. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-integrator-mimic' on page 509 undefined on input line 56229. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 509 undefined on input line 56239. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 509 undefi ned on input line 56239. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 509 undefined on input line 56243. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 509 undefi ned on input line 56243. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 509 u ndefined on input line 56243. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 509 undefin ed on input line 56243. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 509 u ndefined on input line 56243. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 509 undefin ed on input line 56243. [509] [510] [511] LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 512 undefined on input line 56448. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 512 undefi ned on input line 56448. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 512 und efined on input line 56450. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 512 undefined on input line 56450. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 512 u ndefined on input line 56452. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 512 undefin ed on input line 56452. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 512 undefined on input line 56453. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 512 undefi ned on input line 56453. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 512 u ndefined on input line 56454. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 512 undefin ed on input line 56454. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 512 und efined on input line 56461. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 512 undefined on input line 56461. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 512 und efined on input line 56463. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 512 undefined on input line 56463. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 512 und efined on input line 56468. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 512 undefined on input line 56468. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 512 und efined on input line 56473. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 512 undefined on input line 56473. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 512 und efined on input line 56486. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 512 undefined on input line 56486. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 512 und efined on input line 56488. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 512 undefined on input line 56488. [512] LaTeX Warning: Hyper reference `reference-manual/references:refyesylevskyy2007' on page 513 undefined on input line 56518. LaTeX Warning: Reference `reference-manual/references:refyesylevskyy2007' on pa ge 513 undefined on input line 56518. LaTeX Warning: Hyper reference `reference-manual/references:refwolf2010' on pag e 513 undefined on input line 56519. LaTeX Warning: Reference `reference-manual/references:refwolf2010' on page 513 undefined on input line 56519. [513] LaTeX Warning: Hyper reference `reference-manual/references:reforzechowski2008' on page 514 undefined on input line 56545. LaTeX Warning: Reference `reference-manual/references:reforzechowski2008' on pa ge 514 undefined on input line 56545. LaTeX Warning: Hyper reference `reference-manual/references:refigaev2019' on pa ge 514 undefined on input line 56545. LaTeX Warning: Reference `reference-manual/references:refigaev2019' on page 514 undefined on input line 56545. [514] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-density-guided-simul ation-nst' on page 515 undefined on input line 56722. LaTeX Warning: Reference `user-guide/mdp-options:mdp-density-guided-simulation- nst' on page 515 undefined on input line 56722. [515] [516] LaTeX Warning: Hyper reference `reference-manual/references:reffiorin13' on pag e 517 undefined on input line 56838. LaTeX Warning: Reference `reference-manual/references:reffiorin13' on page 517 undefined on input line 56838. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 517 undefined on input line 56846. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 517 undefi ned on input line 56846. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-colvars' on page 517 undefined on input line 56854. LaTeX Warning: Reference `user-guide/mdp-options:mdp-colvars' on page 517 undef ined on input line 56854. LaTeX Warning: Hyper reference `reference-manual/file-formats:edr' on page 517 undefined on input line 56875. LaTeX Warning: Reference `reference-manual/file-formats:edr' on page 517 undefi ned on input line 56875. [517] LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 518 u ndefined on input line 56972. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 518 undefin ed on input line 56972. LaTeX Warning: Hyper reference `install-guide/index:installing-with-neural-netw ork-potential-support' on page 518 undefined on input line 56981. LaTeX Warning: Reference `install-guide/index:installing-with-neural-network-po tential-support' on page 518 undefined on input line 56981. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 518 undefined on input line 56987. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 518 undefi ned on input line 56987. [518] [519] LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 520 u ndefined on input line 57086. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 520 undefin ed on input line 57086. LaTeX Warning: Hyper reference `onlinehelp/gmx-help:gmx-help' on page 520 undef ined on input line 57088. LaTeX Warning: Reference `onlinehelp/gmx-help:gmx-help' on page 520 undefined o n input line 57088. LaTeX Warning: Hyper reference `reference-manual/file-formats::doc' on page 520 undefined on input line 57095. LaTeX Warning: Reference `reference-manual/file-formats::doc' on page 520 undef ined on input line 57095. LaTeX Warning: Hyper reference `reference-manual/file-formats:mdp' on page 520 undefined on input line 57107. LaTeX Warning: Reference `reference-manual/file-formats:mdp' on page 520 undefi ned on input line 57107. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-general' on page 520 undefined on input line 57109. LaTeX Warning: Reference `user-guide/mdp-options:mdp-general' on page 520 undef ined on input line 57109. [520] LaTeX Warning: Hyper reference `user-guide/cmdline:gmx-cmdline' on page 521 und efined on input line 57122. LaTeX Warning: Reference `user-guide/cmdline:gmx-cmdline' on page 521 undefined on input line 57122. LaTeX Warning: Hyper reference `reference-manual/analysis/using-groups:usinggro ups' on page 521 undefined on input line 57127. LaTeX Warning: Reference `reference-manual/analysis/using-groups:usinggroups' o n page 521 undefined on input line 57127. LaTeX Warning: Hyper reference `reference-manual/analysis/using-groups:selectio ns' on page 521 undefined on input line 57128. LaTeX Warning: Reference `reference-manual/analysis/using-groups:selections' on page 521 undefined on input line 57128. LaTeX Warning: Hyper reference `reference-manual/algorithms/algorithms:algorith ms' on page 521 undefined on input line 57138. LaTeX Warning: Reference `reference-manual/algorithms/algorithms:algorithms' on page 521 undefined on input line 57138. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 521 und efined on input line 57139. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 521 undefined on input line 57139. LaTeX Warning: Hyper reference `reference-manual/algorithms/group-concept:group concept' on page 521 undefined on input line 57139. LaTeX Warning: Reference `reference-manual/algorithms/group-concept:groupconcep t' on page 521 undefined on input line 57139. LaTeX Warning: Hyper reference `reference-manual/file-formats:ndx' on page 521 undefined on input line 57170. LaTeX Warning: Reference `reference-manual/file-formats:ndx' on page 521 undefi ned on input line 57170. LaTeX Warning: Hyper reference `onlinehelp/gmx-make_ndx:gmx-make-ndx' on page 5 21 undefined on input line 57173. LaTeX Warning: Reference `onlinehelp/gmx-make_ndx:gmx-make-ndx' on page 521 und efined on input line 57173. LaTeX Warning: Hyper reference `onlinehelp/gmx-select:gmx-select' on page 521 u ndefined on input line 57174. LaTeX Warning: Reference `onlinehelp/gmx-select:gmx-select' on page 521 undefin ed on input line 57174. LaTeX Warning: Hyper reference `onlinehelp/gmx-mk_angndx:gmx-mk-angndx' on page 521 undefined on input line 57175. LaTeX Warning: Reference `onlinehelp/gmx-mk_angndx:gmx-mk-angndx' on page 521 u ndefined on input line 57175. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 521 u ndefined on input line 57205. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 521 undefin ed on input line 57205. [521] LaTeX Warning: Hyper reference `reference-manual/topologies/particle-type:vsite top' on page 522 undefined on input line 57266. LaTeX Warning: Reference `reference-manual/topologies/particle-type:vsitetop' o n page 522 undefined on input line 57266. [522] LaTeX Warning: Hyper reference `onlinehelp/gmx-select:gmx-select' on page 523 u ndefined on input line 57335. LaTeX Warning: Reference `onlinehelp/gmx-select:gmx-select' on page 523 undefin ed on input line 57335. LaTeX Warning: Hyper reference `reference-manual/file-formats:ndx' on page 523 undefined on input line 57370. LaTeX Warning: Reference `reference-manual/file-formats:ndx' on page 523 undefi ned on input line 57370. LaTeX Warning: Hyper reference `onlinehelp/gmx-select:gmx-select' on page 523 u ndefined on input line 57376. LaTeX Warning: Reference `onlinehelp/gmx-select:gmx-select' on page 523 undefin ed on input line 57376. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 523 undefined on input line 57380. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 523 undefi ned on input line 57380. LaTeX Warning: Hyper reference `onlinehelp/gmx-help:gmx-help' on page 523 undef ined on input line 57388. LaTeX Warning: Reference `onlinehelp/gmx-help:gmx-help' on page 523 undefined o n input line 57388. LaTeX Warning: Hyper reference `onlinehelp/gmx-help:gmx-help' on page 523 undef ined on input line 57390. LaTeX Warning: Reference `onlinehelp/gmx-help:gmx-help' on page 523 undefined o n input line 57390. LaTeX Warning: Hyper reference `onlinehelp/gmx-select:gmx-select' on page 523 u ndefined on input line 57401. LaTeX Warning: Reference `onlinehelp/gmx-select:gmx-select' on page 523 undefin ed on input line 57401. [523] LaTeX Warning: Hyper reference `onlinehelp/gmx-energy:gmx-energy' on page 524 u ndefined on input line 57433. LaTeX Warning: Reference `onlinehelp/gmx-energy:gmx-energy' on page 524 undefin ed on input line 57433. LaTeX Warning: Hyper reference `onlinehelp/gmx-traj:gmx-traj' on page 524 undef ined on input line 57433. LaTeX Warning: Reference `onlinehelp/gmx-traj:gmx-traj' on page 524 undefined o n input line 57433. LaTeX Warning: Hyper reference `onlinehelp/gmx-energy:gmx-energy' on page 524 u ndefined on input line 57436. LaTeX Warning: Reference `onlinehelp/gmx-energy:gmx-energy' on page 524 undefin ed on input line 57436. LaTeX Warning: Hyper reference `onlinehelp/gmx-traj:gmx-traj' on page 524 undef ined on input line 57448. LaTeX Warning: Reference `onlinehelp/gmx-traj:gmx-traj' on page 524 undefined o n input line 57448. LaTeX Warning: Hyper reference `reference-manual/algorithms/algorithms:algorith ms' on page 524 undefined on input line 57450. LaTeX Warning: Reference `reference-manual/algorithms/algorithms:algorithms' on page 524 undefined on input line 57450. LaTeX Warning: Hyper reference `onlinehelp/gmx-rdf:gmx-rdf' on page 524 undefin ed on input line 57458. LaTeX Warning: Reference `onlinehelp/gmx-rdf:gmx-rdf' on page 524 undefined on input line 57458. LaTeX Warning: Hyper reference `reference-manual/analysis/radial-distribution-f unction:fig-rdfex' on page 524 undefined on input line 57476. LaTeX Warning: Reference `reference-manual/analysis/radial-distribution-functio n:fig-rdfex' on page 524 undefined on input line 57476. LaTeX Warning: Hyper reference `onlinehelp/gmx-rdf:gmx-rdf' on page 524 undefin ed on input line 57487. LaTeX Warning: Reference `onlinehelp/gmx-rdf:gmx-rdf' on page 524 undefined on input line 57487. LaTeX Warning: Hyper reference `onlinehelp/gmx-rdf:gmx-rdf' on page 524 undefin ed on input line 57487. LaTeX Warning: Reference `onlinehelp/gmx-rdf:gmx-rdf' on page 524 undefined on input line 57487. LaTeX Warning: Hyper reference `onlinehelp/gmx-rdf:gmx-rdf' on page 524 undefin ed on input line 57492. LaTeX Warning: Reference `onlinehelp/gmx-rdf:gmx-rdf' on page 524 undefined on input line 57492. LaTeX Warning: Hyper reference `reference-manual/analysis/radial-distribution-f unction:fig-rdfex' on page 524 undefined on input line 57494. LaTeX Warning: Reference `reference-manual/analysis/radial-distribution-functio n:fig-rdfex' on page 524 undefined on input line 57494. LaTeX Warning: Hyper reference `reference-manual/references:refberendsen81' on page 524 undefined on input line 57496. LaTeX Warning: Reference `reference-manual/references:refberendsen81' on page 5 24 undefined on input line 57496. LaTeX Warning: Hyper reference `reference-manual/analysis/radial-distribution-f unction:fig-rdf' on page 524 undefined on input line 57496. LaTeX Warning: Reference `reference-manual/analysis/radial-distribution-functio n:fig-rdf' on page 524 undefined on input line 57496. LaTeX Warning: Hyper reference `onlinehelp/gmx-rdf:gmx-rdf' on page 524 undefin ed on input line 57506. LaTeX Warning: Reference `onlinehelp/gmx-rdf:gmx-rdf' on page 524 undefined on input line 57506. LaTeX Warning: Hyper reference `reference-manual/analysis/radial-distribution-f unction:fig-rdfex' on page 524 undefined on input line 57509. LaTeX Warning: Reference `reference-manual/analysis/radial-distribution-functio n:fig-rdfex' on page 524 undefined on input line 57509. [524 <./rdf.pdf>] LaTeX Warning: Hyper reference `reference-manual/analysis/radial-distribution-f unction:fig-rdfex' on page 525 undefined on input line 57522. LaTeX Warning: Reference `reference-manual/analysis/radial-distribution-functio n:fig-rdfex' on page 525 undefined on input line 57522. LaTeX Warning: Hyper reference `reference-manual/references:refallen87' on page 525 undefined on input line 57533. LaTeX Warning: Reference `reference-manual/references:refallen87' on page 525 u ndefined on input line 57533. LaTeX Warning: Reference `equation:reference-manual/analysis/correlation-functi on:eqncorrmd' on page 525 undefined on input line 57571. [525 <./rdfO-O.pdf>] LaTeX Warning: Reference `equation:reference-manual/analysis/correlation-functi on:eqncorr' on page 526 undefined on input line 57587. LaTeX Warning: Reference `equation:reference-manual/analysis/correlation-functi on:eqncorrmd' on page 526 undefined on input line 57604. LaTeX Warning: Hyper reference `reference-manual/references:refallen87' on page 526 undefined on input line 57606. LaTeX Warning: Reference `reference-manual/references:refallen87' on page 526 u ndefined on input line 57606. LaTeX Warning: Reference `equation:reference-manual/analysis/correlation-functi on:eqncorrleg' on page 526 undefined on input line 57626. LaTeX Warning: Hyper reference `onlinehelp/gmx-rotacf:gmx-rotacf' on page 526 u ndefined on input line 57627. LaTeX Warning: Reference `onlinehelp/gmx-rotacf:gmx-rotacf' on page 526 undefin ed on input line 57627. LaTeX Warning: Hyper reference `onlinehelp/gmx-dipoles:gmx-dipoles' on page 526 undefined on input line 57628. LaTeX Warning: Reference `onlinehelp/gmx-dipoles:gmx-dipoles' on page 526 undef ined on input line 57628. LaTeX Warning: Hyper reference `reference-manual/references:refspoel97a' on pag e 526 undefined on input line 57632. LaTeX Warning: Reference `reference-manual/references:refspoel97a' on page 526 undefined on input line 57632. LaTeX Warning: Hyper reference `onlinehelp/gmx-velacc:gmx-velacc' on page 526 u ndefined on input line 57647. LaTeX Warning: Reference `onlinehelp/gmx-velacc:gmx-velacc' on page 526 undefin ed on input line 57647. LaTeX Warning: Hyper reference `reference-manual/references:refallen87' on page 526 undefined on input line 57654. LaTeX Warning: Reference `reference-manual/references:refallen87' on page 526 u ndefined on input line 57654. LaTeX Warning: Hyper reference `reference-manual/analysis/mean-square-displacem ent:msd' on page 526 undefined on input line 57661. LaTeX Warning: Reference `reference-manual/analysis/mean-square-displacement:ms d' on page 526 undefined on input line 57661. LaTeX Warning: Hyper reference `reference-manual/references:refallen87' on page 526 undefined on input line 57663. LaTeX Warning: Reference `reference-manual/references:refallen87' on page 526 u ndefined on input line 57663. LaTeX Warning: Hyper reference `onlinehelp/gmx-dipoles:gmx-dipoles' on page 526 undefined on input line 57670. LaTeX Warning: Reference `onlinehelp/gmx-dipoles:gmx-dipoles' on page 526 undef ined on input line 57670. [526] LaTeX Warning: Reference `equation:reference-manual/analysis/correlation-functi on:eqncorrtime' on page 527 undefined on input line 57677. LaTeX Warning: Hyper reference `reference-manual/references:refpsmith93c' on pa ge 527 undefined on input line 57684. LaTeX Warning: Reference `reference-manual/references:refpsmith93c' on page 527 undefined on input line 57684. LaTeX Warning: Hyper reference `reference-manual/references:refbalasubramanian9 6' on page 527 undefined on input line 57685. LaTeX Warning: Reference `reference-manual/references:refbalasubramanian96' on page 527 undefined on input line 57685. LaTeX Warning: Hyper reference `onlinehelp/gmx-energy:gmx-energy' on page 527 u ndefined on input line 57685. LaTeX Warning: Reference `onlinehelp/gmx-energy:gmx-energy' on page 527 undefin ed on input line 57685. LaTeX Warning: Hyper reference `reference-manual/references:refhess2002a' on pa ge 527 undefined on input line 57686. LaTeX Warning: Reference `reference-manual/references:refhess2002a' on page 527 undefined on input line 57686. LaTeX Warning: Hyper reference `reference-manual/analysis/curve-fitting:table-f itfn' on page 527 undefined on input line 57702. LaTeX Warning: Reference `reference-manual/analysis/curve-fitting:table-fitfn' on page 527 undefined on input line 57702. LaTeX Warning: Hyper reference `reference-manual/references:reflmfit' on page 5 27 undefined on input line 57704. LaTeX Warning: Reference `reference-manual/references:reflmfit' on page 527 und efined on input line 57704. LaTeX Warning: Hyper reference `reference-manual/references:refhess2002a' on pa ge 527 undefined on input line 57796. LaTeX Warning: Reference `reference-manual/references:refhess2002a' on page 527 undefined on input line 57796. LaTeX Warning: Hyper reference `onlinehelp/gmx-analyze:gmx-analyze' on page 527 undefined on input line 57806. LaTeX Warning: Reference `onlinehelp/gmx-analyze:gmx-analyze' on page 527 undef ined on input line 57806. LaTeX Warning: Hyper reference `reference-manual/references:refhess2002a' on pa ge 527 undefined on input line 57812. LaTeX Warning: Reference `reference-manual/references:refhess2002a' on page 527 undefined on input line 57812. LaTeX Warning: Hyper reference `reference-manual/references:refsteen-saethre201 4a' on page 527 undefined on input line 57828. LaTeX Warning: Reference `reference-manual/references:refsteen-saethre2014a' on page 527 undefined on input line 57828. LaTeX Warning: Hyper reference `onlinehelp/gmx-densorder:gmx-densorder' on page 527 undefined on input line 57829. LaTeX Warning: Reference `onlinehelp/gmx-densorder:gmx-densorder' on page 527 u ndefined on input line 57829. [527] LaTeX Warning: Hyper reference `reference-manual/references:refpalmer1994a' on page 528 undefined on input line 57836. LaTeX Warning: Reference `reference-manual/references:refpalmer1994a' on page 5 28 undefined on input line 57836. LaTeX Warning: Hyper reference `onlinehelp/gmx-tcaf:gmx-tcaf' on page 528 undef ined on input line 57844. LaTeX Warning: Reference `onlinehelp/gmx-tcaf:gmx-tcaf' on page 528 undefined o n input line 57844. LaTeX Warning: Hyper reference `reference-manual/references:refhess2002a' on pa ge 528 undefined on input line 57851. LaTeX Warning: Reference `reference-manual/references:refhess2002a' on page 528 undefined on input line 57851. LaTeX Warning: Hyper reference `reference-manual/references:refwensink2003a' on page 528 undefined on input line 57851. LaTeX Warning: Reference `reference-manual/references:refwensink2003a' on page 528 undefined on input line 57851. LaTeX Warning: Hyper reference `reference-manual/references:refpsmith93c' on pa ge 528 undefined on input line 57853. LaTeX Warning: Reference `reference-manual/references:refpsmith93c' on page 528 undefined on input line 57853. LaTeX Warning: Hyper reference `reference-manual/references:refguo2002b' on pag e 528 undefined on input line 57855. LaTeX Warning: Reference `reference-manual/references:refguo2002b' on page 528 undefined on input line 57855. LaTeX Warning: Hyper reference `reference-manual/references:reffanourgakis2012a ' on page 528 undefined on input line 57874. LaTeX Warning: Reference `reference-manual/references:reffanourgakis2012a' on p age 528 undefined on input line 57874. LaTeX Warning: Hyper reference `onlinehelp/gmx-msd:gmx-msd' on page 528 undefin ed on input line 57882. LaTeX Warning: Reference `onlinehelp/gmx-msd:gmx-msd' on page 528 undefined on input line 57882. LaTeX Warning: Hyper reference `reference-manual/references:refallen87' on page 528 undefined on input line 57886. LaTeX Warning: Reference `reference-manual/references:refallen87' on page 528 u ndefined on input line 57886. LaTeX Warning: Hyper reference `onlinehelp/gmx-msd:gmx-msd' on page 528 undefin ed on input line 57896. LaTeX Warning: Reference `onlinehelp/gmx-msd:gmx-msd' on page 528 undefined on input line 57896. LaTeX Warning: Hyper reference `onlinehelp/gmx-msd:gmx-msd' on page 528 undefin ed on input line 57902. LaTeX Warning: Reference `onlinehelp/gmx-msd:gmx-msd' on page 528 undefined on input line 57902. LaTeX Warning: Hyper reference `reference-manual/analysis/mean-square-displacem ent:fig-msdwater' on page 528 undefined on input line 57909. LaTeX Warning: Reference `reference-manual/analysis/mean-square-displacement:fi g-msdwater' on page 528 undefined on input line 57909. LaTeX Warning: Hyper reference `onlinehelp/gmx-distance:gmx-distance' on page 5 28 undefined on input line 57924. LaTeX Warning: Reference `onlinehelp/gmx-distance:gmx-distance' on page 528 und efined on input line 57924. LaTeX Warning: Hyper reference `onlinehelp/gmx-angle:gmx-angle' on page 528 und efined on input line 57924. LaTeX Warning: Reference `onlinehelp/gmx-angle:gmx-angle' on page 528 undefined on input line 57924. LaTeX Warning: Hyper reference `onlinehelp/gmx-gangle:gmx-gangle' on page 528 u ndefined on input line 57925. LaTeX Warning: Reference `onlinehelp/gmx-gangle:gmx-gangle' on page 528 undefin ed on input line 57925. LaTeX Warning: Hyper reference `onlinehelp/gmx-distance:gmx-distance' on page 5 28 undefined on input line 57928. LaTeX Warning: Reference `onlinehelp/gmx-distance:gmx-distance' on page 528 und efined on input line 57928. [528] LaTeX Warning: Hyper reference `onlinehelp/gmx-angle:gmx-angle' on page 529 und efined on input line 57965. LaTeX Warning: Reference `onlinehelp/gmx-angle:gmx-angle' on page 529 undefined on input line 57965. LaTeX Warning: Hyper reference `reference-manual/analysis/bond-angle-dihedral:f ig-dihdef' on page 529 undefined on input line 57985. LaTeX Warning: Reference `reference-manual/analysis/bond-angle-dihedral:fig-dih def' on page 529 undefined on input line 57985. LaTeX Warning: Hyper reference `onlinehelp/gmx-gangle:gmx-gangle' on page 529 u ndefined on input line 57996. LaTeX Warning: Reference `onlinehelp/gmx-gangle:gmx-gangle' on page 529 undefin ed on input line 57996. LaTeX Warning: Hyper reference `onlinehelp/gmx-angle:gmx-angle' on page 529 und efined on input line 57999. LaTeX Warning: Reference `onlinehelp/gmx-angle:gmx-angle' on page 529 undefined on input line 57999. LaTeX Warning: Hyper reference `onlinehelp/gmx-gangle:gmx-gangle' on page 529 u ndefined on input line 58005. LaTeX Warning: Reference `onlinehelp/gmx-gangle:gmx-gangle' on page 529 undefin ed on input line 58005. LaTeX Warning: Hyper reference `reference-manual/analysis/bond-angle-dihedral:f ig-sgangle' on page 529 undefined on input line 58007. LaTeX Warning: Reference `reference-manual/analysis/bond-angle-dihedral:fig-sga ngle' on page 529 undefined on input line 58007. [529 <./msdwater.pdf>] LaTeX Warning: Hyper reference `onlinehelp/gmx-gangle:gmx-gangle' on page 530 u ndefined on input line 58018. LaTeX Warning: Reference `onlinehelp/gmx-gangle:gmx-gangle' on page 530 undefin ed on input line 58018. LaTeX Warning: Hyper reference `onlinehelp/gmx-gangle:gmx-gangle' on page 530 u ndefined on input line 58018. LaTeX Warning: Reference `onlinehelp/gmx-gangle:gmx-gangle' on page 530 undefin ed on input line 58018. LaTeX Warning: Hyper reference `onlinehelp/gmx-gyrate:gmx-gyrate' on page 530 u ndefined on input line 58026. LaTeX Warning: Reference `onlinehelp/gmx-gyrate:gmx-gyrate' on page 530 undefin ed on input line 58026. LaTeX Warning: Hyper reference `onlinehelp/gmx-distance:gmx-distance' on page 5 30 undefined on input line 58026. LaTeX Warning: Reference `onlinehelp/gmx-distance:gmx-distance' on page 530 und efined on input line 58026. LaTeX Warning: Hyper reference `onlinehelp/gmx-mindist:gmx-mindist' on page 530 undefined on input line 58027. LaTeX Warning: Reference `onlinehelp/gmx-mindist:gmx-mindist' on page 530 undef ined on input line 58027. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdmat:gmx-mdmat' on page 530 und efined on input line 58027. LaTeX Warning: Reference `onlinehelp/gmx-mdmat:gmx-mdmat' on page 530 undefined on input line 58027. LaTeX Warning: Hyper reference `onlinehelp/gmx-pairdist:gmx-pairdist' on page 5 30 undefined on input line 58028. LaTeX Warning: Reference `onlinehelp/gmx-pairdist:gmx-pairdist' on page 530 und efined on input line 58028. LaTeX Warning: Hyper reference `onlinehelp/gmx-xpm2ps:gmx-xpm2ps' on page 530 u ndefined on input line 58028. LaTeX Warning: Reference `onlinehelp/gmx-xpm2ps:gmx-xpm2ps' on page 530 undefin ed on input line 58028. LaTeX Warning: Hyper reference `onlinehelp/gmx-gyrate:gmx-gyrate' on page 530 u ndefined on input line 58031. LaTeX Warning: Reference `onlinehelp/gmx-gyrate:gmx-gyrate' on page 530 undefin ed on input line 58031. LaTeX Warning: Hyper reference `onlinehelp/gmx-distance:gmx-distance' on page 5 30 undefined on input line 58061. LaTeX Warning: Reference `onlinehelp/gmx-distance:gmx-distance' on page 530 und efined on input line 58061. LaTeX Warning: Hyper reference `reference-manual/analysis/bond-angle-dihedral:b ad' on page 530 undefined on input line 58062. LaTeX Warning: Reference `reference-manual/analysis/bond-angle-dihedral:bad' on page 530 undefined on input line 58062. LaTeX Warning: Hyper reference `onlinehelp/gmx-mindist:gmx-mindist' on page 530 undefined on input line 58067. LaTeX Warning: Reference `onlinehelp/gmx-mindist:gmx-mindist' on page 530 undef ined on input line 58067. LaTeX Warning: Hyper reference `onlinehelp/gmx-pairdist:gmx-pairdist' on page 5 30 undefined on input line 58073. LaTeX Warning: Reference `onlinehelp/gmx-pairdist:gmx-pairdist' on page 530 und efined on input line 58073. LaTeX Warning: Hyper reference `onlinehelp/gmx-mindist:gmx-mindist' on page 530 undefined on input line 58073. LaTeX Warning: Reference `onlinehelp/gmx-mindist:gmx-mindist' on page 530 undef ined on input line 58073. [530 <./dih-def.pdf> <./sgangle.pdf pdfTeX warning: /usr/bin/pdflatex (file ./sgangle.pdf): PDF inclusion: multiple pdfs with page group included in a single page >] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdmat:gmx-mdmat' on page 531 und efined on input line 58078. LaTeX Warning: Reference `onlinehelp/gmx-mdmat:gmx-mdmat' on page 531 undefined on input line 58078. LaTeX Warning: Hyper reference `onlinehelp/gmx-xpm2ps:gmx-xpm2ps' on page 531 u ndefined on input line 58085. LaTeX Warning: Reference `onlinehelp/gmx-xpm2ps:gmx-xpm2ps' on page 531 undefin ed on input line 58085. LaTeX Warning: Hyper reference `reference-manual/analysis/radius-of-gyration:fi g-distm' on page 531 undefined on input line 58086. LaTeX Warning: Reference `reference-manual/analysis/radius-of-gyration:fig-dist m' on page 531 undefined on input line 58086. LaTeX Warning: Hyper reference `reference-manual/references:refspoel96b' on pag e 531 undefined on input line 58096. LaTeX Warning: Reference `reference-manual/references:refspoel96b' on page 531 undefined on input line 58096. LaTeX Warning: Hyper reference `onlinehelp/gmx-rms:gmx-rms' on page 531 undefin ed on input line 58111. LaTeX Warning: Reference `onlinehelp/gmx-rms:gmx-rms' on page 531 undefined on input line 58111. LaTeX Warning: Hyper reference `onlinehelp/gmx-rmsdist:gmx-rmsdist' on page 531 undefined on input line 58111. LaTeX Warning: Reference `onlinehelp/gmx-rmsdist:gmx-rmsdist' on page 531 undef ined on input line 58111. LaTeX Warning: Hyper reference `onlinehelp/gmx-rms:gmx-rms' on page 531 undefin ed on input line 58114. LaTeX Warning: Reference `onlinehelp/gmx-rms:gmx-rms' on page 531 undefined on input line 58114. LaTeX Warning: Reference `equation:reference-manual/analysis/rmsd:eqnrmsd' on p age 531 undefined on input line 58116. LaTeX Warning: Reference `equation:reference-manual/analysis/rmsd:eqnrmsd' on p age 531 undefined on input line 58135. LaTeX Warning: Hyper reference `onlinehelp/gmx-rmsdist:gmx-rmsdist' on page 531 undefined on input line 58144. LaTeX Warning: Reference `onlinehelp/gmx-rmsdist:gmx-rmsdist' on page 531 undef ined on input line 58144. [531 <./distm.pdf>] LaTeX Warning: Hyper reference `reference-manual/references:refamadei93' on pag e 532 undefined on input line 58160. LaTeX Warning: Reference `reference-manual/references:refamadei93' on page 532 undefined on input line 58160. LaTeX Warning: Hyper reference `reference-manual/references:refhess2002b' on pa ge 532 undefined on input line 58214. LaTeX Warning: Reference `reference-manual/references:refhess2002b' on page 532 undefined on input line 58214. [532] LaTeX Warning: Hyper reference `reference-manual/references:refhess2002b' on pa ge 533 undefined on input line 58273. LaTeX Warning: Reference `reference-manual/references:refhess2002b' on page 533 undefined on input line 58273. LaTeX Warning: Hyper reference `reference-manual/references:refhess2000' on pag e 533 undefined on input line 58273. LaTeX Warning: Reference `reference-manual/references:refhess2000' on page 533 undefined on input line 58273. LaTeX Warning: Hyper reference `onlinehelp/gmx-covar:gmx-covar' on page 533 und efined on input line 58288. LaTeX Warning: Reference `onlinehelp/gmx-covar:gmx-covar' on page 533 undefined on input line 58288. LaTeX Warning: Hyper reference `onlinehelp/gmx-anaeig:gmx-anaeig' on page 533 u ndefined on input line 58290. LaTeX Warning: Reference `onlinehelp/gmx-anaeig:gmx-anaeig' on page 533 undefin ed on input line 58290. LaTeX Warning: Hyper reference `onlinehelp/gmx-analyze:gmx-analyze' on page 533 undefined on input line 58292. LaTeX Warning: Reference `onlinehelp/gmx-analyze:gmx-analyze' on page 533 undef ined on input line 58292. LaTeX Warning: Hyper reference `onlinehelp/gmx-angle:gmx-angle' on page 533 und efined on input line 58300. LaTeX Warning: Reference `onlinehelp/gmx-angle:gmx-angle' on page 533 undefined on input line 58300. LaTeX Warning: Hyper reference `onlinehelp/gmx-covar:gmx-covar' on page 533 und efined on input line 58300. LaTeX Warning: Reference `onlinehelp/gmx-covar:gmx-covar' on page 533 undefined on input line 58300. LaTeX Warning: Hyper reference `onlinehelp/gmx-anaeig:gmx-anaeig' on page 533 u ndefined on input line 58301. LaTeX Warning: Reference `onlinehelp/gmx-anaeig:gmx-anaeig' on page 533 undefin ed on input line 58301. LaTeX Warning: Hyper reference `reference-manual/references:refmu2005a' on page 533 undefined on input line 58303. LaTeX Warning: Reference `reference-manual/references:refmu2005a' on page 533 u ndefined on input line 58303. LaTeX Warning: Hyper reference `onlinehelp/gmx-mk_angndx:gmx-mk-angndx' on page 533 undefined on input line 58305. LaTeX Warning: Reference `onlinehelp/gmx-mk_angndx:gmx-mk-angndx' on page 533 u ndefined on input line 58305. LaTeX Warning: Hyper reference `onlinehelp/gmx-angle:gmx-angle' on page 533 und efined on input line 58306. LaTeX Warning: Reference `onlinehelp/gmx-angle:gmx-angle' on page 533 undefined on input line 58306. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 533 undefined on input line 58307. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 533 undefi ned on input line 58307. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 533 undefined on input line 58309. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 533 undefi ned on input line 58309. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 533 undefined on input line 58313. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 533 undefi ned on input line 58313. LaTeX Warning: Hyper reference `onlinehelp/gmx-covar:gmx-covar' on page 533 und efined on input line 58314. LaTeX Warning: Reference `onlinehelp/gmx-covar:gmx-covar' on page 533 undefined on input line 58314. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 533 undefined on input line 58316. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 533 undefi ned on input line 58316. LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 533 undefined on input line 58317. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 533 undefi ned on input line 58317. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 533 undefined on input line 58317. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 533 undefi ned on input line 58317. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 533 undefined on input line 58318. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 533 undefi ned on input line 58318. LaTeX Warning: Hyper reference `onlinehelp/gmx-covar:gmx-covar' on page 533 und efined on input line 58321. LaTeX Warning: Reference `onlinehelp/gmx-covar:gmx-covar' on page 533 undefined on input line 58321. LaTeX Warning: Hyper reference `reference-manual/file-formats:trr' on page 533 undefined on input line 58323. LaTeX Warning: Reference `reference-manual/file-formats:trr' on page 533 undefi ned on input line 58323. LaTeX Warning: Hyper reference `onlinehelp/gmx-anaeig:gmx-anaeig' on page 533 u ndefined on input line 58324. LaTeX Warning: Reference `onlinehelp/gmx-anaeig:gmx-anaeig' on page 533 undefin ed on input line 58324. LaTeX Warning: Hyper reference `onlinehelp/gmx-hbond:gmx-hbond' on page 533 und efined on input line 58333. LaTeX Warning: Reference `onlinehelp/gmx-hbond:gmx-hbond' on page 533 undefined on input line 58333. LaTeX Warning: Hyper reference `onlinehelp/gmx-hbond:gmx-hbond' on page 533 und efined on input line 58334. LaTeX Warning: Reference `onlinehelp/gmx-hbond:gmx-hbond' on page 533 undefined on input line 58334. LaTeX Warning: Hyper reference `reference-manual/analysis/hydrogen-bonds:fig-hb ond' on page 533 undefined on input line 58337. LaTeX Warning: Reference `reference-manual/analysis/hydrogen-bonds:fig-hbond' o n page 533 undefined on input line 58337. LaTeX Warning: Hyper reference `reference-manual/analysis/hydrogen-bonds:fig-hb ondinsert' on page 533 undefined on input line 58356. LaTeX Warning: Reference `reference-manual/analysis/hydrogen-bonds:fig-hbondins ert' on page 533 undefined on input line 58356. LaTeX Warning: Hyper reference `onlinehelp/gmx-hbond:gmx-hbond' on page 533 und efined on input line 58359. LaTeX Warning: Reference `onlinehelp/gmx-hbond:gmx-hbond' on page 533 undefined on input line 58359. [533] LaTeX Warning: Hyper reference `reference-manual/references:refspoel2006b' on p age 534 undefined on input line 58419. LaTeX Warning: Reference `reference-manual/references:refspoel2006b' on page 53 4 undefined on input line 58419. LaTeX Warning: Hyper reference `reference-manual/references:refluzar96b' on pag e 534 undefined on input line 58420. LaTeX Warning: Reference `reference-manual/references:refluzar96b' on page 534 undefined on input line 58420. LaTeX Warning: Hyper reference `reference-manual/references:refluzar2000a' on p age 534 undefined on input line 58420. LaTeX Warning: Reference `reference-manual/references:refluzar2000a' on page 53 4 undefined on input line 58420. [534 <./hbond.pdf> <./hbond-insert.pdf pdfTeX warning: /usr/bin/pdflatex (file ./hbond-insert.pdf): PDF inclusion: mul tiple pdfs with page group included in a single page >] LaTeX Warning: Hyper reference `onlinehelp/gmx-dssp:gmx-dssp' on page 535 undef ined on input line 58445. LaTeX Warning: Reference `onlinehelp/gmx-dssp:gmx-dssp' on page 535 undefined o n input line 58445. LaTeX Warning: Hyper reference `onlinehelp/gmx-rama:gmx-rama' on page 535 undef ined on input line 58445. LaTeX Warning: Reference `onlinehelp/gmx-rama:gmx-rama' on page 535 undefined o n input line 58445. LaTeX Warning: Hyper reference `onlinehelp/gmx-wheel:gmx-wheel' on page 535 und efined on input line 58446. LaTeX Warning: Reference `onlinehelp/gmx-wheel:gmx-wheel' on page 535 undefined on input line 58446. LaTeX Warning: Hyper reference `reference-manual/analysis/radius-of-gyration:rg ' on page 535 undefined on input line 58449. LaTeX Warning: Reference `reference-manual/analysis/radius-of-gyration:rg' on p age 535 undefined on input line 58449. LaTeX Warning: Hyper reference `reference-manual/analysis/rmsd:rmsd' on page 53 5 undefined on input line 58449. LaTeX Warning: Reference `reference-manual/analysis/rmsd:rmsd' on page 535 unde fined on input line 58449. LaTeX Warning: Hyper reference `onlinehelp/gmx-dssp:gmx-dssp' on page 535 undef ined on input line 58455. LaTeX Warning: Reference `onlinehelp/gmx-dssp:gmx-dssp' on page 535 undefined o n input line 58455. LaTeX Warning: Hyper reference `reference-manual/references:refkabsch83' on pag e 535 undefined on input line 58456. LaTeX Warning: Reference `reference-manual/references:refkabsch83' on page 535 undefined on input line 58456. LaTeX Warning: Hyper reference `reference-manual/analysis/protein-related:fig-p hipsi' on page 535 undefined on input line 58471. LaTeX Warning: Reference `reference-manual/analysis/protein-related:fig-phipsi' on page 535 undefined on input line 58471. LaTeX Warning: Hyper reference `onlinehelp/gmx-rama:gmx-rama' on page 535 undef ined on input line 58483. LaTeX Warning: Reference `onlinehelp/gmx-rama:gmx-rama' on page 535 undefined o n input line 58483. LaTeX Warning: Hyper reference `reference-manual/analysis/protein-related:fig-r ama' on page 535 undefined on input line 58484. LaTeX Warning: Reference `reference-manual/analysis/protein-related:fig-rama' o n page 535 undefined on input line 58484. LaTeX Warning: Hyper reference `onlinehelp/gmx-wheel:gmx-wheel' on page 535 und efined on input line 58496. LaTeX Warning: Reference `onlinehelp/gmx-wheel:gmx-wheel' on page 535 undefined on input line 58496. LaTeX Warning: Hyper reference `reference-manual/analysis/protein-related:fig-h prwheel' on page 535 undefined on input line 58498. LaTeX Warning: Reference `reference-manual/analysis/protein-related:fig-hprwhee l' on page 535 undefined on input line 58498. LaTeX Warning: Hyper reference `onlinehelp/gmx-order:gmx-order' on page 535 und efined on input line 58513. LaTeX Warning: Reference `onlinehelp/gmx-order:gmx-order' on page 535 undefined on input line 58513. LaTeX Warning: Hyper reference `onlinehelp/gmx-density:gmx-density' on page 535 undefined on input line 58513. LaTeX Warning: Reference `onlinehelp/gmx-density:gmx-density' on page 535 undef ined on input line 58513. LaTeX Warning: Hyper reference `onlinehelp/gmx-potential:gmx-potential' on page 535 undefined on input line 58514. LaTeX Warning: Reference `onlinehelp/gmx-potential:gmx-potential' on page 535 u ndefined on input line 58514. LaTeX Warning: Hyper reference `onlinehelp/gmx-traj:gmx-traj' on page 535 undef ined on input line 58514. LaTeX Warning: Reference `onlinehelp/gmx-traj:gmx-traj' on page 535 undefined o n input line 58514. LaTeX Warning: Hyper reference `onlinehelp/gmx-order:gmx-order' on page 535 und efined on input line 58518. LaTeX Warning: Reference `onlinehelp/gmx-order:gmx-order' on page 535 undefined on input line 58518. [535 <./phipsi.pdf>] [536 <./rama.pdf> <./hpr-wheel.pdf pdfTeX warning: /usr/bin/pdflatex (file ./hpr-wheel.pdf): PDF inclusion: multip le pdfs with page group included in a single page >] LaTeX Warning: Hyper reference `onlinehelp/gmx-potential:gmx-potential' on page 537 undefined on input line 58553. LaTeX Warning: Reference `onlinehelp/gmx-potential:gmx-potential' on page 537 u ndefined on input line 58553. LaTeX Warning: Hyper reference `onlinehelp/gmx-traj:gmx-traj' on page 537 undef ined on input line 58560. LaTeX Warning: Reference `onlinehelp/gmx-traj:gmx-traj' on page 537 undefined o n input line 58560. LaTeX Warning: Hyper reference `onlinehelp/gmx-density:gmx-density' on page 537 undefined on input line 58569. LaTeX Warning: Reference `onlinehelp/gmx-density:gmx-density' on page 537 undef ined on input line 58569. [537] LaTeX Warning: Hyper reference `reference-manual/references:refbekker93b' on pa ge 538 undefined on input line 58611. LaTeX Warning: Reference `reference-manual/references:refbekker93b' on page 538 undefined on input line 58611. [538] [539 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.44 8}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.58739 ...ecular shift (mol\sphinxhyphen{}shift)} ] [540] LaTeX Warning: Hyper reference `reference-manual/references:refberendsen81' on page 541 undefined on input line 58870. LaTeX Warning: Reference `reference-manual/references:refberendsen81' on page 5 41 undefined on input line 58870. LaTeX Warning: Hyper reference `reference-manual/functions/nonbonded-interactio ns:lj' on page 541 undefined on input line 58883. LaTeX Warning: Reference `reference-manual/functions/nonbonded-interactions:lj' on page 541 undefined on input line 58883. LaTeX Warning: Hyper reference `reference-manual/functions/nonbonded-interactio ns:coul' on page 541 undefined on input line 58884. LaTeX Warning: Reference `reference-manual/functions/nonbonded-interactions:cou l' on page 541 undefined on input line 58884. LaTeX Warning: Hyper reference `reference-manual/references:refberendsen87' on page 541 undefined on input line 58894. LaTeX Warning: Reference `reference-manual/references:refberendsen87' on page 5 41 undefined on input line 58894. LaTeX Warning: Hyper reference `reference-manual/references:refjorgensen83' on page 541 undefined on input line 58895. LaTeX Warning: Reference `reference-manual/references:refjorgensen83' on page 5 41 undefined on input line 58895. LaTeX Warning: Hyper reference `reference-manual/references:refjorgensen83' on page 541 undefined on input line 58896. LaTeX Warning: Reference `reference-manual/references:refjorgensen83' on page 5 41 undefined on input line 58896. LaTeX Warning: Hyper reference `reference-manual/functions/nonbonded-interactio ns:lj' on page 541 undefined on input line 58909. LaTeX Warning: Reference `reference-manual/functions/nonbonded-interactions:lj' on page 541 undefined on input line 58909. LaTeX Warning: Hyper reference `reference-manual/functions/nonbonded-interactio ns:coul' on page 541 undefined on input line 58913. LaTeX Warning: Reference `reference-manual/functions/nonbonded-interactions:cou l' on page 541 undefined on input line 58913. [541] LaTeX Warning: Hyper reference `reference-manual/references:refgunsteren94a' on page 542 undefined on input line 58942. LaTeX Warning: Reference `reference-manual/references:refgunsteren94a' on page 542 undefined on input line 58942. LaTeX Warning: Reference `equation:reference-manual/averages:eqnvar1' on page 5 42 undefined on input line 58971. LaTeX Warning: Reference `equation:reference-manual/averages:eqnvar2' on page 5 42 undefined on input line 58972. LaTeX Warning: Reference `equation:reference-manual/averages:eqnvar0' on page 5 42 undefined on input line 58975. LaTeX Warning: Reference `equation:reference-manual/averages:eqnvar1' on page 5 42 undefined on input line 58977. LaTeX Warning: Reference `equation:reference-manual/averages:eqnvarpartial' on page 542 undefined on input line 59009. LaTeX Warning: Reference `equation:reference-manual/averages:eqnsimplevar0' on page 542 undefined on input line 59024. LaTeX Warning: Reference `equation:reference-manual/averages:eqnsimplevar1' on page 542 undefined on input line 59025. [542 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.46 1}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.59033 \end{equation} ] LaTeX Warning: Hyper reference `reference-manual/file-formats:edr' on page 543 undefined on input line 59042. LaTeX Warning: Reference `reference-manual/file-formats:edr' on page 543 undefi ned on input line 59042. LaTeX Warning: Hyper reference `reference-manual/file-formats:log' on page 543 undefined on input line 59055. LaTeX Warning: Reference `reference-manual/file-formats:log' on page 543 undefi ned on input line 59055. LaTeX Warning: Reference `equation:reference-manual/averages:eqnXpartial' on pa ge 543 undefined on input line 59062. LaTeX Warning: Reference `equation:reference-manual/averages:eqnvarpartial' on page 543 undefined on input line 59063. LaTeX Warning: Reference `equation:reference-manual/averages:eqnsimplevar0' on page 543 undefined on input line 59081. LaTeX Warning: Reference `equation:reference-manual/averages:eqnsimplevar1' on page 543 undefined on input line 59082. [543] LaTeX Warning: Reference `equation:reference-manual/averages:eqnpscomb' on page 544 undefined on input line 59143. LaTeX Warning: Reference `equation:reference-manual/averages:eqnsimplevar0' on page 544 undefined on input line 59149. LaTeX Warning: Hyper reference `onlinehelp/gmx-energy:gmx-energy' on page 544 u ndefined on input line 59155. LaTeX Warning: Reference `onlinehelp/gmx-energy:gmx-energy' on page 544 undefin ed on input line 59155. LaTeX Warning: Reference `equation:reference-manual/averages:eqnsigma' on page 544 undefined on input line 59170. [544 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.47 3}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.59188 \end{equation} pdfTeX warning (ext4): destination with the same identifier (name{equation.5.47 3}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.59188 \end{equation} ] pdfTeX warning (ext4): destination with the same identifier (name{equation.5.47 7}) has been already used, duplicate ignored \relax l.59191 \begin{equation} \label{equation:reference-manual/averages:eqnsigmate... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.47 7}) has been already used, duplicate ignored \relax l.59191 \begin{equation} \label{equation:reference-manual/averages:eqnsigmate... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.47 7}) has been already used, duplicate ignored \relax l.59191 \begin{equation} \label{equation:reference-manual/averages:eqnsigmate... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.47 7}) has been already used, duplicate ignored \relax l.59191 \begin{equation} \label{equation:reference-manual/averages:eqnsigmate... LaTeX Warning: Reference `equation:reference-manual/averages:eqnsumterms' on pa ge 545 undefined on input line 59196. LaTeX Warning: Reference `equation:reference-manual/averages:eqnsigmaterms' on page 545 undefined on input line 59219. [545 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.47 7}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.59226 \clearpage ] [546] [547] [548] [549] [550] [551] [552] [553] [554] Chapter 6. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi' on page 555 undefined on input line 60981. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi' on pa ge 555 undefined on input line 60981. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi' on page 555 undefined on input line 60997. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi' on pa ge 555 undefined on input line 60997. LaTeX Warning: Hyper reference `install-guide/index:getting-access-to-gromacs' on page 555 undefined on input line 61007. LaTeX Warning: Reference `install-guide/index:getting-access-to-gromacs' on pag e 555 undefined on input line 61007. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi' on page 555 undefined on input line 61008. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi' on pa ge 555 undefined on input line 61008. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi' on page 555 undefined on input line 61012. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi' on pa ge 555 undefined on input line 61012. [555] LaTeX Warning: Hyper reference `gmxapi/userguide/install:gmxapi-venv' on page 5 56 undefined on input line 61073. LaTeX Warning: Reference `gmxapi/userguide/install:gmxapi-venv' on page 556 und efined on input line 61073. LaTeX Warning: Hyper reference `gmxapi/userguide/install:mpi-requirements' on p age 556 undefined on input line 61082. LaTeX Warning: Reference `gmxapi/userguide/install:mpi-requirements' on page 55 6 undefined on input line 61082. LaTeX Warning: Hyper reference `gmxapi/userguide/install:installation' on page 556 undefined on input line 61110. LaTeX Warning: Reference `gmxapi/userguide/install:installation' on page 556 un defined on input line 61110. [556] LaTeX Warning: Hyper reference `install-guide/index:getting-access-to-gromacs' on page 557 undefined on input line 61155. LaTeX Warning: Reference `install-guide/index:getting-access-to-gromacs' on pag e 557 undefined on input line 61155. [557] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi' on page 558 undefined on input line 61249. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi' on pa ge 558 undefined on input line 61249. LaTeX Warning: Hyper reference `gmxapi/userguide/install:gmxapi-package-documen tation' on page 558 undefined on input line 61260. LaTeX Warning: Reference `gmxapi/userguide/install:gmxapi-package-documentation ' on page 558 undefined on input line 61260. LaTeX Warning: Hyper reference `gmxapi/userguide/install:gmxapi-venv' on page 5 58 undefined on input line 61311. LaTeX Warning: Reference `gmxapi/userguide/install:gmxapi-venv' on page 558 und efined on input line 61311. [558] Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 61338. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 61338. LaTeX Warning: Hyper reference `gmxapi/userguide/install:gmxapi-offline-install ' on page 559 undefined on input line 61369. LaTeX Warning: Reference `gmxapi/userguide/install:gmxapi-offline-install' on p age 559 undefined on input line 61369. LaTeX Warning: Hyper reference `install-guide/index:getting-access-to-gromacs' on page 559 undefined on input line 61393. LaTeX Warning: Reference `install-guide/index:getting-access-to-gromacs' on pag e 559 undefined on input line 61393. LaTeX Warning: Hyper reference `gmxapi/userguide/install:gmxapi-cmake-hints' on page 559 undefined on input line 61417. LaTeX Warning: Reference `gmxapi/userguide/install:gmxapi-cmake-hints' on page 559 undefined on input line 61417. [559] [560] LaTeX Warning: Hyper reference `gmxapi/userguide/install:system-site-packages' on page 561 undefined on input line 61518. LaTeX Warning: Reference `gmxapi/userguide/install:system-site-packages' on pag e 561 undefined on input line 61518. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 61525. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 61525. LaTeX Warning: Hyper reference `gmxapi/userguide/install:mpi-requirements' on p age 561 undefined on input line 61532. LaTeX Warning: Reference `gmxapi/userguide/install:mpi-requirements' on page 56 1 undefined on input line 61532. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi' on page 561 undefined on input line 61602. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi' on pa ge 561 undefined on input line 61602. [561] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi' on page 562 undefined on input line 61691. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi' on pa ge 562 undefined on input line 61691. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi' on page 562 undefined on input line 61694. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi' on pa ge 562 undefined on input line 61694. [562] Underfull \hbox (badness 10000) in paragraph at lines 61724--61727 []\T1/ptm/m/n/10 The fol-low-ing in-struc-tions are para-phrased from [][]$http s : / / pip . pypa . io / en / stable / user _ guide / LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi. version' on page 563 undefined on input line 61790. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi.versio n' on page 563 undefined on input line 61790. [563] LaTeX Warning: Hyper reference `gmxapi/userguide/install:testing-requirements' on page 564 undefined on input line 61873. LaTeX Warning: Reference `gmxapi/userguide/install:testing-requirements' on pag e 564 undefined on input line 61873. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi' on page 564 undefined on input line 61876. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi' on pa ge 564 undefined on input line 61876. [564] LaTeX Warning: Hyper reference `gmxapi/userguide/install:gmxapi-cmake-hints' on page 565 undefined on input line 61912. LaTeX Warning: Reference `gmxapi/userguide/install:gmxapi-cmake-hints' on page 565 undefined on input line 61912. LaTeX Warning: Hyper reference `install-guide/index:getting-access-to-gromacs' on page 565 undefined on input line 61967. LaTeX Warning: Reference `install-guide/index:getting-access-to-gromacs' on pag e 565 undefined on input line 61967. [565] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi' on page 566 undefined on input line 62045. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi' on pa ge 566 undefined on input line 62045. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi' on page 566 undefined on input line 62057. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi' on pa ge 566 undefined on input line 62057. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi' on page 566 undefined on input line 62059. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi' on pa ge 566 undefined on input line 62059. [566] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi' on page 567 undefined on input line 62082. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi' on pa ge 567 undefined on input line 62082. LaTeX Warning: Hyper reference `gmxapi/userguide/install::doc' on page 567 unde fined on input line 62101. LaTeX Warning: Reference `gmxapi/userguide/install::doc' on page 567 undefined on input line 62101. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference::doc' on page 567 undefined on input line 62112. LaTeX Warning: Reference `gmxapi/userguide/pythonreference::doc' on page 567 un defined on input line 62112. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.excepti ons.Error' on page 567 undefined on input line 62116. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.exceptions.Er ror' on page 567 undefined on input line 62116. LaTeX Warning: Hyper reference `gmxapi/userguide/usage:gmxapi-logging' on page 567 undefined on input line 62117. LaTeX Warning: Reference `gmxapi/userguide/usage:gmxapi-logging' on page 567 un defined on input line 62117. LaTeX Warning: Hyper reference `gmxapi/userguide/install:gmxapi-venv' on page 5 67 undefined on input line 62129. LaTeX Warning: Reference `gmxapi/userguide/install:gmxapi-venv' on page 567 und efined on input line 62129. LaTeX Warning: Hyper reference `gmxapi/userguide/install:mpi-requirements' on p age 567 undefined on input line 62141. LaTeX Warning: Reference `gmxapi/userguide/install:mpi-requirements' on page 56 7 undefined on input line 62141. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.version .has_feature' on page 567 undefined on input line 62155. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.version.has_f eature' on page 567 undefined on input line 62155. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 62169. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 62169. [567] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi. simulation' on page 568 undefined on input line 62218. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi.simula tion' on page 568 undefined on input line 62218. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.functio n_wrapper' on page 568 undefined on input line 62220. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.function_wrap per' on page 568 undefined on input line 62220. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.command line_operation' on page 568 undefined on input line 62225. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.commandline_o peration' on page 568 undefined on input line 62225. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.command line_operation' on page 568 undefined on input line 62234. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.commandline_o peration' on page 568 undefined on input line 62234. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.runtime .filtered_mpi_environ' on page 568 undefined on input line 62236. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.runtime.filte red_mpi_environ' on page 568 undefined on input line 62236. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.command line_operation' on page 568 undefined on input line 62240. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.commandline_o peration' on page 568 undefined on input line 62240. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.runtime .filtered_mpi_environ' on page 568 undefined on input line 62247. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.runtime.filte red_mpi_environ' on page 568 undefined on input line 62247. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.functio n_wrapper' on page 568 undefined on input line 62251. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.function_wrap per' on page 568 undefined on input line 62251. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.command line_operation' on page 568 undefined on input line 62252. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.commandline_o peration' on page 568 undefined on input line 62252. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.read_tp r' on page 568 undefined on input line 62261. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.read_tpr' on page 568 undefined on input line 62261. [568] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.abc.Fut ure.result' on page 569 undefined on input line 62279. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.abc.Future.re sult' on page 569 undefined on input line 62279. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.mdrun' on page 569 undefined on input line 62282. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.mdrun' on pag e 569 undefined on input line 62282. LaTeX Warning: Hyper reference `gmxapi/userguide/usage:parallelism' on page 569 undefined on input line 62307. LaTeX Warning: Reference `gmxapi/userguide/usage:parallelism' on page 569 undef ined on input line 62307. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 62334. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 62334. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 62334. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 62334. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.mdrun' on page 569 undefined on input line 62341. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.mdrun' on pag e 569 undefined on input line 62341. LaTeX Warning: Hyper reference `gmxapi/userguide/usage:parallelism' on page 569 undefined on input line 62349. LaTeX Warning: Reference `gmxapi/userguide/usage:parallelism' on page 569 undef ined on input line 62349. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.command line_operation' on page 569 undefined on input line 62356. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.commandline_o peration' on page 569 undefined on input line 62356. [569] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.read_tp r' on page 570 undefined on input line 62412. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.read_tpr' on page 570 undefined on input line 62412. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.modify_ input' on page 570 undefined on input line 62415. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.modify_input' on page 570 undefined on input line 62415. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.mdrun' on page 570 undefined on input line 62416. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.mdrun' on pag e 570 undefined on input line 62416. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.functio n_wrapper' on page 570 undefined on input line 62446. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.function_wrap per' on page 570 undefined on input line 62446. [570] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.subgrap h' on page 571 undefined on input line 62509. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.subgraph' on page 571 undefined on input line 62509. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.subgrap h' on page 571 undefined on input line 62526. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.subgraph' on page 571 undefined on input line 62526. [571] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.while_l oop' on page 572 undefined on input line 62540. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.while_loop' o n page 572 undefined on input line 62540. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.while_l oop' on page 572 undefined on input line 62546. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.while_loop' o n page 572 undefined on input line 62546. Overfull \vbox (1.4634pt too high) detected at line 62616 [572] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference::doc' on page 573 undefined on input line 62625. LaTeX Warning: Reference `gmxapi/userguide/pythonreference::doc' on page 573 un defined on input line 62625. LaTeX Warning: Hyper reference `gmxapi/userguide/install:gmxapi-package-documen tation' on page 573 undefined on input line 62662. LaTeX Warning: Reference `gmxapi/userguide/install:gmxapi-package-documentation ' on page 573 undefined on input line 62662. [573] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.abc.Fut ure' on page 574 undefined on input line 62744. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.abc.Future' o n page 574 undefined on input line 62744. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.abc.Ope rationReference' on page 574 undefined on input line 62800. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.abc.Operation Reference' on page 574 undefined on input line 62800. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.abc.Fut ure' on page 574 undefined on input line 62803. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.abc.Future' o n page 574 undefined on input line 62803. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.abc.Fut ure.result' on page 574 undefined on input line 62808. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.abc.Future.re sult' on page 574 undefined on input line 62808. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.abc.Ope rationReference.run' on page 574 undefined on input line 62813. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.abc.Operation Reference.run' on page 574 undefined on input line 62813. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.abc.Fut ure' on page 574 undefined on input line 62818. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.abc.Future' o n page 574 undefined on input line 62818. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.command line_operation' on page 574 undefined on input line 62820. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.commandline_o peration' on page 574 undefined on input line 62820. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.abc.Fut ure' on page 574 undefined on input line 62823. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.abc.Future' o n page 574 undefined on input line 62823. LaTeX Warning: Hyper reference `gmxapi/userguide/usage:gmxapi-simulation-prepar ation' on page 574 undefined on input line 62824. LaTeX Warning: Reference `gmxapi/userguide/usage:gmxapi-simulation-preparation' on page 574 undefined on input line 62824. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.abc.Fut ure' on page 574 undefined on input line 62834. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.abc.Future' o n page 574 undefined on input line 62834. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.abc.Fut ure.result' on page 574 undefined on input line 62835. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.abc.Future.re sult' on page 574 undefined on input line 62835. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.abc.Fut ure' on page 574 undefined on input line 62839. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.abc.Future' o n page 574 undefined on input line 62839. LaTeX Warning: Hyper reference `gmxapi/userguide/usage:gmxapi-ensemble' on page 574 undefined on input line 62842. LaTeX Warning: Reference `gmxapi/userguide/usage:gmxapi-ensemble' on page 574 u ndefined on input line 62842. [574] [575] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.runtime .filtered_mpi_environ' on page 576 undefined on input line 62997. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.runtime.filte red_mpi_environ' on page 576 undefined on input line 62997. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.runtime .filtered_mpi_environ' on page 576 undefined on input line 63015. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.runtime.filte red_mpi_environ' on page 576 undefined on input line 63015. [576] [577] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.simulat ion.read_tpr.OutputDataProxy' on page 578 undefined on input line 63260. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.simulation.re ad_tpr.OutputDataProxy' on page 578 undefined on input line 63260. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.read_tp r' on page 578 undefined on input line 63276. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.read_tpr' on page 578 undefined on input line 63276. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.simulat ion.modify_input.OutputDataProxy' on page 578 undefined on input line 63315. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.simulation.mo dify_input.OutputDataProxy' on page 578 undefined on input line 63315. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.modify_ input' on page 578 undefined on input line 63331. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.modify_input' on page 578 undefined on input line 63331. [578] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.simulat ion.mdrun.OutputDataProxy' on page 579 undefined on input line 63386. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.simulation.md run.OutputDataProxy' on page 579 undefined on input line 63386. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun::doc' on page 579 undefine d on input line 63415. LaTeX Warning: Reference `onlinehelp/gmx-mdrun::doc' on page 579 undefined on i nput line 63415. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.mdrun' on page 579 undefined on input line 63434. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.mdrun' on pag e 579 undefined on input line 63434. [579] [580] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.runtime .filtered_prefixes' on page 581 undefined on input line 63790. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.runtime.filte red_prefixes' on page 581 undefined on input line 63790. [581] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi' on page 582 undefined on input line 63871. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi' on pa ge 582 undefined on input line 63871. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi' on page 582 undefined on input line 63872. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi' on pa ge 582 undefined on input line 63872. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi. exceptions' on page 582 undefined on input line 63888. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi.except ions' on page 582 undefined on input line 63888. [582] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi. version' on page 583 undefined on input line 64071. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi.versio n' on page 583 undefined on input line 64071. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.version .api_is_at_least' on page 583 undefined on input line 64071. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.version.api_i s_at_least' on page 583 undefined on input line 64071. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.version .has_feature' on page 583 undefined on input line 64071. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.version.has_f eature' on page 583 undefined on input line 64071. [583] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.version .api_is_at_least' on page 584 undefined on input line 64158. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.version.api_i s_at_least' on page 584 undefined on input line 64158. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.excepti ons.Error' on page 584 undefined on input line 64173. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.exceptions.Er ror' on page 584 undefined on input line 64173. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.excepti ons.FeatureNotAvailableError' on page 584 undefined on input line 64182. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.exceptions.Fe atureNotAvailableError' on page 584 undefined on input line 64182. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.excepti ons.Error' on page 584 undefined on input line 64218. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.exceptions.Er ror' on page 584 undefined on input line 64218. [584] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi .Exception' on page 585 undefined on input line 64291. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi.Excep tion' on page 585 undefined on input line 64291. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi' on page 585 undefined on input line 64316. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi' on pa ge 585 undefined on input line 64316. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi .MDSystem' on page 585 undefined on input line 64329. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi.MDSys tem' on page 585 undefined on input line 64329. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi .TprFile' on page 585 undefined on input line 64383. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi.TprFi le' on page 585 undefined on input line 64383. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi .TprFile' on page 585 undefined on input line 64398. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi.TprFi le' on page 585 undefined on input line 64398. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi .SimulationParameters' on page 585 undefined on input line 64413. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi.Simul ationParameters' on page 585 undefined on input line 64413. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nsteps' on page 585 undefined on input line 64431. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nsteps' on page 585 undefi ned on input line 64431. [585] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi' on page 586 undefined on input line 64455. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi' on pa ge 586 undefined on input line 64455. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi .create_context' on page 586 undefined on input line 64464. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi.creat e_context' on page 586 undefined on input line 64464. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi .Context' on page 586 undefined on input line 64464. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi.Conte xt' on page 586 undefined on input line 64464. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi .Context' on page 586 undefined on input line 64493. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi.Conte xt' on page 586 undefined on input line 64493. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi .Context' on page 586 undefined on input line 64508. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi.Conte xt' on page 586 undefined on input line 64508. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi .MDArgs' on page 586 undefined on input line 64508. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi.MDArg s' on page 586 undefined on input line 64508. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi .MDArgs' on page 586 undefined on input line 64533. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi.MDArg s' on page 586 undefined on input line 64533. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi .MDArgs' on page 586 undefined on input line 64548. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi.MDArg s' on page 586 undefined on input line 64548. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi .MDSession' on page 586 undefined on input line 64573. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi.MDSes sion' on page 586 undefined on input line 64573. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi .MDSession' on page 586 undefined on input line 64588. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi.MDSes sion' on page 586 undefined on input line 64588. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi .MDSystem' on page 586 undefined on input line 64613. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi.MDSys tem' on page 586 undefined on input line 64613. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi .Context' on page 586 undefined on input line 64613. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi.Conte xt' on page 586 undefined on input line 64613. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi .MDSession' on page 586 undefined on input line 64613. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi.MDSes sion' on page 586 undefined on input line 64613. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi .SimulationParameters' on page 586 undefined on input line 64638. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi.Simul ationParameters' on page 586 undefined on input line 64638. [586] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi .TprFile' on page 587 undefined on input line 64710. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi.TprFi le' on page 587 undefined on input line 64710. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi .SimulationParameters' on page 587 undefined on input line 64710. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi._gmxapi.Simul ationParameters' on page 587 undefined on input line 64710. [587] Chapter 7. [588] [589] [590] [591] Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/ptm/m/n/10 Bool Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/ptm/m/n/10 Ker-nel SIMD type (\T1/pcr/m/n/10 SimdAuto\T1/ptm/m/n/10 /\T1/ pcr/m/n/10 SimdNo\T1/ptm/m/n/10 /\T1/pcr/m/n/10 Simd4XM\T1/ptm/m/n/10 / Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/pcr/m/n/10 useHalfLJOptimizat Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/ptm/m/n/10 Bool Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/pcr/m/n/10 computeVirialAndEn Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/ptm/m/n/10 Bool Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/ptm/m/n/10 Coulomb in-ter-ac-tion func-tion Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/pcr/m/n/10 useTabulatedEwaldC Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/ptm/m/n/10 Bool Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/ptm/m/n/10 Bool [592] [593] [594] Chapter 8. [595] LaTeX Warning: Hyper reference `dev-manual/testutils:gmx-make-new-tests' on pag e 596 undefined on input line 65475. LaTeX Warning: Reference `dev-manual/testutils:gmx-make-new-tests' on page 596 undefined on input line 65475. LaTeX Warning: Hyper reference `dev-manual/gitlab-ci::doc' on page 596 undefine d on input line 65481. LaTeX Warning: Reference `dev-manual/gitlab-ci::doc' on page 596 undefined on i nput line 65481. LaTeX Warning: Hyper reference `user-guide/mdp-options::doc' on page 596 undefi ned on input line 65504. LaTeX Warning: Reference `user-guide/mdp-options::doc' on page 596 undefined on input line 65504. LaTeX Warning: Hyper reference `reference-manual/file-formats:tpr' on page 596 undefined on input line 65505. LaTeX Warning: Reference `reference-manual/file-formats:tpr' on page 596 undefi ned on input line 65505. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 596 und efined on input line 65509. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 596 undefined on input line 65509. LaTeX Warning: Hyper reference `dev-manual/style::doc' on page 596 undefined on input line 65558. LaTeX Warning: Reference `dev-manual/style::doc' on page 596 undefined on input line 65558. LaTeX Warning: Hyper reference `dev-manual/formatting:code-formatting' on page 596 undefined on input line 65558. LaTeX Warning: Reference `dev-manual/formatting:code-formatting' on page 596 un defined on input line 65558. LaTeX Warning: Hyper reference `dev-manual/code-formatting:gmx-codeformatting' on page 596 undefined on input line 65561. LaTeX Warning: Reference `dev-manual/code-formatting:gmx-codeformatting' on pag e 596 undefined on input line 65561. [596] LaTeX Warning: Hyper reference `dev-manual/doxygen::doc' on page 597 undefined on input line 65566. LaTeX Warning: Reference `dev-manual/doxygen::doc' on page 597 undefined on inp ut line 65566. LaTeX Warning: Hyper reference `dev-manual/commitstyle:code-commitstyle' on pag e 597 undefined on input line 65572. LaTeX Warning: Reference `dev-manual/commitstyle:code-commitstyle' on page 597 undefined on input line 65572. LaTeX Warning: Hyper reference `dev-manual/change-management::doc' on page 597 undefined on input line 65581. LaTeX Warning: Reference `dev-manual/change-management::doc' on page 597 undefi ned on input line 65581. LaTeX Warning: Hyper reference `dev-manual/change-management::doc' on page 597 undefined on input line 65585. LaTeX Warning: Reference `dev-manual/change-management::doc' on page 597 undefi ned on input line 65585. LaTeX Warning: Hyper reference `user-guide/deprecation-policy:deprecation-polic y' on page 597 undefined on input line 65642. LaTeX Warning: Reference `user-guide/deprecation-policy:deprecation-policy' on page 597 undefined on input line 65642. LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 597 undefined on input line 65645. LaTeX Warning: Reference `release-notes/index:release-notes' on page 597 undefi ned on input line 65645. LaTeX Warning: Hyper reference `api/index::doc' on page 597 undefined on input line 65669. LaTeX Warning: Reference `api/index::doc' on page 597 undefined on input line 6 5669. [597] LaTeX Warning: Hyper reference `dev-manual/build-system::doc' on page 598 undef ined on input line 65677. LaTeX Warning: Reference `dev-manual/build-system::doc' on page 598 undefined o n input line 65677. LaTeX Warning: Hyper reference `dev-manual/overview:dev-doc-layout' on page 598 undefined on input line 65683. LaTeX Warning: Reference `dev-manual/overview:dev-doc-layout' on page 598 undef ined on input line 65683. LaTeX Warning: Hyper reference `dev-manual/overview:dev-source-layout' on page 598 undefined on input line 65700. LaTeX Warning: Reference `dev-manual/overview:dev-source-layout' on page 598 un defined on input line 65700. LaTeX Warning: Hyper reference `api/index::doc' on page 598 undefined on input line 65721. LaTeX Warning: Reference `api/index::doc' on page 598 undefined on input line 6 5721. LaTeX Warning: Hyper reference `nblib/index::doc' on page 598 undefined on inpu t line 65723. LaTeX Warning: Reference `nblib/index::doc' on page 598 undefined on input line 65723. LaTeX Warning: Hyper reference `dev-manual/build-system::doc' on page 598 undef ined on input line 65732. LaTeX Warning: Reference `dev-manual/build-system::doc' on page 598 undefined o n input line 65732. LaTeX Warning: Hyper reference `dev-manual/testutils::doc' on page 598 undefine d on input line 65738. LaTeX Warning: Reference `dev-manual/testutils::doc' on page 598 undefined on i nput line 65738. pdfTeX warning: /usr/bin/pdflatex (file ./graphviz-d18d8687359a04d68afb2d653619 8981190fe142.pdf): PDF inclusion: found PDF version <1.7>, but at most version <1.5> allowed [598] LaTeX Warning: Hyper reference `dev-manual/testutils::doc' on page 599 undefine d on input line 65765. LaTeX Warning: Reference `dev-manual/testutils::doc' on page 599 undefined on i nput line 65765. LaTeX Warning: Hyper reference `dev-manual/testutils::doc' on page 599 undefine d on input line 65770. LaTeX Warning: Reference `dev-manual/testutils::doc' on page 599 undefined on i nput line 65770. LaTeX Warning: Hyper reference `dev-manual/build-system::doc' on page 599 undef ined on input line 65779. LaTeX Warning: Reference `dev-manual/build-system::doc' on page 599 undefined o n input line 65779. [599 <./graphviz-d18d8687359a04d68afb2d6536198981190fe142.pdf>] LaTeX Warning: Hyper reference `dev-manual/naming::doc' on page 600 undefined o n input line 65859. LaTeX Warning: Reference `dev-manual/naming::doc' on page 600 undefined on inpu t line 65859. LaTeX Warning: Hyper reference `dev-manual/testutils::doc' on page 600 undefine d on input line 65865. LaTeX Warning: Reference `dev-manual/testutils::doc' on page 600 undefined on i nput line 65865. LaTeX Warning: Hyper reference `dev-manual/build-system::doc' on page 600 undef ined on input line 65875. LaTeX Warning: Reference `dev-manual/build-system::doc' on page 600 undefined o n input line 65875. [600] LaTeX Warning: Hyper reference `dev-manual/index:dev-guide' on page 601 undefin ed on input line 65939. LaTeX Warning: Reference `dev-manual/index:dev-guide' on page 601 undefined on input line 65939. LaTeX Warning: Hyper reference `dev-manual/doxygen::doc' on page 601 undefined on input line 65948. LaTeX Warning: Reference `dev-manual/doxygen::doc' on page 601 undefined on inp ut line 65948. [601] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 602 und efined on input line 66078. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 602 undefined on input line 66078. [602] LaTeX Warning: Hyper reference `dev-manual/build-system:cmake-GMX_SKIP_DEFAULT_ CFLAGS' on page 603 undefined on input line 66200. LaTeX Warning: Reference `dev-manual/build-system:cmake-GMX_SKIP_DEFAULT_CFLAGS ' on page 603 undefined on input line 66200. [603] LaTeX Warning: Hyper reference `user-guide/mdrun-performance::doc' on page 604 undefined on input line 66302. LaTeX Warning: Reference `user-guide/mdrun-performance::doc' on page 604 undefi ned on input line 66302. LaTeX Warning: Hyper reference `dev-manual/relocatable-binaries::doc' on page 6 04 undefined on input line 66342. LaTeX Warning: Reference `dev-manual/relocatable-binaries::doc' on page 604 und efined on input line 66342. LaTeX Warning: Hyper reference `reference-manual/definitions::doc' on page 604 undefined on input line 66360. LaTeX Warning: Reference `reference-manual/definitions::doc' on page 604 undefi ned on input line 66360. LaTeX Warning: Hyper reference `install-guide/index:gmx-gpu-support' on page 60 4 undefined on input line 66462. LaTeX Warning: Reference `install-guide/index:gmx-gpu-support' on page 604 unde fined on input line 66462. LaTeX Warning: Hyper reference `install-guide/index:gmx-gpu-support' on page 60 4 undefined on input line 66476. LaTeX Warning: Reference `install-guide/index:gmx-gpu-support' on page 604 unde fined on input line 66476. [604] LaTeX Warning: Hyper reference `dev-manual/relocatable-binaries::doc' on page 6 05 undefined on input line 66504. LaTeX Warning: Reference `dev-manual/relocatable-binaries::doc' on page 605 und efined on input line 66504. LaTeX Warning: Hyper reference `install-guide/index:mpi-support' on page 605 un defined on input line 66532. LaTeX Warning: Reference `install-guide/index:mpi-support' on page 605 undefine d on input line 66532. LaTeX Warning: Hyper reference `install-guide/index:gmx-simd-support' on page 6 05 undefined on input line 66573. LaTeX Warning: Reference `install-guide/index:gmx-simd-support' on page 605 und efined on input line 66573. [605] LaTeX Warning: Hyper reference `dev-manual/build-system:cmake-GMX_BUILD_UNITTES TS' on page 606 undefined on input line 66738. LaTeX Warning: Reference `dev-manual/build-system:cmake-GMX_BUILD_UNITTESTS' on page 606 undefined on input line 66738. LaTeX Warning: Hyper reference `dev-manual/build-system:cmake-GMX_COMPILER_WARN INGS' on page 606 undefined on input line 66740. LaTeX Warning: Reference `dev-manual/build-system:cmake-GMX_COMPILER_WARNINGS' on page 606 undefined on input line 66740. LaTeX Warning: Hyper reference `dev-manual/build-system:cmake-GMX_ENABLE_CCACHE ' on page 606 undefined on input line 66777. LaTeX Warning: Reference `dev-manual/build-system:cmake-GMX_ENABLE_CCACHE' on p age 606 undefined on input line 66777. LaTeX Warning: Hyper reference `nblib/index:nblib' on page 606 undefined on inp ut line 66811. LaTeX Warning: Reference `nblib/index:nblib' on page 606 undefined on input lin e 66811. LaTeX Warning: Hyper reference `dev-manual/build-system:cmake-GMX_DEVELOPER_BUI LD' on page 606 undefined on input line 66879. LaTeX Warning: Reference `dev-manual/build-system:cmake-GMX_DEVELOPER_BUILD' on page 606 undefined on input line 66879. LaTeX Warning: Hyper reference `dev-manual/build-system:cmake-BUILD_TESTING' on page 606 undefined on input line 66882. LaTeX Warning: Reference `dev-manual/build-system:cmake-BUILD_TESTING' on page 606 undefined on input line 66882. [606] LaTeX Warning: Hyper reference `dev-manual/build-system:cmake-REGRESSIONTEST_PA TH' on page 607 undefined on input line 66913. LaTeX Warning: Reference `dev-manual/build-system:cmake-REGRESSIONTEST_PATH' on page 607 undefined on input line 66913. LaTeX Warning: Hyper reference `dev-manual/testutils::doc' on page 607 undefine d on input line 66972. LaTeX Warning: Reference `dev-manual/testutils::doc' on page 607 undefined on i nput line 66972. LaTeX Warning: Hyper reference `dev-manual/gmxtree::doc' on page 607 undefined on input line 66981. LaTeX Warning: Reference `dev-manual/gmxtree::doc' on page 607 undefined on inp ut line 66981. LaTeX Warning: Hyper reference `dev-manual/build-system:cmake-GMX_BUILD_HELP' o n page 607 undefined on input line 66987. LaTeX Warning: Reference `dev-manual/build-system:cmake-GMX_BUILD_HELP' on page 607 undefined on input line 66987. LaTeX Warning: Hyper reference `dev-manual/build-system:cmake-GMX_BUILD_HELP' o n page 607 undefined on input line 66988. LaTeX Warning: Reference `dev-manual/build-system:cmake-GMX_BUILD_HELP' on page 607 undefined on input line 66988. LaTeX Warning: Hyper reference `dev-manual/gmxtree::doc' on page 607 undefined on input line 66996. LaTeX Warning: Reference `dev-manual/gmxtree::doc' on page 607 undefined on inp ut line 66996. LaTeX Warning: Hyper reference `dev-manual/doxygen::doc' on page 607 undefined on input line 67004. LaTeX Warning: Reference `dev-manual/doxygen::doc' on page 607 undefined on inp ut line 67004. [607] LaTeX Warning: Hyper reference `dev-manual/build-system:cmake-GMX_BUILD_HELP' o n page 608 undefined on input line 67029. LaTeX Warning: Reference `dev-manual/build-system:cmake-GMX_BUILD_HELP' on page 608 undefined on input line 67029. LaTeX Warning: Hyper reference `dev-manual/build-system:cmake-GMX_BUILD_MANUAL' on page 608 undefined on input line 67036. LaTeX Warning: Reference `dev-manual/build-system:cmake-GMX_BUILD_MANUAL' on pa ge 608 undefined on input line 67036. LaTeX Warning: Hyper reference `dev-manual/testutils::doc' on page 608 undefine d on input line 67048. LaTeX Warning: Reference `dev-manual/testutils::doc' on page 608 undefined on i nput line 67048. LaTeX Warning: Hyper reference `dev-manual/testutils::doc' on page 608 undefine d on input line 67053. LaTeX Warning: Reference `dev-manual/testutils::doc' on page 608 undefined on i nput line 67053. [608] LaTeX Warning: Hyper reference `dev-manual/code-formatting:gmx-codeformatting' on page 609 undefined on input line 67169. LaTeX Warning: Reference `dev-manual/code-formatting:gmx-codeformatting' on pag e 609 undefined on input line 67169. LaTeX Warning: Hyper reference `dev-manual/reportstyle::doc' on page 609 undefi ned on input line 67199. LaTeX Warning: Reference `dev-manual/reportstyle::doc' on page 609 undefined on input line 67199. [609] LaTeX Warning: Hyper reference `dev-manual/change-management:code-review' on pa ge 610 undefined on input line 67244. LaTeX Warning: Reference `dev-manual/change-management:code-review' on page 610 undefined on input line 67244. LaTeX Warning: Hyper reference `dev-manual/change-management:status-label-guide lines' on page 610 undefined on input line 67309. LaTeX Warning: Reference `dev-manual/change-management:status-label-guidelines' on page 610 undefined on input line 67309. [610] LaTeX Warning: Hyper reference `dev-manual/style:style-guidelines' on page 611 undefined on input line 67370. LaTeX Warning: Reference `dev-manual/style:style-guidelines' on page 611 undefi ned on input line 67370. LaTeX Warning: Hyper reference `dev-manual/reportstyle:issue-workflow' on page 611 undefined on input line 67420. LaTeX Warning: Reference `dev-manual/reportstyle:issue-workflow' on page 611 un defined on input line 67420. LaTeX Warning: Hyper reference `dev-manual/change-management:merge-request-stat us' on page 611 undefined on input line 67424. LaTeX Warning: Reference `dev-manual/change-management:merge-request-status' on page 611 undefined on input line 67424. [611] LaTeX Warning: Hyper reference `dev-manual/reportstyle:issue-workflow' on page 612 undefined on input line 67487. LaTeX Warning: Reference `dev-manual/reportstyle:issue-workflow' on page 612 un defined on input line 67487. [612] [613] [614] LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 615 undefined on input line 67896. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 615 undef ined on input line 67896. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 615 u ndefined on input line 67896. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 615 undefin ed on input line 67896. [615] Underfull \hbox (badness 10000) in paragraph at lines 67999--68005 []\T1/ptm/m/n/10 The above logic to find the in-stal-la-tion pre-fix is in \T1/ pcr/m/n/10 src/gromacs/commandline/ [616] LaTeX Warning: Hyper reference `dev-manual/build-system:cmake-GMX_BUILD_MANUAL' on page 617 undefined on input line 68095. LaTeX Warning: Reference `dev-manual/build-system:cmake-GMX_BUILD_MANUAL' on pa ge 617 undefined on input line 68095. LaTeX Warning: Hyper reference `dev-manual/build-system:cmake-GMX_BUILD_HELP' o n page 617 undefined on input line 68102. LaTeX Warning: Reference `dev-manual/build-system:cmake-GMX_BUILD_HELP' on page 617 undefined on input line 68102. LaTeX Warning: Hyper reference `dev-manual/doxygen::doc' on page 617 undefined on input line 68172. LaTeX Warning: Reference `dev-manual/doxygen::doc' on page 617 undefined on inp ut line 68172. [617] LaTeX Warning: Hyper reference `dev-manual/gmxtree::doc' on page 618 undefined on input line 68196. LaTeX Warning: Reference `dev-manual/gmxtree::doc' on page 618 undefined on inp ut line 68196. LaTeX Warning: Hyper reference `dev-manual/gmxtree::doc' on page 618 undefined on input line 68205. LaTeX Warning: Reference `dev-manual/gmxtree::doc' on page 618 undefined on inp ut line 68205. [618] LaTeX Warning: Hyper reference `dev-manual/code-formatting::doc' on page 619 un defined on input line 68329. LaTeX Warning: Reference `dev-manual/code-formatting::doc' on page 619 undefine d on input line 68329. [619] LaTeX Warning: Hyper reference `dev-manual/gmxtree::doc' on page 620 undefined on input line 68478. LaTeX Warning: Reference `dev-manual/gmxtree::doc' on page 620 undefined on inp ut line 68478. [620] [621] [622] [623] [624] LaTeX Warning: Hyper reference `dev-manual/error-handling:error-handling' on pa ge 625 undefined on input line 69110. LaTeX Warning: Reference `dev-manual/error-handling:error-handling' on page 625 undefined on input line 69110. Underfull \hbox (badness 6575) in paragraph at lines 69123--69129 []\T1/ptm/m/n/10 Use smart point-ers for mem-ory man-age-ment. By de-fault, use \T1/pcr/m/n/10 std::unique_-ptr \T1/ptm/m/n/10 and [625] LaTeX Warning: Hyper reference `user-guide/terminology:blowing-up' on page 626 undefined on input line 69251. LaTeX Warning: Reference `user-guide/terminology:blowing-up' on page 626 undefi ned on input line 69251. LaTeX Warning: Hyper reference `dev-manual/formatting:code-formatting' on page 626 undefined on input line 69291. LaTeX Warning: Reference `dev-manual/formatting:code-formatting' on page 626 un defined on input line 69291. LaTeX Warning: Hyper reference `dev-manual/commitstyle:code-commitstyle' on pag e 626 undefined on input line 69291. LaTeX Warning: Reference `dev-manual/commitstyle:code-commitstyle' on page 626 undefined on input line 69291. [626] LaTeX Warning: Hyper reference `dev-manual/contribute::doc' on page 627 undefin ed on input line 69297. LaTeX Warning: Reference `dev-manual/contribute::doc' on page 627 undefined on input line 69297. LaTeX Warning: Hyper reference `dev-manual/style:style-guidelines' on page 627 undefined on input line 69365. LaTeX Warning: Reference `dev-manual/style:style-guidelines' on page 627 undefi ned on input line 69365. [627 <./redmine-states.png>] [628] [629] LaTeX Warning: Hyper reference `dev-manual/language-features:implementing-excep tions' on page 630 undefined on input line 69681. LaTeX Warning: Reference `dev-manual/language-features:implementing-exceptions' on page 630 undefined on input line 69681. LaTeX Warning: Hyper reference `dev-manual/overview:dev-doc-layout' on page 630 undefined on input line 69701. LaTeX Warning: Reference `dev-manual/overview:dev-doc-layout' on page 630 undef ined on input line 69701. [630] [631] LaTeX Warning: Hyper reference `dev-manual/gmxtree::doc' on page 632 undefined on input line 69911. LaTeX Warning: Reference `dev-manual/gmxtree::doc' on page 632 undefined on inp ut line 69911. [632] LaTeX Warning: Hyper reference `dev-manual/overview:dev-source-layout' on page 633 undefined on input line 69958. LaTeX Warning: Reference `dev-manual/overview:dev-source-layout' on page 633 un defined on input line 69958. LaTeX Warning: Hyper reference `dev-manual/overview:dev-doc-layout' on page 633 undefined on input line 70022. LaTeX Warning: Reference `dev-manual/overview:dev-doc-layout' on page 633 undef ined on input line 70022. [633] [634] Overfull \vbox (2.30272pt too high) detected at line 70272 [635] [636] [637] Overfull \vbox (1.24654pt too high) detected at line 70475 [638] Underfull \vbox (badness 10000) detected at line 70475 Underfull \vbox (badness 10000) detected at line 70475 [639] [640] [641] LaTeX Warning: Hyper reference `dev-manual/gitlab-ci:containers' on page 642 un defined on input line 70663. LaTeX Warning: Reference `dev-manual/gitlab-ci:containers' on page 642 undefine d on input line 70663. LaTeX Warning: Hyper reference `dev-manual/gitlab-ci:gitlab-ci-tools' on page 6 42 undefined on input line 70665. LaTeX Warning: Reference `dev-manual/gitlab-ci:gitlab-ci-tools' on page 642 und efined on input line 70665. [642] LaTeX Warning: Hyper reference `dev-manual/gitlab-ci:containers' on page 643 un defined on input line 70716. LaTeX Warning: Reference `dev-manual/gitlab-ci:containers' on page 643 undefine d on input line 70716. LaTeX Warning: Hyper reference `dev-manual/gitlab-ci:variables' on page 643 und efined on input line 70758. LaTeX Warning: Reference `dev-manual/gitlab-ci:variables' on page 643 undefined on input line 70758. LaTeX Warning: Hyper reference `dev-manual/gitlab-ci:trigger-post-merge' on pag e 643 undefined on input line 70793. LaTeX Warning: Reference `dev-manual/gitlab-ci:trigger-post-merge' on page 643 undefined on input line 70793. [643] [644] LaTeX Warning: Hyper reference `dev-manual/gitlab-ci:containers' on page 645 un defined on input line 70921. LaTeX Warning: Reference `dev-manual/gitlab-ci:containers' on page 645 undefine d on input line 70921. [645] LaTeX Warning: Hyper reference `dev-manual/gitlab-ci::doc' on page 646 undefine d on input line 71066. LaTeX Warning: Reference `dev-manual/gitlab-ci::doc' on page 646 undefined on i nput line 71066. LaTeX Warning: Hyper reference `dev-manual/gitlab-ci:utility.image_name' on pag e 646 undefined on input line 71067. LaTeX Warning: Reference `dev-manual/gitlab-ci:utility.image_name' on page 646 undefined on input line 71067. [646] [647] LaTeX Warning: Hyper reference `dev-manual/gitlab-ci:module-scripted_gmx_docker _builds' on page 648 undefined on input line 71318. LaTeX Warning: Reference `dev-manual/gitlab-ci:module-scripted_gmx_docker_build s' on page 648 undefined on input line 71318. [648] [649] [650] Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71764. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71764. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71764. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71764. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71768. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71768. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71768. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71768. [651] [652] LaTeX Warning: Hyper reference `dev-manual/doxygen::doc' on page 653 undefined on input line 71944. LaTeX Warning: Reference `dev-manual/doxygen::doc' on page 653 undefined on inp ut line 71944. [653] [654] LaTeX Warning: Hyper reference `dev-manual/formatting::doc' on page 655 undefin ed on input line 72204. LaTeX Warning: Reference `dev-manual/formatting::doc' on page 655 undefined on input line 72204. LaTeX Warning: Hyper reference `dev-manual/includestyle::doc' on page 655 undef ined on input line 72205. LaTeX Warning: Reference `dev-manual/includestyle::doc' on page 655 undefined o n input line 72205. [655] [656] [657] [658] [659] LaTeX Warning: Hyper reference `dev-manual/overview:dev-source-layout' on page 660 undefined on input line 72780. LaTeX Warning: Reference `dev-manual/overview:dev-source-layout' on page 660 un defined on input line 72780. [660] [661] [662] [663] [664] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 665 und efined on input line 73336. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 665 undefined on input line 73336. [665] Chapter 9. [666] Chapter 10. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi' on page 667 undefined on input line 73397. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi' on pa ge 667 undefined on input line 73397. LaTeX Warning: Hyper reference `api/gmxlibs:cmake-Gromacs-libgromacs' on page 6 67 undefined on input line 73408. LaTeX Warning: Reference `api/gmxlibs:cmake-Gromacs-libgromacs' on page 667 und efined on input line 73408. LaTeX Warning: Hyper reference `api/gmxlibs:cmake-GROMACS_SUFFIX' on page 667 u ndefined on input line 73440. LaTeX Warning: Reference `api/gmxlibs:cmake-GROMACS_SUFFIX' on page 667 undefin ed on input line 73440. Underfull \hbox (badness 10000) in paragraph at lines 73438--73442 \T1/ptm/m/n/10 (page []) can be found at \T1/pcr/m/n/10 $GROMACS_-ROOT/share/cm ake/gromacs$GROMACS_-SUFFIX/ LaTeX Warning: Hyper reference `api/gmxlibs:gromacs_check_compiler' on page 667 undefined on input line 73451. LaTeX Warning: Reference `api/gmxlibs:gromacs_check_compiler' on page 667 undef ined on input line 73451. [667] LaTeX Warning: Hyper reference `dev-manual/build-system:cmake-GMX_MPI' on page 668 undefined on input line 73506. LaTeX Warning: Reference `dev-manual/build-system:cmake-GMX_MPI' on page 668 un defined on input line 73506. LaTeX Warning: Hyper reference `dev-manual/build-system:cmake-GMX_DOUBLE' on pa ge 668 undefined on input line 73514. LaTeX Warning: Reference `dev-manual/build-system:cmake-GMX_DOUBLE' on page 668 undefined on input line 73514. LaTeX Warning: Hyper reference `dev-manual/build-system:cmake-GMX_MPI' on page 668 undefined on input line 73514. LaTeX Warning: Reference `dev-manual/build-system:cmake-GMX_MPI' on page 668 un defined on input line 73514. LaTeX Warning: Hyper reference `dev-manual/build-system:cmake-GMXAPI' on page 6 68 undefined on input line 73518. LaTeX Warning: Reference `dev-manual/build-system:cmake-GMXAPI' on page 668 und efined on input line 73518. LaTeX Warning: Hyper reference `dev-manual/build-system:cmake-GMX_DOUBLE' on pa ge 668 undefined on input line 73536. LaTeX Warning: Reference `dev-manual/build-system:cmake-GMX_DOUBLE' on page 668 undefined on input line 73536. LaTeX Warning: Hyper reference `dev-manual/build-system:cmake-GMX_MPI' on page 668 undefined on input line 73536. LaTeX Warning: Reference `dev-manual/build-system:cmake-GMX_MPI' on page 668 un defined on input line 73536. [668] LaTeX Warning: Hyper reference `api/gmxlibs:cmake-GROMACS_SUFFIX' on page 669 u ndefined on input line 73602. LaTeX Warning: Reference `api/gmxlibs:cmake-GROMACS_SUFFIX' on page 669 undefin ed on input line 73602. [669] LaTeX Warning: Hyper reference `api/gmxlibs::doc' on page 670 undefined on inpu t line 73796. LaTeX Warning: Reference `api/gmxlibs::doc' on page 670 undefined on input line 73796. LaTeX Warning: Hyper reference `dev-manual/build-system:cmake-GMXAPI' on page 6 70 undefined on input line 73800. LaTeX Warning: Reference `dev-manual/build-system:cmake-GMXAPI' on page 670 und efined on input line 73800. LaTeX Warning: Hyper reference `dev-manual/build-system:cmake-GMX_INSTALL_LEGAC Y_API' on page 670 undefined on input line 73807. LaTeX Warning: Reference `dev-manual/build-system:cmake-GMX_INSTALL_LEGACY_API' on page 670 undefined on input line 73807. Underfull \hbox (badness 7504) in paragraph at lines 73805--73809 []\T1/ptm/m/n/10 CMake tar-get \T1/pcr/m/n/10 Gromacs::libgromacs\T1/ptm/m/n/10 , en-abled by \T1/pcr/m/sl/10 GMX_-INSTALL_-LEGACY_-API LaTeX Warning: Hyper reference `nblib/index:nblib' on page 670 undefined on inp ut line 73816. LaTeX Warning: Reference `nblib/index:nblib' on page 670 undefined on input lin e 73816. LaTeX Warning: Hyper reference `dev-manual/build-system:cmake-GMX_INSTALL_NBLIB _API' on page 670 undefined on input line 73816. LaTeX Warning: Reference `dev-manual/build-system:cmake-GMX_INSTALL_NBLIB_API' on page 670 undefined on input line 73816. [670] Chapter 11. LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 671 undefined on input line 73864. LaTeX Warning: Reference `release-notes/index:release-notes' on page 671 undefi ned on input line 73864. [671] [672] Underfull \hbox (badness 10000) in paragraph at lines 74013--74021 [][][]\T1/ptm/m/n/10 Is-sue 5292[][] Cor-rectly sug-gest NEON over SVE for CPU builds on Neoverse-v2 at run Underfull \hbox (badness 10000) in paragraph at lines 74013--74021 \T1/ptm/m/n/10 time No longer sug-gest SVE over NEON for CPU builds on Neoverse -v2 at run time LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-init-lambda-counts' on page 673 undefined on input line 74068. LaTeX Warning: Reference `user-guide/mdp-options:mdp-init-lambda-counts' on pag e 673 undefined on input line 74068. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-init-wl-histogram-co unts' on page 673 undefined on input line 74068. LaTeX Warning: Reference `user-guide/mdp-options:mdp-init-wl-histogram-counts' on page 673 undefined on input line 74068. LaTeX Warning: Hyper reference `reference-manual/special/plumed:plumed' on page 673 undefined on input line 74096. LaTeX Warning: Reference `reference-manual/special/plumed:plumed' on page 673 u ndefined on input line 74096. [673] LaTeX Warning: Hyper reference `reference-manual/special/nnpot:nnpot' on page 6 74 undefined on input line 74121. LaTeX Warning: Reference `reference-manual/special/nnpot:nnpot' on page 674 und efined on input line 74121. [674] LaTeX Warning: Hyper reference `reference-manual/file-formats:gro' on page 675 undefined on input line 74252. LaTeX Warning: Reference `reference-manual/file-formats:gro' on page 675 undefi ned on input line 74252. [675] [676] [677] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-epsilon-r' on page 6 78 undefined on input line 74499. LaTeX Warning: Reference `user-guide/mdp-options:mdp-epsilon-r' on page 678 und efined on input line 74499. [678] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-init-lambda-counts' on page 679 undefined on input line 74577. LaTeX Warning: Reference `user-guide/mdp-options:mdp-init-lambda-counts' on pag e 679 undefined on input line 74577. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-init-wl-histogram-co unts' on page 679 undefined on input line 74577. LaTeX Warning: Reference `user-guide/mdp-options:mdp-init-wl-histogram-counts' on page 679 undefined on input line 74577. LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 679 undefined on input line 74609. LaTeX Warning: Reference `release-notes/index:release-notes' on page 679 undefi ned on input line 74609. LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 679 undefined on input line 74643. LaTeX Warning: Reference `release-notes/index:release-notes' on page 679 undefi ned on input line 74643. [679] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 680 undefined on input line 74728. LaTeX Warning: Reference `release-notes/index:release-notes' on page 680 undefi ned on input line 74728. [680] [681] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-couple-moltype' on p age 682 undefined on input line 74885. LaTeX Warning: Reference `user-guide/mdp-options:mdp-couple-moltype' on page 68 2 undefined on input line 74885. [682] [683] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 684 undefined on input line 75066. LaTeX Warning: Reference `release-notes/index:release-notes' on page 684 undefi ned on input line 75066. [684] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rvdw' on page 685 un defined on input line 75174. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rvdw' on page 685 undefine d on input line 75174. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rcoulomb' on page 68 5 undefined on input line 75174. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rcoulomb' on page 685 unde fined on input line 75174. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rvdw' on page 685 un defined on input line 75235. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rvdw' on page 685 undefine d on input line 75235. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-rcoulomb' on page 68 5 undefined on input line 75235. LaTeX Warning: Reference `user-guide/mdp-options:mdp-rcoulomb' on page 685 unde fined on input line 75235. [685] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 686 undefined on input line 75292. LaTeX Warning: Reference `release-notes/index:release-notes' on page 686 undefi ned on input line 75292. Underfull \hbox (badness 7168) in paragraph at lines 75300--75305 []\T1/ptm/m/n/10 In some cases, GRO-MACS could ran-domly crash on neighbor-sear ch steps with \T1/pcr/m/n/10 hip_-queue: [686] [687] Underfull \hbox (badness 10000) in paragraph at lines 75458--75462 []\T1/pcr/m/n/10 NbnxmSetupTest.CanCreateNbnxmGPU \T1/ptm/m/n/10 could crash in GPU builds with an er-ror in LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 688 undefined on input line 75502. LaTeX Warning: Reference `release-notes/index:release-notes' on page 688 undefi ned on input line 75502. [688] [689] LaTeX Warning: Hyper reference `reference-manual/special/colvars:colvars' on pa ge 690 undefined on input line 75704. LaTeX Warning: Reference `reference-manual/special/colvars:colvars' on page 690 undefined on input line 75704. [690] [691] [692] [693] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 694 undefined on input line 76130. LaTeX Warning: Reference `release-notes/index:release-notes' on page 694 undefi ned on input line 76130. [694] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 695 undefined on input line 76154. LaTeX Warning: Reference `release-notes/index:release-notes' on page 695 undefi ned on input line 76154. [695] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 696 undefined on input line 76298. LaTeX Warning: Reference `release-notes/index:release-notes' on page 696 undefi ned on input line 76298. [696] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstlist' on page 697 undefined on input line 76333. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstlist' on page 697 undef ined on input line 76333. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstpcouple' on page 697 undefined on input line 76333. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstpcouple' on page 697 un defined on input line 76333. LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 697 undefined on input line 76405. LaTeX Warning: Reference `release-notes/index:release-notes' on page 697 undefi ned on input line 76405. [697] [698] [699] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 700 undefined on input line 76651. LaTeX Warning: Reference `release-notes/index:release-notes' on page 700 undefi ned on input line 76651. [700] Underfull \hbox (badness 7722) in paragraph at lines 76771--76776 []\T1/ptm/m/n/10 De-pend-ing on the build en-vi-ron-ment, GRO-MACS 2023 and 202 3.1 could in-stall a mal-formed [701] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.runtime .filtered_mpi_environ' on page 702 undefined on input line 76796. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.runtime.filte red_mpi_environ' on page 702 undefined on input line 76796. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.command line_operation' on page 702 undefined on input line 76798. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.commandline_o peration' on page 702 undefined on input line 76798. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun::doc' on page 702 undefine d on input line 76811. LaTeX Warning: Reference `onlinehelp/gmx-mdrun::doc' on page 702 undefined on i nput line 76811. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.mdrun' on page 702 undefined on input line 76818. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.mdrun' on pag e 702 undefined on input line 76818. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.mdrun' on page 702 undefined on input line 76827. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.mdrun' on pag e 702 undefined on input line 76827. [702] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 703 undefined on input line 76934. LaTeX Warning: Reference `release-notes/index:release-notes' on page 703 undefi ned on input line 76934. [703] [704] LaTeX Warning: Hyper reference `onlinehelp/gmx-dssp:gmx-dssp' on page 705 undef ined on input line 77186. LaTeX Warning: Reference `onlinehelp/gmx-dssp:gmx-dssp' on page 705 undefined o n input line 77186. [705] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.utility .join_path' on page 706 undefined on input line 77217. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.utility.join_ path' on page 706 undefined on input line 77217. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.simulat ion.mdrun.OutputDataProxy' on page 706 undefined on input line 77220. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.simulation.md run.OutputDataProxy' on page 706 undefined on input line 77220. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.mdrun' on page 706 undefined on input line 77236. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.mdrun' on pag e 706 undefined on input line 77236. LaTeX Warning: Hyper reference `install-guide/index:cufftmp-installation' on pa ge 706 undefined on input line 77279. LaTeX Warning: Reference `install-guide/index:cufftmp-installation' on page 706 undefined on input line 77279. LaTeX Warning: Hyper reference `install-guide/index:heffte-installation' on pag e 706 undefined on input line 77280. LaTeX Warning: Reference `install-guide/index:heffte-installation' on page 706 undefined on input line 77280. [706] [707] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi' on page 708 undefined on input line 77420. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi' on pa ge 708 undefined on input line 77420. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi' on page 708 undefined on input line 77423. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi' on pa ge 708 undefined on input line 77423. [708] [709] [710] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 711 undefined on input line 77715. LaTeX Warning: Reference `release-notes/index:release-notes' on page 711 undefi ned on input line 77715. LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 711 undefined on input line 77765. LaTeX Warning: Reference `release-notes/index:release-notes' on page 711 undefi ned on input line 77765. [711] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 712 undefined on input line 77871. LaTeX Warning: Reference `release-notes/index:release-notes' on page 712 undefi ned on input line 77871. [712] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 713 und efined on input line 77906. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 713 undefined on input line 77906. LaTeX Warning: Hyper reference `onlinehelp/gmx-awh:gmx-awh' on page 713 undefin ed on input line 77951. LaTeX Warning: Reference `onlinehelp/gmx-awh:gmx-awh' on page 713 undefined on input line 77951. LaTeX Warning: Hyper reference `onlinehelp/gmx-awh:gmx-awh' on page 713 undefin ed on input line 77953. LaTeX Warning: Reference `onlinehelp/gmx-awh:gmx-awh' on page 713 undefined on input line 77953. [713] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 714 undefined on input line 77993. LaTeX Warning: Reference `release-notes/index:release-notes' on page 714 undefi ned on input line 77993. [714] LaTeX Warning: Hyper reference `onlinehelp/gmx-make_ndx:gmx-make-ndx' on page 7 15 undefined on input line 78067. LaTeX Warning: Reference `onlinehelp/gmx-make_ndx:gmx-make-ndx' on page 715 und efined on input line 78067. LaTeX Warning: Hyper reference `onlinehelp/gmx-select:gmx-select' on page 715 u ndefined on input line 78067. LaTeX Warning: Reference `onlinehelp/gmx-select:gmx-select' on page 715 undefin ed on input line 78067. LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 715 undefined on input line 78145. LaTeX Warning: Reference `release-notes/index:release-notes' on page 715 undefi ned on input line 78145. [715] LaTeX Warning: Hyper reference `user-guide/known-issues:gmx-users-known-issues' on page 716 undefined on input line 78222. LaTeX Warning: Reference `user-guide/known-issues:gmx-users-known-issues' on pa ge 716 undefined on input line 78222. [716] [717] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 718 undefined on input line 78352. LaTeX Warning: Reference `release-notes/index:release-notes' on page 718 undefi ned on input line 78352. [718] [719] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi' on page 720 undefined on input line 78548. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi' on pa ge 720 undefined on input line 78548. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.command line_operation' on page 720 undefined on input line 78548. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.commandline_o peration' on page 720 undefined on input line 78548. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.command line_operation' on page 720 undefined on input line 78554. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.commandline_o peration' on page 720 undefined on input line 78554. [720] [721] LaTeX Warning: Hyper reference `reference-manual/references:refbeutler94' on pa ge 722 undefined on input line 78734. LaTeX Warning: Reference `reference-manual/references:refbeutler94' on page 722 undefined on input line 78734. LaTeX Warning: Hyper reference `reference-manual/references:refgapsys2012' on p age 722 undefined on input line 78734. LaTeX Warning: Reference `reference-manual/references:refgapsys2012' on page 72 2 undefined on input line 78734. [722] [723] [724] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.command line_operation' on page 725 undefined on input line 79057. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.commandline_o peration' on page 725 undefined on input line 79057. [725] [726] [727] [728] LaTeX Warning: Hyper reference `gmxapi/userguide/install::doc' on page 729 unde fined on input line 79472. LaTeX Warning: Reference `gmxapi/userguide/install::doc' on page 729 undefined on input line 79472. [729] LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:module-gmxapi. simulation' on page 730 undefined on input line 79581. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi.simula tion' on page 730 undefined on input line 79581. LaTeX Warning: Hyper reference `gmxapi/userguide/pythonreference:gmxapi.command line_operation' on page 730 undefined on input line 79585. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:gmxapi.commandline_o peration' on page 730 undefined on input line 79585. [730] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 731 undefined on input line 79629. LaTeX Warning: Reference `release-notes/index:release-notes' on page 731 undefi ned on input line 79629. LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 731 undefined on input line 79666. LaTeX Warning: Reference `release-notes/index:release-notes' on page 731 undefi ned on input line 79666. [731] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 732 undefined on input line 79784. LaTeX Warning: Reference `release-notes/index:release-notes' on page 732 undefi ned on input line 79784. [732] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 733 undefined on input line 79875. LaTeX Warning: Reference `release-notes/index:release-notes' on page 733 undefi ned on input line 79875. [733] [734] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 735 undefined on input line 80012. LaTeX Warning: Reference `release-notes/index:release-notes' on page 735 undefi ned on input line 80012. [735] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 736 undefined on input line 80163. LaTeX Warning: Reference `release-notes/index:release-notes' on page 736 undefi ned on input line 80163. [736] [737] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 738 undefined on input line 80312. LaTeX Warning: Reference `release-notes/index:release-notes' on page 738 undefi ned on input line 80312. [738] [739] [740] LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 741 u ndefined on input line 80584. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 741 undefin ed on input line 80584. [741] [742] [743] [744] [745] [746] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 747 undefined on input line 81231. LaTeX Warning: Reference `release-notes/index:release-notes' on page 747 undefi ned on input line 81231. [747] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-pcoupl-MTTK' o n page 748 undefined on input line 81281. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-pcoupl-MTTK' on page 748 undefined on input line 81281. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-tcoupl-nose-ho over' on page 748 undefined on input line 81281. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-tcoupl-nose-hoover' on page 748 undefined on input line 81281. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-tcoupl-nose-ho over' on page 748 undefined on input line 81297. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-tcoupl-nose-hoover' on page 748 undefined on input line 81297. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-pcoupl-MTTK' o n page 748 undefined on input line 81314. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-pcoupl-MTTK' on page 748 undefined on input line 81314. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-tcoupl-nose-ho over' on page 748 undefined on input line 81314. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-tcoupl-nose-hoover' on page 748 undefined on input line 81314. [748] [749] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 750 undefined on input line 81425. LaTeX Warning: Reference `release-notes/index:release-notes' on page 750 undefi ned on input line 81425. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 750 u ndefined on input line 81500. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 750 undefin ed on input line 81500. [750] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 751 undefined on input line 81620. LaTeX Warning: Reference `release-notes/index:release-notes' on page 751 undefi ned on input line 81620. [751] [752] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 753 undefined on input line 81726. LaTeX Warning: Reference `release-notes/index:release-notes' on page 753 undefi ned on input line 81726. [753] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 754 undefined on input line 81840. LaTeX Warning: Reference `release-notes/index:release-notes' on page 754 undefi ned on input line 81840. [754] [755] [756] LaTeX Warning: Hyper reference `gmxapi/index:gmxapi' on page 757 undefined on i nput line 82153. LaTeX Warning: Reference `gmxapi/index:gmxapi' on page 757 undefined on input l ine 82153. [757] LaTeX Warning: Hyper reference `onlinehelp/gmx-convert-trj:gmx-convert-trj' on page 758 undefined on input line 82280. LaTeX Warning: Reference `onlinehelp/gmx-convert-trj:gmx-convert-trj' on page 7 58 undefined on input line 82280. LaTeX Warning: Hyper reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 758 undefined on input line 82281. LaTeX Warning: Reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 758 undef ined on input line 82281. LaTeX Warning: Hyper reference `reference-manual/file-formats:ndx' on page 758 undefined on input line 82285. LaTeX Warning: Reference `reference-manual/file-formats:ndx' on page 758 undefi ned on input line 82285. LaTeX Warning: Hyper reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 758 undefined on input line 82286. LaTeX Warning: Reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 758 undef ined on input line 82286. [758] LaTeX Warning: Hyper reference `onlinehelp/gmx-cluster:gmx-cluster' on page 759 undefined on input line 82294. LaTeX Warning: Reference `onlinehelp/gmx-cluster:gmx-cluster' on page 759 undef ined on input line 82294. LaTeX Warning: Hyper reference `onlinehelp/gmx-extract-cluster:gmx-extract-clus ter' on page 759 undefined on input line 82294. LaTeX Warning: Reference `onlinehelp/gmx-extract-cluster:gmx-extract-cluster' o n page 759 undefined on input line 82294. LaTeX Warning: Hyper reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 759 undefined on input line 82296. LaTeX Warning: Reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 759 undef ined on input line 82296. [759] [760] [761] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 762 undefined on input line 82630. LaTeX Warning: Reference `release-notes/index:release-notes' on page 762 undefi ned on input line 82630. [762] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 763 undefined on input line 82706. LaTeX Warning: Reference `release-notes/index:release-notes' on page 763 undefi ned on input line 82706. [763] [764] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 765 undefined on input line 82880. LaTeX Warning: Reference `release-notes/index:release-notes' on page 765 undefi ned on input line 82880. [765] [766] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 767 undefined on input line 83061. LaTeX Warning: Reference `release-notes/index:release-notes' on page 767 undefi ned on input line 83061. LaTeX Warning: Hyper reference `onlinehelp/gmx-hbond:gmx-hbond' on page 767 und efined on input line 83142. LaTeX Warning: Reference `onlinehelp/gmx-hbond:gmx-hbond' on page 767 undefined on input line 83142. [767] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 768 undefined on input line 83198. LaTeX Warning: Reference `release-notes/index:release-notes' on page 768 undefi ned on input line 83198. [768] LaTeX Warning: Hyper reference `release-notes/2019/2019.1:release-notes-2019-1- gpu' on page 769 undefined on input line 83320. LaTeX Warning: Reference `release-notes/2019/2019.1:release-notes-2019-1-gpu' o n page 769 undefined on input line 83320. LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 769 undefined on input line 83334. LaTeX Warning: Reference `release-notes/index:release-notes' on page 769 undefi ned on input line 83334. [769] [770] [771] LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 772 undefined on input line 83538. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 772 undefi ned on input line 83538. LaTeX Warning: Hyper reference `reference-manual/file-formats:ndx' on page 772 undefined on input line 83539. LaTeX Warning: Reference `reference-manual/file-formats:ndx' on page 772 undefi ned on input line 83539. LaTeX Warning: Hyper reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 772 undefined on input line 83540. LaTeX Warning: Reference `onlinehelp/gmx-trjconv:gmx-trjconv' on page 772 undef ined on input line 83540. LaTeX Warning: Hyper reference `reference-manual/file-formats:ndx' on page 772 undefined on input line 83541. LaTeX Warning: Reference `reference-manual/file-formats:ndx' on page 772 undefi ned on input line 83541. LaTeX Warning: Hyper reference `reference-manual/file-formats:pdb' on page 772 undefined on input line 83542. LaTeX Warning: Reference `reference-manual/file-formats:pdb' on page 772 undefi ned on input line 83542. [772] [773] [774] [775] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 776 undefined on input line 83996. LaTeX Warning: Reference `release-notes/index:release-notes' on page 776 undefi ned on input line 83996. [776] LaTeX Warning: Hyper reference `release-notes/2018/2018.6:release-notes-2018-6- gpu' on page 777 undefined on input line 84035. LaTeX Warning: Reference `release-notes/2018/2018.6:release-notes-2018-6-gpu' o n page 777 undefined on input line 84035. LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 777 undefined on input line 84048. LaTeX Warning: Reference `release-notes/index:release-notes' on page 777 undefi ned on input line 84048. LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 777 undefined on input line 84110. LaTeX Warning: Reference `release-notes/index:release-notes' on page 777 undefi ned on input line 84110. [777] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 778 und efined on input line 84163. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 778 undefined on input line 84163. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 778 und efined on input line 84164. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 778 undefined on input line 84164. [778] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 779 undefined on input line 84240. LaTeX Warning: Reference `release-notes/index:release-notes' on page 779 undefi ned on input line 84240. [779] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 780 und efined on input line 84381. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 780 undefined on input line 84381. LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 780 undefined on input line 84403. LaTeX Warning: Reference `release-notes/index:release-notes' on page 780 undefi ned on input line 84403. [780] [781] [782] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 783 undefined on input line 84623. LaTeX Warning: Reference `release-notes/index:release-notes' on page 783 undefi ned on input line 84623. [783] [784] LaTeX Warning: Hyper reference `release-notes/index:release-notes' on page 785 undefined on input line 84854. LaTeX Warning: Reference `release-notes/index:release-notes' on page 785 undefi ned on input line 84854. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nsttcouple' on page 785 undefined on input line 84866. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nsttcouple' on page 785 un defined on input line 84866. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-nstpcouple' on page 785 undefined on input line 84866. LaTeX Warning: Reference `user-guide/mdp-options:mdp-nstpcouple' on page 785 un defined on input line 84866. [785] [786] [787] [788] [789] [790] LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 791 und efined on input line 85398. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 791 undefined on input line 85398. [791] LaTeX Warning: Hyper reference `onlinehelp/gmx-nmr:gmx-nmr' on page 792 undefin ed on input line 85531. LaTeX Warning: Reference `onlinehelp/gmx-nmr:gmx-nmr' on page 792 undefined on input line 85531. LaTeX Warning: Hyper reference `onlinehelp/gmx-energy:gmx-energy' on page 792 u ndefined on input line 85532. LaTeX Warning: Reference `onlinehelp/gmx-energy:gmx-energy' on page 792 undefin ed on input line 85532. LaTeX Warning: Hyper reference `onlinehelp/gmx-nmr:gmx-nmr' on page 792 undefin ed on input line 85538. LaTeX Warning: Reference `onlinehelp/gmx-nmr:gmx-nmr' on page 792 undefined on input line 85538. LaTeX Warning: Hyper reference `onlinehelp/gmx-traj:gmx-traj' on page 792 undef ined on input line 85546. LaTeX Warning: Reference `onlinehelp/gmx-traj:gmx-traj' on page 792 undefined o n input line 85546. [792] LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 793 undefined on input line 85610. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 793 undef ined on input line 85610. LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-cutoff-scheme- Verlet' on page 793 undefined on input line 85612. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-cutoff-scheme-Verlet ' on page 793 undefined on input line 85612. LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 793 u ndefined on input line 85618. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 793 undefin ed on input line 85618. [793] LaTeX Warning: Hyper reference `user-guide/mdp-options:mdp-value-coulombtype-PM E-User' on page 794 undefined on input line 85766. LaTeX Warning: Reference `user-guide/mdp-options:mdp-value-coulombtype-PME-User ' on page 794 undefined on input line 85766. [794] LaTeX Warning: Hyper reference `onlinehelp/gmx-grompp:gmx-grompp' on page 795 u ndefined on input line 85831. LaTeX Warning: Reference `onlinehelp/gmx-grompp:gmx-grompp' on page 795 undefin ed on input line 85831. LaTeX Warning: Hyper reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 795 undefined on input line 85853. LaTeX Warning: Reference `onlinehelp/gmx-pdb2gmx:gmx-pdb2gmx' on page 795 undef ined on input line 85853. [795] LaTeX Warning: Hyper reference `onlinehelp/gmx-solvate:gmx-solvate' on page 796 undefined on input line 85871. LaTeX Warning: Reference `onlinehelp/gmx-solvate:gmx-solvate' on page 796 undef ined on input line 85871. [796] [797] LaTeX Warning: Hyper reference `onlinehelp/gmx-convert-tpr:gmx-convert-tpr' on page 798 undefined on input line 86109. LaTeX Warning: Reference `onlinehelp/gmx-convert-tpr:gmx-convert-tpr' on page 7 98 undefined on input line 86109. LaTeX Warning: Hyper reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 798 und efined on input line 86138. LaTeX Warning: Reference `onlinehelp/gmx-mdrun:gmx-mdrun' on page 798 undefined on input line 86138. [798] [799] [800] [801] [802] [803] [804] [805] [806] [807] [808] [809] [810] [811] [812] [813] [814] [815] [816] Overfull \hbox (18.01631pt too wide) in paragraph at lines 87925--87928 []\T1/ptm/m/n/10 Changed multi-simulation nsteps be-haviour ^^P^^Q^^Q^^Q^^Q^^Q^ ^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^ Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q ^^Q^^Q^^Q^^Q^^Q^^Q^^Q- Underfull \hbox (badness 10000) in paragraph at lines 87925--87928 [817] [818] [819] [820] [821] [822] [823] [824] [825] [826] [827] LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi' on pa ge 828 undefined on input line 88967. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi._gmxap i' on page 828 undefined on input line 88968. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi._loggi ng' on page 828 undefined on input line 88969. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi.except ions' on page 828 undefined on input line 88970. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi.runtim e' on page 828 undefined on input line 88971. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi.simula tion' on page 828 undefined on input line 88972. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi.utilit y' on page 828 undefined on input line 88973. LaTeX Warning: Reference `gmxapi/userguide/pythonreference:module-gmxapi.versio n' on page 828 undefined on input line 88974. LaTeX Warning: Reference `dev-manual/gitlab-ci:module-scripted_gmx_docker_build s' on page 828 undefined on input line 88977. LaTeX Warning: Reference `dev-manual/gitlab-ci:module-utility' on page 828 unde fined on input line 88980. [828] No file gromacs.ind. (./gromacs.aux) kpathsea: Running mktexpk --mfmode / --bdpi 600 --mag 1+0/600 --dpi 600 tcit1000 mkdir: cannot create directory '././nonexistent': Permission denied mktexpk: Running mf-nowin -progname=mf \mode:=ljfour; mag:=1+0/600; nonstopmode; input tcit1000 This is METAFONT, Version 2.71828182 (TeX Live 2025/dev/Debian) (preloaded base=mf) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/tcit1000.mf (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/exbase.mf) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/tcit.mf (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txsymb.mf Ok (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/exaccess.mf Ok) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txpseudo.mf Ok) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txaccent.mf Ok [0] [1] [2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [27] [29]) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txgen.mf Ok [100] [109] [98] [99] [108]) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txsymbol.mf Ok [13] [18] [21] [22] [23] [24] [25] [26] [28] [31] [32] [36] [39] [44] [45] [46] [42] [47] [60] [61] [62] [77] [79] [87] [110] [91] [93] [94] [95] [96] [126] [127] [128] [129] [130] [131] [132] [133] [134] [135] [136] [137] [138] [139] [140] [141] [142] [143] [144] [145] [146] [147] [148] [149] [150] [151] [152] [153] [154] [155] [156] [157] [158] [159] [160] [161] [162] [163] [164] [165] [166] [167] [168] [169] [171] [172] [173] [174] [175] [177] [176] [180] [181] [182] [183] [184] [187] [191] [214] [246]) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txitlod.mf Ok [48] [49] [53] [54] [56] [57] [50] [51] [52] [55]) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txisuper.mf Ok [185] [178] [179] [170] [186]) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txifract.mf Ok [188] [189] [190]) ) ) ) Font metrics written on tcit1000.tfm. Output written on tcit1000.600gf (128 characters, 19308 bytes). Transcript written on tcit1000.log. mktexpk: /tmp/texfonts/pk/ljfour/jknappen/ec/tcit1000.600pk: successfully generated. LaTeX Warning: There were undefined references. LaTeX Warning: Label(s) may have changed. Rerun to get cross-references right. Package rerunfilecheck Warning: File `gromacs.out' has changed. (rerunfilecheck) Rerun to get outlines right (rerunfilecheck) or use package `bookmark'. ) (see the transcript file for additional information) kpathsea: Running mktexpk --mfmode / --bdpi 600 --mag 1+0/600 --dpi 600 tcrm1000 mkdir: cannot create directory '././nonexistent': Permission denied mktexpk: Running mf-nowin -progname=mf \mode:=ljfour; mag:=1+0/600; nonstopmode; input tcrm1000 This is METAFONT, Version 2.71828182 (TeX Live 2025/dev/Debian) (preloaded base=mf) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/tcrm1000.mf (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/exbase.mf) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/tcrm.mf (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txsymb.mf Ok (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/exaccess.mf Ok) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txpseudo.mf Ok) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txaccent.mf Ok [0] [1] [2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [27] [29]) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txgen.mf Ok [100] [109] [98] [99] [108]) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txsymbol.mf Ok [13] [18] [21] [22] [23] [24] [25] [26] [28] [31] [32] [36] [39] [44] [45] [46] [42] [47] [60] [61] [62] [77] [79] [87] [110] [91] [93] [94] [95] [96] [126] [127] [128] [129] [130] [131] [132] [133] [134] [135] [136] [137] [138] [139] [140] [141] [142] [143] [144] [145] [146] [147] [148] [149] [150] [151] [152] [153] [154] [155] [156] [157] [158] [159] [160] [161] [162] [163] [164] [165] [166] [167] [168] [169] [171] [172] [173] [174] [175] [177] [176] [180] [181] [182] [183] [184] [187] [191] [214] [246]) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txromod.mf Ok [48] [49] [50] [51] [52] [53] [54] [55] [56] [57]) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txrsuper.mf Ok [185] [178] [179] [170] [186]) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txrfract.mf Ok [188] [189] [190]) ) ) ) (some charht values had to be adjusted by as much as 0.06943pt) Font metrics written on tcrm1000.tfm. Output written on tcrm1000.600gf (128 characters, 23548 bytes). Transcript written on tcrm1000.log. mktexpk: /tmp/texfonts/pk/ljfour/jknappen/ec/tcrm1000.600pk: successfully generated. kpathsea: Running mktexpk --mfmode / --bdpi 600 --mag 1+0/600 --dpi 600 tctt1000 mkdir: cannot create directory '././nonexistent': Permission denied mktexpk: Running mf-nowin -progname=mf \mode:=ljfour; mag:=1+0/600; nonstopmode; input tctt1000 This is METAFONT, Version 2.71828182 (TeX Live 2025/dev/Debian) (preloaded base=mf) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/tctt1000.mf (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/exbase.mf) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/tctt.mf (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txsymb.mf Ok (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/exaccess.mf Ok) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txpseudo.mf Ok) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txaccent.mf Ok [0] [1] [2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [27] [29]) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txgen.mf Ok [100] [109] [98] [99] [108]) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txsymbol.mf Ok [13] [18] [21] [22] [23] [24] [25] [26] [28] [31] [32] [36] [39] [44] [45] [46] [42] [47] [60] [61] [62] [77] [79] [87] [110] [91] [93] [94] [95] [96] [126] [127] [128] [129] [130] [131] [132] [133] [134] [135] [136] [137] [138] [139] [140] [141] [142] [143] [144] [145] [146] [147] [148] [149] [150] [151] [152] [153] [154] [155] [156] [157] [158] [159] [160] [161] [162] [163] [164] [165] [166] [167] [168] [169] [171] [172] [173] [174] [175] [177] [176] [180] [181] [182] [183] [184] [187] [191] [214] [246]) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txromod.mf Ok [48] [49] [50] [51] [52] [53] [54] [55] [56] [57]) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txrsuper.mf Ok [185] [178] [179] [170] [186]) (/usr/share/texlive/texmf-dist/fonts/source/jknappen/ec/txrfract.mf Ok [188] [189] [190]) ) ) ) Font metrics written on tctt1000.tfm. Output written on tctt1000.600gf (128 characters, 19540 bytes). Transcript written on tctt1000.log. mktexpk: /tmp/texfonts/pk/ljfour/jknappen/ec/tctt1000.600pk: successfully generated. < /usr/share/texlive/texmf-dist/fonts/type1/public/amsfonts/symbols/msbm10.pfb> Output written on gromacs.pdf (830 pages, 13339881 bytes). Transcript written on gromacs.log. cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex This is pdfTeX, Version 3.141592653-2.6-1.40.26 (TeX Live 2025/dev/Debian) (preloaded format=pdflatex) restricted \write18 enabled. entering extended mode (./gromacs.tex LaTeX2e <2024-11-01> patch level 1 L3 programming layer <2024-12-25> (./sphinxmanual.cls Document Class: sphinxmanual 2019/12/01 v2.3.0 Document class (Sphinx manual) (/usr/share/texlive/texmf-dist/tex/latex/base/report.cls Document Class: report 2024/06/29 v1.4n Standard LaTeX document class (/usr/share/texlive/texmf-dist/tex/latex/base/size10.clo))) (/usr/share/texlive/texmf-dist/tex/latex/base/inputenc.sty) (/usr/share/texlive/texmf-dist/tex/latex/cmap/cmap.sty) (/usr/share/texlive/texmf-dist/tex/latex/base/fontenc.sty<>) (/usr/share/texlive/texmf-dist/tex/latex/amsmath/amsmath.sty For additional information on amsmath, use the `?' option. (/usr/share/texlive/texmf-dist/tex/latex/amsmath/amstext.sty (/usr/share/texlive/texmf-dist/tex/latex/amsmath/amsgen.sty)) (/usr/share/texlive/texmf-dist/tex/latex/amsmath/amsbsy.sty) (/usr/share/texlive/texmf-dist/tex/latex/amsmath/amsopn.sty)) (/usr/share/texlive/texmf-dist/tex/latex/amsfonts/amssymb.sty (/usr/share/texlive/texmf-dist/tex/latex/amsfonts/amsfonts.sty)) (/usr/share/texlive/texmf-dist/tex/generic/babel/babel.sty (/usr/share/texlive/texmf-dist/tex/generic/babel/txtbabel.def) (/usr/share/texlive/texmf-dist/tex/generic/babel-english/english.ldf)) (/usr/share/texlive/texmf-dist/tex/generic/babel/locale/en/babel-english.tex) (/usr/share/texmf/tex/latex/tex-gyre/tgtermes.sty (/usr/share/texlive/texmf-dist/tex/latex/kvoptions/kvoptions.sty (/usr/share/texlive/texmf-dist/tex/latex/graphics/keyval.sty) (/usr/share/texlive/texmf-dist/tex/generic/ltxcmds/ltxcmds.sty) (/usr/share/texlive/texmf-dist/tex/latex/kvsetkeys/kvsetkeys.sty))) (/usr/share/texmf/tex/latex/tex-gyre/tgheros.sty) (/usr/share/texlive/texmf-dist/tex/latex/fncychap/fncychap.sty) (./sphinx.sty (/usr/share/texlive/texmf-dist/tex/latex/xcolor/xcolor.sty (/usr/share/texlive/texmf-dist/tex/latex/graphics-cfg/color.cfg) (/usr/share/texlive/texmf-dist/tex/latex/graphics-def/pdftex.def) (/usr/share/texlive/texmf-dist/tex/latex/graphics/mathcolor.ltx)) (./sphinxoptionshyperref.sty) (./sphinxoptionsgeometry.sty) (/usr/share/texlive/texmf-dist/tex/latex/base/textcomp.sty) (/usr/share/texlive/texmf-dist/tex/latex/float/float.sty) (/usr/share/texlive/texmf-dist/tex/latex/wrapfig/wrapfig.sty) (/usr/share/texlive/texmf-dist/tex/latex/capt-of/capt-of.sty) (/usr/share/texlive/texmf-dist/tex/latex/tools/multicol.sty) (/usr/share/texlive/texmf-dist/tex/latex/graphics/graphicx.sty (/usr/share/texlive/texmf-dist/tex/latex/graphics/graphics.sty (/usr/share/texlive/texmf-dist/tex/latex/graphics/trig.sty) (/usr/share/texlive/texmf-dist/tex/latex/graphics-cfg/graphics.cfg))) (./sphinxlatexgraphics.sty) (./sphinxpackageboxes.sty (/usr/share/texlive/texmf-dist/tex/latex/pict2e/pict2e.sty (/usr/share/texlive/texmf-dist/tex/latex/pict2e/pict2e.cfg) (/usr/share/texlive/texmf-dist/tex/latex/pict2e/p2e-pdftex.def)) (/usr/share/texlive/texmf-dist/tex/latex/ellipse/ellipse.sty)) (./sphinxlatexadmonitions.sty (/usr/share/texlive/texmf-dist/tex/latex/framed/framed.sty) (./sphinxpackagefootnote.sty)) (./sphinxlatexliterals.sty (/usr/share/texlive/texmf-dist/tex/latex/fancyvrb/fancyvrb.sty) (/usr/share/texlive/texmf-dist/tex/latex/base/alltt.sty) (/usr/share/texlive/texmf-dist/tex/latex/upquote/upquote.sty) (/usr/share/texlive/texmf-dist/tex/latex/needspace/needspace.sty)) (./sphinxlatexshadowbox.sty) (./sphinxlatexcontainers.sty) (./sphinxhighlight.sty) (./sphinxlatextables.sty (/usr/share/texlive/texmf-dist/tex/latex/tabulary/tabulary.sty (/usr/share/texlive/texmf-dist/tex/latex/tools/array.sty)) (/usr/share/texlive/texmf-dist/tex/latex/tools/longtable.sty) (/usr/share/texlive/texmf-dist/tex/latex/varwidth/varwidth.sty) (/usr/share/texlive/texmf-dist/tex/latex/colortbl/colortbl.sty) (/usr/share/texlive/texmf-dist/tex/latex/booktabs/booktabs.sty)) (./sphinxlatexnumfig.sty) (./sphinxlatexlists.sty) (./sphinxlatexindbibtoc.sty (/usr/share/texlive/texmf-dist/tex/latex/base/makeidx.sty)) (./sphinxlatexstylepage.sty (/usr/share/texlive/texmf-dist/tex/latex/parskip/parskip.sty (/usr/share/texlive/texmf-dist/tex/latex/etoolbox/etoolbox.sty)) (/usr/share/texlive/texmf-dist/tex/latex/fancyhdr/fancyhdr.sty)) (./sphinxlatexstyleheadings.sty (/usr/share/texlive/texmf-dist/tex/latex/titlesec/titlesec.sty)) (./sphinxlatexstyletext.sty) (./sphinxlatexobjects.sty)) (/usr/share/texlive/texmf-dist/tex/latex/geometry/geometry.sty (/usr/share/texlive/texmf-dist/tex/generic/iftex/ifvtex.sty (/usr/share/texlive/texmf-dist/tex/generic/iftex/iftex.sty))) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/hyperref.sty (/usr/share/texlive/texmf-dist/tex/generic/kvdefinekeys/kvdefinekeys.sty) (/usr/share/texlive/texmf-dist/tex/generic/pdfescape/pdfescape.sty (/usr/share/texlive/texmf-dist/tex/generic/pdftexcmds/pdftexcmds.sty (/usr/share/texlive/texmf-dist/tex/generic/infwarerr/infwarerr.sty))) (/usr/share/texlive/texmf-dist/tex/latex/hycolor/hycolor.sty) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/nameref.sty (/usr/share/texlive/texmf-dist/tex/latex/refcount/refcount.sty) (/usr/share/texlive/texmf-dist/tex/generic/gettitlestring/gettitlestring.sty)) (/usr/share/texlive/texmf-dist/tex/generic/stringenc/stringenc.sty) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/pd1enc.def) (/usr/share/texlive/texmf-dist/tex/generic/intcalc/intcalc.sty) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/puenc.def) (/usr/share/texlive/texmf-dist/tex/latex/url/url.sty) (/usr/share/texlive/texmf-dist/tex/generic/bitset/bitset.sty (/usr/share/texlive/texmf-dist/tex/generic/bigintcalc/bigintcalc.sty)) (/usr/share/texlive/texmf-dist/tex/latex/base/atbegshi-ltx.sty)) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/hpdftex.def (/usr/share/texlive/texmf-dist/tex/latex/base/atveryend-ltx.sty) (/usr/share/texlive/texmf-dist/tex/latex/rerunfilecheck/rerunfilecheck.sty (/usr/share/texlive/texmf-dist/tex/generic/uniquecounter/uniquecounter.sty))) (/usr/share/texlive/texmf-dist/tex/latex/hypcap/hypcap.sty (/usr/share/texlive/texmf-dist/tex/latex/letltxmacro/letltxmacro.sty)) (./sphinxmessages.sty) (./here.sty) (./picins.sty Option `picins' Version 3.0 Sep. 1992, TH Darmstadt/HRZ) (./underscore.sty) ==> First Aid for underscore.sty no longer applied! Expected: 2006/09/13 but found: 2001/10/12 so I'm assuming it got fixed. (/usr/share/texlive/texmf-dist/tex/latex/tools/tabularx.sty) (/usr/share/texlive/texmf-dist/tex/latex/tools/dcolumn.sty) (/usr/share/texlive/texmf-dist/tex/latex/psnfss/times.sty) (/usr/share/texlive/texmf-dist/tex/latex/base/ifthen.sty) (/usr/share/texlive/texmf-dist/tex/latex/enumitem/enumitem.sty) (/usr/share/texlive/texmf-dist/tex/latex/pdflscape/pdflscape.sty (/usr/share/texlive/texmf-dist/tex/latex/pdflscape/pdflscape-nometadata.sty (/usr/share/texlive/texmf-dist/tex/latex/graphics/lscape.sty))) Writing index file gromacs.idx (/usr/share/texlive/texmf-dist/tex/latex/psnfss/t1ptm.fd) (/usr/share/texlive/texmf-dist/tex/latex/l3backend/l3backend-pdftex.def) LaTeX Warning: Unused global option(s): [11]. (./gromacs.aux LaTeX Warning: Label `footnotemark.4' multiply defined. LaTeX Warning: Label `footnotemark.5' multiply defined. LaTeX Warning: Label `footnotemark.6' multiply defined. ) (/usr/share/texlive/texmf-dist/tex/context/base/mkii/supp-pdf.mkii [Loading MPS to PDF converter (version 2006.09.02).] ) (/usr/share/texlive/texmf-dist/tex/latex/epstopdf-pkg/epstopdf-base.sty (/usr/share/texlive/texmf-dist/tex/latex/latexconfig/epstopdf-sys.cfg)) *geometry* driver: auto-detecting *geometry* detected driver: pdftex (./gromacs.out) (./gromacs.out) (/usr/share/texlive/texmf-dist/tex/latex/psnfss/t1pcr.fd) (/usr/share/texlive/texmf-dist/tex/latex/psnfss/t1phv.fd)<><><><> (/usr/share/texlive/texmf-dist/tex/latex/amsfonts/umsa.fd) (/usr/share/texlive/texmf-dist/tex/latex/amsfonts/umsb.fd) [1{/var/lib/texmf/fonts/map/pdftex/updmap/pdftex.map}{/usr/share/texlive/texmf- dist/fonts/enc/dvips/base/8r.enc} <./gmx_falcon_blue.png>] (./gromacs.toc [1] [2] [3] [4] [5] [6] [7] [8]) [9] [1] Chapter 1. (/usr/share/texlive/texmf-dist/tex/latex/psnfss/ts1ptm.fd) [2] Chapter 2. (/usr/share/texlive/texmf-dist/tex/latex/psnfss/ts1pcr.fd) [3] Underfull \hbox (badness 5105) in paragraph at lines 303--311 \T1/pcr/m/n/10 CXX_-FLAGS\T1/ptm/m/n/10 . A clang com-piler is re-quired with v er-sion >=19. If you want to check which [4] [5] [6] [7] [8] Underfull \hbox (badness 10000) in paragraph at lines 881--886 []\T1/ptm/m/n/10 Sup-port for this fea-ture in GRO-MACS is cur-rently en-abled by build-ing with NVSH-MEM Underfull \hbox (badness 10000) in paragraph at lines 881--886 \T1/ptm/m/n/10 sup-port (\T1/pcr/m/n/10 GMX_-NVSHMEM=ON\T1/ptm/m/n/10 ) and spe c-i-fy-ing the NVSH-MEM root di-rec-tory (\T1/pcr/m/n/10 NVSHMEM_- [9] [10] [11] [12] [13] [14] [15] [16] [17] [18] [19] [20] Underfull \hbox (badness 10000) in paragraph at lines 2092--2094 [][]\T1/pcr/m/n/10 DGMX_-FFT_-LIBRARY= []DFFTWF_-LIBRA RY=, but at most version <1.5> allowed [28] [29 <./graphviz-546f8676b043be7a824d2ab2320a5e60473f82fc.pdf>] [30] [31] [32] [33] [34] [35] [36] [37] [38] [39] [40] [41] Underfull \hbox (badness 10000) in paragraph at lines 4283--4289 \T1/ptm/m/n/10 Use a mul-ti-ple timing-stepping in-te-gra-tor to eval-u-ate som e forces, as spec-i-fied by [42] [43] [44] Underfull \hbox (badness 5862) in paragraph at lines 4809--4815 \T1/ptm/m/n/10 Gen-er-ate a pair list with buffer-ing. The buffer size is au-to -mat-i-cally set based on Underfull \hbox (badness 10000) in paragraph at lines 4858--4868 \T1/ptm/m/n/10 In-ter-val be-tween steps that up-date the neigh-bor list. When dy-nam-ics and [45] [46] [47] [48] [49] [50] Underfull \hbox (badness 10000) in paragraph at lines 5989--5994 []\T1/ptm/m/n/10 The en-sem-ble tem-per-a-ture for the sys-tem. The in-put valu e is only used with [51] [52] [53] [54] [55] [56] [57] [58] Underfull \hbox (badness 10000) in paragraph at lines 7768--7772 \T1/ptm/m/n/10 The name of the ex-ter-nal mod-ule that pro-vides the po-ten-tia l for the case where [59] Underfull \hbox (badness 7186) in paragraph at lines 7901--7905 \T1/ptm/m/n/10 As [][]\T1/pcr/m/sl/10 pull[]coord1[]geometry=angle[][] \T1/ptm/ m/n/10 (page 60[]) but the sec-ond vec-tor is given by Underfull \hbox (badness 10000) in paragraph at lines 7933--7939 \T1/ptm/m/n/10 Trans-forms other pull co-or-di-nates us-ing a math-e-mat-i-cal ex-pres-sion de-fined by [60] [61] [62] [63] [64] [65] [66] [67] [68] [69] [70] [71] [72] [73] Underfull \hbox (badness 10000) in paragraph at lines 10861--10866 \T1/ptm/m/n/10 Con-trols the way that the tem-per-a-tures at in-ter-me-di-ate l amb-das are cal-cu-lated from the [74] [75] [76] [77] Overfull \hbox (39.0321pt too wide) in paragraph at lines 11717--11717 []\T1/pcr/b/n/10 density[]guided[]simulation[]gaussian[]transform[]spreading[]r ange[]in[]multiples[]of[]width| [78] [79] [80] [81] [82] [83] [84] [85] [86] [87] [88] [89] [90] [91] [92] [93] [94] [95] [96] [97] [98] [99] [100] Underfull \hbox (badness 6927) in paragraph at lines 14305--14309 []\T1/ptm/m/n/10 When us-ing a time-step of <=2.5 fs, use [][]\T1/pcr/m/sl/10 c onstraints=h[]bonds[][] \T1/ptm/m/n/10 (page 55[]) (and not [101] [102] [103] [104] [105] [106] Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `math shift' on input line 14897. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `math shift' on input line 14897. [107] [108] [109] [110] [111] [112] [113] [114] [115] [116] [117] [118] Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 16068. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 16068. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 16068. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 16068. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16081. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16081. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16081. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16081. [119] [120] [121] [122] [123] [124] Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16631. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16631. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16631. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16631. [125] [126] [127] [128] [129] [130] [131] [132] [133] [134] [135] [136] [137] [138] [139] [140] [141] [142] [143] [144] [145] [146] [147] [148] [149] [150] [151] [152] [153] [154] [155] [156] [157] [158] [159] [160] [161] [162] [163] [164] [165] [166] [167] [168] [169] [170] [171] [172] [173] [174] [175] [176] [177] [178] [179] [180] [181] [182] [183] [184] [185] [186] [187] [188] [189] [190] [191] [192] [193] [194] [195] [196] [197] [198] [199] [200] [201] [202] [203] [204] [205] [206] [207] [208] [209] [210] [211] [212] [213] [214] [215] [216] [217] [218] [219] [220] [221] [222] [223] [224] [225] [226] [227] [228] [229] [230] [231] [232] [233] [234] [235] [236] [237] [238] Underfull \hbox (badness 10000) in paragraph at lines 27873--27876 []\T1/pcr/m/n/10 gmx rotacf []P 1 []nparm 2 []fft []n index []o rotacf[]x[]P1 [ ]fa expfit[]x[]P1 [239] [240] [241] [242] [243] [244] [245] [246] [247] [248] [249] [250] [251] [252] [253] [254] [255] Underfull \hbox (badness 10000) in paragraph at lines 29615--29617 []\T1/pcr/m/n/10 gmx trjconv []s a.tpr []f a.tng []o b.tng []boxcenter tric []u r compact []pbc [256] [257] [258] [259] [260] [261] [262] [263] [264] [265] [266] [267] [268] [269] [270] [271] [272] [273] [274] [275] [276] [277] [278] Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31822. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31822. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31822. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31822. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31823. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31823. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31823. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31823. [279] [280] [281] [282] [283] [284] [285] [286] [287] [288] [289] [290] [291] [292] [293] [294] [295] [296] [297] [298] [299] [300] [301] [302] [303] [304] [305] [306] [307] [308] [309] [310] [311] [312] [313] [314] [315] [316] [317] [318] [319] [320] Chapter 4. [321] [322] [323] [324] [325] [326] [327] [328] [329] Chapter 5. [330] [331] [332] [333] [334] [335] [336] [337] [338] [339] [340 <./pbctric.pdf>] [341 <./rhododec.pdf> <./truncoct.pdf pdfTeX warning: /usr/bin/pdflatex (file ./truncoct.pdf): PDF inclusion: multipl e pdfs with page group included in a single page >] [342] [343] [344] [345 <./maxwell.pdf>] [346]<> [347 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.18 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.39387 ] pdfTeX warning (ext4): destination with the same identifier (name{equation.5.18 }) has been already used, duplicate ignored \relax l.39398 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.18 }) has been already used, duplicate ignored \relax l.39398 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.18 }) has been already used, duplicate ignored \relax l.39398 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.18 }) has been already used, duplicate ignored \relax l.39398 \begin{equation} \label{equation:reference-manual/algorithms/molecula... [348 <./verlet-drift.pdf>] [349] [350 <./nstric.pdf>] [351 <./leapfrog.pdf>] [352 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.31 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.39792 \end{equation} ] [353 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.33 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.39894 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.34 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.39894 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.36 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.39894 ] [354] [355] [356] [357 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.46 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40259 ] [358 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.48 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40346 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.48 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40346 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.48 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40346 ] pdfTeX warning (ext4): destination with the same identifier (name{equation.5.48 }) has been already used, duplicate ignored \relax l.40372 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.48 }) has been already used, duplicate ignored \relax l.40372 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.48 }) has been already used, duplicate ignored \relax l.40372 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.48 }) has been already used, duplicate ignored \relax l.40372 \begin{equation} \label{equation:reference-manual/algorithms/molecula... [359] [360] [361] [362 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.63 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40728 \end{equation} pdfTeX warning (ext4): destination with the same identifier (name{equation.5.65 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40728 \end{equation} ] [363 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.66 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40762 \end{equation} pdfTeX warning (ext4): destination with the same identifier (name{equation.5.66 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40762 \end{equation} pdfTeX warning (ext4): destination with the same identifier (name{equation.5.66 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40762 \end{equation} ] [364 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.69 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40848 \end{equation} pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40848 \end{equation} ] pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40851 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40851 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40851 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40851 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40935 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40935 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40935 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40935 \begin{equation} \label{equation:reference-manual/algorithms/molecula... [365 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40976 ] [366] [367] Package amsmath Warning: Foreign command \over; (amsmath) \frac or \genfrac should be used instead (amsmath) on input line 41152. [368 <./lincs.pdf>] [369] [370] [371] [372] [373 <./free1.pdf> <./free2.pdf pdfTeX warning: /usr/bin/pdflatex (file ./free2.pdf): PDF inclusion: multiple p dfs with page group included in a single page >] [374] [375] [376] [377] [378 <./dd-cells.pdf> <./dd-tric.pdf pdfTeX warning: /usr/bin/pdflatex (file ./dd-tric.pdf): PDF inclusion: multiple pdfs with page group included in a single page >] [379 <./par-lincs2.pdf>] [380] [381 <./mpmd-pme.pdf>] [382 <./flowchart.pdf>] [383] [384 <./f-lj.pdf> <./f-bham.pdf pdfTeX warning: /usr/bin/pdflatex (file ./f-bham.pdf): PDF inclusion: multiple pdfs with page group included in a single page >] [385 <./vcrf.pdf>] [386] [387] [388 <./bstretch.pdf>] [389 <./f-morse.pdf>] [390 <./angle.pdf>] [391 <./fig-02.pdf>] [392] [393 <./ring-imp.pdf> <./subst-im.pdf pdfTeX warning: /usr/bin/pdflatex (file ./subst-im.pdf): PDF inclusion: multipl e pdfs with page group included in a single page > <./tetra-im.pdf pdfTeX warning: /usr/bin/pdflatex (file ./tetra-im.pdf): PDF inclusion: multipl e pdfs with page group included in a single page >] [394 <./f-imps.pdf> <./f-dih.pdf>] [395 <./f-rbs.pdf>] [396] [397 <./fig-04.pdf>] [398] [399 <./f-pr.pdf>] [400 <./fbposres.pdf>] [401] [402 <./f-dr.pdf>] [403] [404] [405] [406] [407] [408 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.23 0}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.44702 ...oulomb interaction with reaction field} pdfTeX warning (ext4): destination with the same identifier (name{equation.5.23 0}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.44702 ...oulomb interaction with reaction field} ] [409] [410 <./softcore.pdf>] [411] [412 <./gapsys-sc.pdf>] pdfTeX warning (ext4): destination with the same identifier (name{equation.5.24 4}) has been already used, duplicate ignored \relax l.44979 ...er-waals-interactions}}\begin{equation} \label{equation:reference-... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.24 4}) has been already used, duplicate ignored \relax l.44979 ...er-waals-interactions}}\begin{equation} \label{equation:reference-... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.24 4}) has been already used, duplicate ignored \relax l.44979 ...er-waals-interactions}}\begin{equation} \label{equation:reference-... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.24 4}) has been already used, duplicate ignored \relax l.44979 ...er-waals-interactions}}\begin{equation} \label{equation:reference-... Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `math shift' on input line 45060. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\partial' on input line 45060. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\partial' on input line 45060. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\lambda' on input line 45060. [413] Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `math shift' on input line 45084. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\partial' on input line 45084. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\partial' on input line 45084. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\lambda' on input line 45084. [414] [415 <./chain.pdf>] pdfTeX warning: /usr/bin/pdflatex (file ./dummies.pdf): PDF inclusion: found PD F version <1.7>, but at most version <1.5> allowed [416 <./dummies.pdf>] Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@ifnextchar' on input line 45378. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\spacefactor' on input line 45378. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@m' on input line 45378. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@ifnextchar' on input line 45399. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\spacefactor' on input line 45399. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@m' on input line 45399. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@ifnextchar' on input line 45438. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\spacefactor' on input line 45438. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@m' on input line 45438. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@ifnextchar' on input line 45454. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\spacefactor' on input line 45454. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@m' on input line 45454. [417] Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@ifnextchar' on input line 45496. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\spacefactor' on input line 45496. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@m' on input line 45496. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@ifnextchar' on input line 45576. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\spacefactor' on input line 45576. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@m' on input line 45576. [418] Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@ifnextchar' on input line 45615. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\spacefactor' on input line 45615. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@m' on input line 45615. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `math shift' on input line 45682. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `math shift' on input line 45682. [419 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.27 4}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.45705 <./vsite-4fdn.pdf>] [420] [421] [422] [423 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.28 7}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.46084 \end{equation} ] [424 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.29 4}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.46169 \paragraph{Using LJ\sphinxhyphen{}PME} pdfTeX warning (ext4): destination with the same identifier (name{equation.5.29 5}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.46169 \paragraph{Using LJ\sphinxhyphen{}PME} ] [425] [426] [427] [428] [429] [430] [431] [432] [433] [434] [435] Underfull \vbox (badness 2368) detected at line 47444 [436] [437] [438] [439] [440] [441] Underfull \hbox (badness 10000) in paragraph at lines 48142--48145 []\T1/pcr/m/n/10 resA atomA nbondsA resB atomB nbondsB length newresA newresB [ atomI atomJ Overfull \hbox (10.25368pt too wide) in paragraph at lines 48349--48351 []|\T1/pcr/m/n/10 dihedraltypes$[]$| Overfull \hbox (11.40642pt too wide) in paragraph at lines 48362--48364 []|\T1/pcr/m/n/10 constrainttypes| Underfull \hbox (badness 10000) in paragraph at lines 48378--48380 []|\T1/pcr/m/n/10 nonbond_- Underfull \hbox (badness 10000) in paragraph at lines 48394--48396 []|\T1/pcr/m/n/10 nonbond_- Underfull \hbox (badness 10000) in paragraph at lines 48403--48407 []|$\OML/cmm/m/it/10 a [][]$ \T1/ptm/m/n/10 ; Underfull \hbox (badness 10000) in paragraph at lines 48403--48407 \OML/cmm/m/it/10 b [][]$\T1/ptm/m/n/10 ; $\OML/cmm/m/it/10 c[]$ [442] Underfull \hbox (badness 10000) in paragraph at lines 48444--48446 []|\T1/ptm/m/n/10 molecule name; Underfull \hbox (badness 10000) in paragraph at lines 48457--48461 \T1/ptm/m/n/10 num-ber; residue [443] Underfull \hbox (badness 10000) in paragraph at lines 48595--48597 []|\T1/phv/m/n/10 Topol-ogy file Underfull \hbox (badness 10000) in paragraph at lines 48598--48601 []|\T1/phv/m/n/10 num. Underfull \hbox (badness 10000) in paragraph at lines 48602--48605 []|\T1/phv/m/n/10 func. Underfull \hbox (badness 10000) in paragraph at lines 48609--48613 []|\T1/phv/m/n/10 use in Underfull \hbox (badness 10000) in paragraph at lines 48624--48626 []|\T1/phv/m/n/10 Topol-ogy file Overfull \hbox (35.51122pt too wide) in paragraph at lines 48696--48698 []|\T1/pcr/m/n/10 bonds[][][][][][][]\T1/ptm/m/n/10 ,[][][][][][][]| Overfull \hbox (35.51122pt too wide) in paragraph at lines 48715--48717 []|\T1/pcr/m/n/10 bonds[][][][][][][]\T1/ptm/m/n/10 ,[][][][][][][]| Underfull \hbox (badness 10000) in paragraph at lines 48724--48726 []|$\OML/cmm/m/it/10 b[]$ \T1/ptm/m/n/10 (nm); $\OML/cmm/m/it/10 D$ Overfull \hbox (35.51122pt too wide) in paragraph at lines 48734--48736 []|\T1/pcr/m/n/10 bonds[][][][][][][]\T1/ptm/m/n/10 ,[][][][][][][]| Underfull \hbox (badness 10000) in paragraph at lines 48760--48762 []|\T1/ptm/m/n/10 har-monic Underfull \hbox (badness 10000) in paragraph at lines 48807--48809 []|\T1/ptm/m/n/10 ta-ble num-ber Underfull \hbox (badness 10000) in paragraph at lines 48830--48832 []|\T1/ptm/m/n/10 ta-ble num-ber Underfull \hbox (badness 10000) in paragraph at lines 48849--48851 []|\T1/ptm/m/n/10 low, up$[]$,$[]$ Underfull \hbox (badness 10000) in paragraph at lines 48856--48858 []|\T1/ptm/m/n/10 ex-tra LJ or Underfull \hbox (badness 10000) in paragraph at lines 48879--48881 []|\T1/ptm/m/n/10 ex-tra LJ or Underfull \hbox (badness 6157) in paragraph at lines 48891--48893 []|\T1/ptm/m/n/10 fudge QQ (); Underfull \hbox (badness 10000) in paragraph at lines 48891--48893 \OML/cmm/m/it/10 q[]$\T1/ptm/m/n/10 ; $\OML/cmm/m/it/10 q[]$ \T1/ptm/m/n/10 (e) , Underfull \hbox (badness 10000) in paragraph at lines 48891--48893 \OML/cmm/m/it/10 V$[][][][][][][]\T1/ptm/m/n/10 ; Underfull \hbox (badness 10000) in paragraph at lines 48895--48897 []|\T1/ptm/m/n/10 ex-tra LJ or Underfull \hbox (badness 10000) in paragraph at lines 48907--48909 []|$\OML/cmm/m/it/10 q[]$\T1/ptm/m/n/10 ; $\OML/cmm/m/it/10 q[]$ \T1/ptm/m/n/10 (e); Underfull \hbox (badness 10000) in paragraph at lines 48907--48909 \OML/cmm/m/it/10 V$[][][][][][][]\T1/ptm/m/n/10 ; Overfull \hbox (5.75829pt too wide) in paragraph at lines 48914--48916 []|\T1/pcr/m/n/10 angles[][][][][][][]| Overfull \hbox (5.75829pt too wide) in paragraph at lines 48933--48935 []|\T1/pcr/m/n/10 angles[][][][][][][]| Underfull \hbox (badness 10000) in paragraph at lines 48949--48951 []|\T1/ptm/m/n/10 cross bond- Underfull \hbox (badness 10000) in paragraph at lines 48961--48963 \OML/cmm/m/it/10 k[]$ \T1/ptm/m/n/10 ((kJ Underfull \hbox (badness 10000) in paragraph at lines 48965--48967 []|\T1/ptm/m/n/10 cross bond- Underfull \hbox (badness 6542) in paragraph at lines 48977--48979 []|$\OML/cmm/m/it/10 r[]$\T1/ptm/m/n/10 , $\OML/cmm/m/it/10 r[]$\T1/ptm/m/n/10 , $\OML/cmm/m/it/10 r[]$ Overfull \hbox (5.75829pt too wide) in paragraph at lines 48984--48986 []|\T1/pcr/m/n/10 angles[][][][][][][]| Underfull \hbox (badness 10000) in paragraph at lines 48993--48995 \T1/ptm/m/n/10 mol$[]$rad$[]$); Underfull \hbox (badness 10000) in paragraph at lines 48993--48995 \OML/cmm/m/it/10 r[]$ \T1/ptm/m/n/10 (nm); Underfull \hbox (badness 10000) in paragraph at lines 48993--48995 \OML/cmm/m/it/10 k[]$ \T1/ptm/m/n/10 ((kJ Overfull \hbox (5.75829pt too wide) in paragraph at lines 49003--49005 []|\T1/pcr/m/n/10 angles[][][][][][][]| Underfull \hbox (badness 10000) in paragraph at lines 49012--49014 []|$\OML/cmm/m/it/10 ^^R[]$ \T1/ptm/m/n/10 (deg); Underfull \hbox (badness 10000) in paragraph at lines 49028--49030 []|\T1/ptm/m/n/10 ta-ble num-ber Underfull \hbox (badness 5592) in paragraph at lines 49047--49049 []|$\OML/cmm/m/it/10 a[]$\T1/ptm/m/n/10 ; $\OML/cmm/m/it/10 k[]$ \T1/ptm/m/n/10 ((kJ Underfull \hbox (badness 10000) in paragraph at lines 49110--49112 []|\T1/ptm/m/n/10 Ryckaert- Underfull \hbox (badness 10000) in paragraph at lines 49110--49112 \T1/ptm/m/n/10 Bellemans Underfull \hbox (badness 7888) in paragraph at lines 49122--49124 []|$\OML/cmm/m/it/10 C[]$\T1/ptm/m/n/10 , $\OML/cmm/m/it/10 C[]$\T1/ptm/m/n/10 , $\OML/cmm/m/it/10 C[]$\T1/ptm/m/n/10 , Underfull \hbox (badness 10000) in paragraph at lines 49129--49131 []|\T1/ptm/m/n/10 pe-ri-odic im- Underfull \hbox (badness 10000) in paragraph at lines 49148--49150 []|\T1/ptm/m/n/10 Fourier di-he- Underfull \hbox (badness 10000) in paragraph at lines 49179--49181 []|\T1/ptm/m/n/10 ta-ble num-ber Underfull \hbox (badness 10000) in paragraph at lines 49221--49223 []|\T1/ptm/m/n/10 com-bined Underfull \hbox (badness 10000) in paragraph at lines 49221--49223 \T1/ptm/m/n/10 bending-torsion Underfull \hbox (badness 10000) in paragraph at lines 49246--49248 []|\T1/ptm/m/n/10 one or more Overfull \hbox (35.75829pt too wide) in paragraph at lines 49253--49255 []|\T1/pcr/m/n/10 constraints[][][][][][][]| Underfull \hbox (badness 10000) in paragraph at lines 49269--49271 []|\T1/ptm/m/n/10 con- Overfull \hbox (2.50536pt too wide) in paragraph at lines 49272--49274 []|\T1/pcr/m/n/10 constraints| Underfull \hbox (badness 10000) in paragraph at lines 49304--49306 []|\T1/ptm/m/n/10 1-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49307--49309 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49317--49319 []|\T1/ptm/m/n/10 2-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49320--49322 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49333--49335 []|\T1/ptm/m/n/10 2-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49336--49338 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49349--49351 []|\T1/ptm/m/n/10 3-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49352--49354 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49365--49367 []|\T1/ptm/m/n/10 3-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49368--49370 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49381--49383 []|\T1/ptm/m/n/10 3-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49384--49386 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49397--49399 []|\T1/ptm/m/n/10 3-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49400--49402 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49409--49411 []|$\OML/cmm/m/it/10 a$\T1/ptm/m/n/10 , $\OML/cmm/m/it/10 b$ \T1/ptm/m/n/10 (); $\OML/cmm/m/it/10 c$ Underfull \hbox (badness 10000) in paragraph at lines 49413--49415 []|\T1/ptm/m/n/10 4-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49416--49418 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49432--49434 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49441--49443 []|\T1/ptm/m/n/10 one or more Underfull \hbox (badness 10000) in paragraph at lines 49441--49443 \T1/ptm/m/n/10 con-struct-ing Underfull \hbox (badness 10000) in paragraph at lines 49448--49450 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49457--49459 []|\T1/ptm/m/n/10 one or more Underfull \hbox (badness 10000) in paragraph at lines 49457--49459 \T1/ptm/m/n/10 con-struct-ing Underfull \hbox (badness 10000) in paragraph at lines 49464--49466 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49479--49481 []|\T1/ptm/m/n/10 po-si-tion re- Underfull \hbox (badness 10000) in paragraph at lines 49482--49484 []|\T1/pcr/m/n/10 position_- Underfull \hbox (badness 10000) in paragraph at lines 49498--49500 []|\T1/ptm/m/n/10 flat-bottomed Underfull \hbox (badness 10000) in paragraph at lines 49498--49500 \T1/ptm/m/n/10 po-si-tion re- Underfull \hbox (badness 10000) in paragraph at lines 49501--49503 []|\T1/pcr/m/n/10 position_- Underfull \hbox (badness 10000) in paragraph at lines 49514--49516 []|\T1/ptm/m/n/10 dis-tance re- Underfull \hbox (badness 10000) in paragraph at lines 49517--49519 []|\T1/pcr/m/n/10 distance_- Underfull \hbox (badness 10000) in paragraph at lines 49526--49528 \T1/ptm/m/n/10 up$[]$,$[]$ (nm); Underfull \hbox (badness 10000) in paragraph at lines 49530--49532 []|\T1/ptm/m/n/10 di-he-dral re- Underfull \hbox (badness 10000) in paragraph at lines 49533--49535 []|\T1/pcr/m/n/10 dihedral_- Underfull \hbox (badness 10000) in paragraph at lines 49549--49551 []|\T1/ptm/m/n/10 ori-en-ta-tion Overfull \hbox (14.50536pt too wide) in paragraph at lines 49552--49554 []|\T1/pcr/m/n/10 orientation_- Underfull \hbox (badness 10000) in paragraph at lines 49561--49563 \T1/ptm/m/n/10 (U); weight Underfull \hbox (badness 10000) in paragraph at lines 49568--49570 []|\T1/pcr/m/n/10 angle_- Underfull \hbox (badness 10000) in paragraph at lines 49584--49586 []|\T1/ptm/m/n/10 an-gle re-straint Underfull \hbox (badness 10000) in paragraph at lines 49587--49589 []|\T1/pcr/m/n/10 angle_- Overfull \hbox (8.50536pt too wide) in paragraph at lines 49587--49589 \T1/pcr/m/n/10 restraints_- [444] [445] [446 pdfTeX warning (ext4): destination with the same identifier (name{sphinxfootnot emark.4}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.49620 \item { } pdfTeX warning (ext4): destination with the same identifier (name{sphinxfootnot emark.5}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.49620 \item { } pdfTeX warning (ext4): destination with the same identifier (name{sphinxfootnot emark.6}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.49620 \item { }] [447] [448] [449] [450] [451] Underfull \hbox (badness 10000) in paragraph at lines 50166--50168 []\T1/phv/m/n/10 B-state Underfull \hbox (badness 10000) in paragraph at lines 50166--50168 \T1/phv/m/n/10 atom Underfull \hbox (badness 10000) in paragraph at lines 50172--50174 []\T1/phv/m/n/10 A-state Underfull \hbox (badness 10000) in paragraph at lines 50172--50174 \T1/phv/m/n/10 atom Underfull \hbox (badness 10000) detected at line 50175 \T1/phv/m/n/10 atom Underfull \hbox (badness 10000) detected at line 50175 []\T1/phv/m/n/10 A-state Underfull \hbox (badness 10000) detected at line 50175 \T1/phv/m/n/10 atom Underfull \hbox (badness 10000) detected at line 50175 []\T1/phv/m/n/10 B-state Underfull \hbox (badness 10000) in paragraph at lines 50198--50201 []\T1/phv/m/n/10 ex-pected Underfull \hbox (badness 10000) detected at line 50202 []\T1/phv/m/n/10 ex-pected [452] [453] [454] [455] [456] [457] [458] [459] [460 <./plotje.png>] [461] [462] [463] [464] [465] [466] [467] [468] [469] [470] [471 <./xvgr.png>] [472 <./lambda-values.pdf>] [473] [474 <./pull.pdf>] [475] [476 <./pullref.pdf>] [477 <./pulldirrel.pdf>] [478] [479] [480] [481 <./awh-traj.pdf> <./awh-invN.pdf pdfTeX warning: /usr/bin/pdflatex (file ./awh-invN.pdf): PDF inclusion: multipl e pdfs with page group included in a single page >] [482 <./awh-sampleweights.pdf> <./awh-pmfs.pdf pdfTeX warning: /usr/bin/pdflatex (file ./awh-pmfs.pdf): PDF inclusion: multipl e pdfs with page group included in a single page >] [483] [484] [485] [486] [487] [488 <./rotation.pdf>] [489 <./equipotential.pdf>] [490 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.34 2}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.53605 \subsubsection{Radial Motion Potential} ] [491] [492 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.35 7}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.53857 \end{equation} ] [493 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.36 6}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.53944 \end{equation} <./gaussians.pdf>] Overfull \hbox (1.42029pt too wide) in paragraph at lines 54554--54554 []\T1/phv/m/n/10 pivot| Underfull \hbox (badness 10000) in paragraph at lines 54554--54554 []\T1/phv/m/n/10 slab- Underfull \hbox (badness 10000) in paragraph at lines 54554--54554 []\T1/phv/m/n/10 min- Overfull \hbox (2.21065pt too wide) in paragraph at lines 54554--54554 []$[]$| Overfull \hbox (1.2207pt too wide) in paragraph at lines 54554--54554 []$[]$\T1/phv/m/n/10 /ps| Overfull \hbox (1.25058pt too wide) in paragraph at lines 54554--54554 []\T1/phv/m/n/10 nm$[]$| Underfull \hbox (badness 10000) in paragraph at lines 54554--54554 []\T1/ptm/m/n/10 par-al-lel mo- [494] pdfTeX warning (ext4): destination with the same identifier (name{equation.5.37 0}) has been already used, duplicate ignored \relax l.54739 \begin{equation} \label{equation:reference-manual/special/enforced-ro... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.37 0}) has been already used, duplicate ignored \relax l.54739 \begin{equation} \label{equation:reference-manual/special/enforced-ro... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.37 0}) has been already used, duplicate ignored \relax l.54739 \begin{equation} \label{equation:reference-manual/special/enforced-ro... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.37 0}) has been already used, duplicate ignored \relax l.54739 \begin{equation} \label{equation:reference-manual/special/enforced-ro... [495] [496] [497 <./field.pdf>] [498 <./compelsetup.pdf>] [499] [500] [501] [502 <./dumtypes.pdf> <./dumaro.pdf pdfTeX warning: /usr/bin/pdflatex (file ./dumaro.pdf): PDF inclusion: multiple pdfs with page group included in a single page >] [503] [504] [505] [506] [507] [508] [509] [510] [511] [512] [513] [514] [515] [516] [517] [518] [519] [520] [521] [522] [523] [524] [525 <./rdf.pdf>] [526 <./rdfO-O.pdf>] [527] [528] [529] [530 <./msdwater.pdf>] [531 <./dih-def.pdf> <./sgangle.pdf pdfTeX warning: /usr/bin/pdflatex (file ./sgangle.pdf): PDF inclusion: multiple pdfs with page group included in a single page >] [532 <./distm.pdf>] [533] [534] [535 <./hbond.pdf> <./hbond-insert.pdf pdfTeX warning: /usr/bin/pdflatex (file ./hbond-insert.pdf): PDF inclusion: mul tiple pdfs with page group included in a single page >] [536 <./phipsi.pdf>] [537 <./rama.pdf> <./hpr-wheel.pdf pdfTeX warning: /usr/bin/pdflatex (file ./hpr-wheel.pdf): PDF inclusion: multip le pdfs with page group included in a single page >] [538] [539] [540 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.44 8}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.58739 ...ecular shift (mol\sphinxhyphen{}shift)} ] [541] [542] [543 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.46 1}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.59033 \end{equation} ] [544] [545 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.47 3}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.59188 \end{equation} pdfTeX warning (ext4): destination with the same identifier (name{equation.5.47 3}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.59188 \end{equation} ] pdfTeX warning (ext4): destination with the same identifier (name{equation.5.47 7}) has been already used, duplicate ignored \relax l.59191 \begin{equation} \label{equation:reference-manual/averages:eqnsigmate... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.47 7}) has been already used, duplicate ignored \relax l.59191 \begin{equation} \label{equation:reference-manual/averages:eqnsigmate... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.47 7}) has been already used, duplicate ignored \relax l.59191 \begin{equation} \label{equation:reference-manual/averages:eqnsigmate... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.47 7}) has been already used, duplicate ignored \relax l.59191 \begin{equation} \label{equation:reference-manual/averages:eqnsigmate... [546 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.47 7}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.59226 \clearpage ] [547] [548] [549] [550] [551] [552] [553] [554] [555] Chapter 6. [556] [557] [558] [559] Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 61338. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 61338. [560] [561] Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 61525. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 61525. [562] [563] Underfull \hbox (badness 10000) in paragraph at lines 61724--61727 []\T1/ptm/m/n/10 The fol-low-ing in-struc-tions are para-phrased from [][]$http s : / / pip . pypa . io / en / stable / user _ guide / [564] [565] [566] [567] Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 62169. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 62169. [568] [569] Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 62334. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 62334. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 62334. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 62334. [570] [571] [572] Overfull \vbox (1.4634pt too high) detected at line 62616 [573] [574] [575] [576] [577] [578] [579] [580] [581] [582] [583] [584] [585] [586] [587] [588] Chapter 7. [589] [590] [591] [592] Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/ptm/m/n/10 Bool Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/ptm/m/n/10 Ker-nel SIMD type (\T1/pcr/m/n/10 SimdAuto\T1/ptm/m/n/10 /\T1/ pcr/m/n/10 SimdNo\T1/ptm/m/n/10 /\T1/pcr/m/n/10 Simd4XM\T1/ptm/m/n/10 / Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/pcr/m/n/10 useHalfLJOptimizat Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/ptm/m/n/10 Bool Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/pcr/m/n/10 computeVirialAndEn Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/ptm/m/n/10 Bool Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/ptm/m/n/10 Coulomb in-ter-ac-tion func-tion Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/pcr/m/n/10 useTabulatedEwaldC Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/ptm/m/n/10 Bool Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/ptm/m/n/10 Bool [593] [594] [595] Chapter 8. [596] [597] [598] pdfTeX warning: /usr/bin/pdflatex (file ./graphviz-d18d8687359a04d68afb2d653619 8981190fe142.pdf): PDF inclusion: found PDF version <1.7>, but at most version <1.5> allowed [599] [600 <./graphviz-d18d8687359a04d68afb2d6536198981190fe142.pdf>] [601] [602] [603] [604] [605] [606] [607] [608] [609] [610] [611] [612] [613] [614] [615] [616] Underfull \hbox (badness 10000) in paragraph at lines 67999--68005 []\T1/ptm/m/n/10 The above logic to find the in-stal-la-tion pre-fix is in \T1/ pcr/m/n/10 src/gromacs/commandline/ [617] [618] [619] [620] [621] [622] [623] [624] [625] Underfull \hbox (badness 6575) in paragraph at lines 69123--69129 []\T1/ptm/m/n/10 Use smart point-ers for mem-ory man-age-ment. By de-fault, use \T1/pcr/m/n/10 std::unique_-ptr \T1/ptm/m/n/10 and [626] [627] [628 <./redmine-states.png>] [629] [630] [631] [632] [633] [634] [635] Overfull \vbox (2.30272pt too high) detected at line 70272 [636] [637] [638] Overfull \vbox (1.24654pt too high) detected at line 70475 [639] Underfull \vbox (badness 10000) detected at line 70475 Underfull \vbox (badness 10000) detected at line 70475 [640] [641] [642] [643] [644] [645] [646] [647] [648] [649] [650] [651] Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71764. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71764. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71764. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71764. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71768. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71768. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71768. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71768. [652] [653] [654] [655] [656] [657] [658] [659] [660] [661] [662] [663] [664] [665] [666] Chapter 9. [667] Chapter 10. Underfull \hbox (badness 10000) in paragraph at lines 73438--73442 \T1/ptm/m/n/10 (page 669[]) can be found at \T1/pcr/m/n/10 $GROMACS_-ROOT/share /cmake/gromacs$GROMACS_-SUFFIX/ [668] [669] [670] Underfull \hbox (badness 7344) in paragraph at lines 73805--73809 []\T1/ptm/m/n/10 CMake tar-get \T1/pcr/m/n/10 Gromacs::libgromacs\T1/ptm/m/n/10 , en-abled by [][]\T1/pcr/m/sl/10 GMX_-INSTALL_-LEGACY_-API[][] [671] Chapter 11. [672] [673] Underfull \hbox (badness 10000) in paragraph at lines 74013--74021 [][][]\T1/ptm/m/n/10 Is-sue 5292[][] Cor-rectly sug-gest NEON over SVE for CPU builds on Neoverse-v2 at run Underfull \hbox (badness 10000) in paragraph at lines 74013--74021 \T1/ptm/m/n/10 time No longer sug-gest SVE over NEON for CPU builds on Neoverse -v2 at run time [674] [675] [676] [677] [678] [679] [680] [681] [682] [683] [684] [685] [686] Underfull \hbox (badness 7168) in paragraph at lines 75300--75305 []\T1/ptm/m/n/10 In some cases, GRO-MACS could ran-domly crash on neighbor-sear ch steps with \T1/pcr/m/n/10 hip_-queue: [687] [688] Underfull \hbox (badness 10000) in paragraph at lines 75458--75462 []\T1/pcr/m/n/10 NbnxmSetupTest.CanCreateNbnxmGPU \T1/ptm/m/n/10 could crash in GPU builds with an er-ror in [689] [690] [691] [692] [693] [694] [695] [696] [697] [698] [699] [700] [701] Underfull \hbox (badness 7722) in paragraph at lines 76771--76776 []\T1/ptm/m/n/10 De-pend-ing on the build en-vi-ron-ment, GRO-MACS 2023 and 202 3.1 could in-stall a mal-formed [702] [703] [704] [705] [706] [707] [708] [709] [710] [711] [712] [713] [714] [715] [716] [717] [718] [719] [720] [721] [722] [723] [724] [725] [726] [727] [728] [729] [730] [731] [732] [733] [734] [735] [736] [737] [738] [739] [740] [741] [742] [743] [744] [745] [746] [747] [748] [749] [750] [751] [752] [753] [754] [755] [756] [757] [758] [759] [760] [761] [762] [763] [764] [765] [766] [767] [768] [769] [770] [771] [772] [773] [774] [775] [776] [777] [778] [779] [780] [781] [782] [783] [784] [785] [786] [787] [788] [789] [790] [791] [792] [793] [794] [795] [796] [797] [798] [799] [800] [801] [802] [803] [804] [805] [806] [807] [808] [809] [810] [811] [812] [813] [814] [815] [816] [817] Overfull \hbox (18.01631pt too wide) in paragraph at lines 87925--87928 []\T1/ptm/m/n/10 Changed multi-simulation nsteps be-haviour ^^P^^Q^^Q^^Q^^Q^^Q^ ^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^ Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q ^^Q^^Q^^Q^^Q^^Q^^Q^^Q- Underfull \hbox (badness 10000) in paragraph at lines 87925--87928 [818] [819] [820] [821] [822] [823] [824] [825] [826] [827] [828] [829] No file gromacs.ind. (./gromacs.aux) LaTeX Warning: There were multiply-defined labels. Package rerunfilecheck Warning: File `gromacs.out' has changed. (rerunfilecheck) Rerun to get outlines right (rerunfilecheck) or use package `bookmark'. ) (see the transcript file for additional information) < /usr/share/texlive/texmf-dist/fonts/type1/public/amsfonts/symbols/msbm10.pfb> Output written on gromacs.pdf (839 pages, 13754774 bytes). Transcript written on gromacs.log. cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex This is pdfTeX, Version 3.141592653-2.6-1.40.26 (TeX Live 2025/dev/Debian) (preloaded format=pdflatex) restricted \write18 enabled. entering extended mode (./gromacs.tex LaTeX2e <2024-11-01> patch level 1 L3 programming layer <2024-12-25> (./sphinxmanual.cls Document Class: sphinxmanual 2019/12/01 v2.3.0 Document class (Sphinx manual) (/usr/share/texlive/texmf-dist/tex/latex/base/report.cls Document Class: report 2024/06/29 v1.4n Standard LaTeX document class (/usr/share/texlive/texmf-dist/tex/latex/base/size10.clo))) (/usr/share/texlive/texmf-dist/tex/latex/base/inputenc.sty) (/usr/share/texlive/texmf-dist/tex/latex/cmap/cmap.sty) (/usr/share/texlive/texmf-dist/tex/latex/base/fontenc.sty<>) (/usr/share/texlive/texmf-dist/tex/latex/amsmath/amsmath.sty For additional information on amsmath, use the `?' option. (/usr/share/texlive/texmf-dist/tex/latex/amsmath/amstext.sty (/usr/share/texlive/texmf-dist/tex/latex/amsmath/amsgen.sty)) (/usr/share/texlive/texmf-dist/tex/latex/amsmath/amsbsy.sty) (/usr/share/texlive/texmf-dist/tex/latex/amsmath/amsopn.sty)) (/usr/share/texlive/texmf-dist/tex/latex/amsfonts/amssymb.sty (/usr/share/texlive/texmf-dist/tex/latex/amsfonts/amsfonts.sty)) (/usr/share/texlive/texmf-dist/tex/generic/babel/babel.sty (/usr/share/texlive/texmf-dist/tex/generic/babel/txtbabel.def) (/usr/share/texlive/texmf-dist/tex/generic/babel-english/english.ldf)) (/usr/share/texlive/texmf-dist/tex/generic/babel/locale/en/babel-english.tex) (/usr/share/texmf/tex/latex/tex-gyre/tgtermes.sty (/usr/share/texlive/texmf-dist/tex/latex/kvoptions/kvoptions.sty (/usr/share/texlive/texmf-dist/tex/latex/graphics/keyval.sty) (/usr/share/texlive/texmf-dist/tex/generic/ltxcmds/ltxcmds.sty) (/usr/share/texlive/texmf-dist/tex/latex/kvsetkeys/kvsetkeys.sty))) (/usr/share/texmf/tex/latex/tex-gyre/tgheros.sty) (/usr/share/texlive/texmf-dist/tex/latex/fncychap/fncychap.sty) (./sphinx.sty (/usr/share/texlive/texmf-dist/tex/latex/xcolor/xcolor.sty (/usr/share/texlive/texmf-dist/tex/latex/graphics-cfg/color.cfg) (/usr/share/texlive/texmf-dist/tex/latex/graphics-def/pdftex.def) (/usr/share/texlive/texmf-dist/tex/latex/graphics/mathcolor.ltx)) (./sphinxoptionshyperref.sty) (./sphinxoptionsgeometry.sty) (/usr/share/texlive/texmf-dist/tex/latex/base/textcomp.sty) (/usr/share/texlive/texmf-dist/tex/latex/float/float.sty) (/usr/share/texlive/texmf-dist/tex/latex/wrapfig/wrapfig.sty) (/usr/share/texlive/texmf-dist/tex/latex/capt-of/capt-of.sty) (/usr/share/texlive/texmf-dist/tex/latex/tools/multicol.sty) (/usr/share/texlive/texmf-dist/tex/latex/graphics/graphicx.sty (/usr/share/texlive/texmf-dist/tex/latex/graphics/graphics.sty (/usr/share/texlive/texmf-dist/tex/latex/graphics/trig.sty) (/usr/share/texlive/texmf-dist/tex/latex/graphics-cfg/graphics.cfg))) (./sphinxlatexgraphics.sty) (./sphinxpackageboxes.sty (/usr/share/texlive/texmf-dist/tex/latex/pict2e/pict2e.sty (/usr/share/texlive/texmf-dist/tex/latex/pict2e/pict2e.cfg) (/usr/share/texlive/texmf-dist/tex/latex/pict2e/p2e-pdftex.def)) (/usr/share/texlive/texmf-dist/tex/latex/ellipse/ellipse.sty)) (./sphinxlatexadmonitions.sty (/usr/share/texlive/texmf-dist/tex/latex/framed/framed.sty) (./sphinxpackagefootnote.sty)) (./sphinxlatexliterals.sty (/usr/share/texlive/texmf-dist/tex/latex/fancyvrb/fancyvrb.sty) (/usr/share/texlive/texmf-dist/tex/latex/base/alltt.sty) (/usr/share/texlive/texmf-dist/tex/latex/upquote/upquote.sty) (/usr/share/texlive/texmf-dist/tex/latex/needspace/needspace.sty)) (./sphinxlatexshadowbox.sty) (./sphinxlatexcontainers.sty) (./sphinxhighlight.sty) (./sphinxlatextables.sty (/usr/share/texlive/texmf-dist/tex/latex/tabulary/tabulary.sty (/usr/share/texlive/texmf-dist/tex/latex/tools/array.sty)) (/usr/share/texlive/texmf-dist/tex/latex/tools/longtable.sty) (/usr/share/texlive/texmf-dist/tex/latex/varwidth/varwidth.sty) (/usr/share/texlive/texmf-dist/tex/latex/colortbl/colortbl.sty) (/usr/share/texlive/texmf-dist/tex/latex/booktabs/booktabs.sty)) (./sphinxlatexnumfig.sty) (./sphinxlatexlists.sty) (./sphinxlatexindbibtoc.sty (/usr/share/texlive/texmf-dist/tex/latex/base/makeidx.sty)) (./sphinxlatexstylepage.sty (/usr/share/texlive/texmf-dist/tex/latex/parskip/parskip.sty (/usr/share/texlive/texmf-dist/tex/latex/etoolbox/etoolbox.sty)) (/usr/share/texlive/texmf-dist/tex/latex/fancyhdr/fancyhdr.sty)) (./sphinxlatexstyleheadings.sty (/usr/share/texlive/texmf-dist/tex/latex/titlesec/titlesec.sty)) (./sphinxlatexstyletext.sty) (./sphinxlatexobjects.sty)) (/usr/share/texlive/texmf-dist/tex/latex/geometry/geometry.sty (/usr/share/texlive/texmf-dist/tex/generic/iftex/ifvtex.sty (/usr/share/texlive/texmf-dist/tex/generic/iftex/iftex.sty))) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/hyperref.sty (/usr/share/texlive/texmf-dist/tex/generic/kvdefinekeys/kvdefinekeys.sty) (/usr/share/texlive/texmf-dist/tex/generic/pdfescape/pdfescape.sty (/usr/share/texlive/texmf-dist/tex/generic/pdftexcmds/pdftexcmds.sty (/usr/share/texlive/texmf-dist/tex/generic/infwarerr/infwarerr.sty))) (/usr/share/texlive/texmf-dist/tex/latex/hycolor/hycolor.sty) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/nameref.sty (/usr/share/texlive/texmf-dist/tex/latex/refcount/refcount.sty) (/usr/share/texlive/texmf-dist/tex/generic/gettitlestring/gettitlestring.sty)) (/usr/share/texlive/texmf-dist/tex/generic/stringenc/stringenc.sty) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/pd1enc.def) (/usr/share/texlive/texmf-dist/tex/generic/intcalc/intcalc.sty) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/puenc.def) (/usr/share/texlive/texmf-dist/tex/latex/url/url.sty) (/usr/share/texlive/texmf-dist/tex/generic/bitset/bitset.sty (/usr/share/texlive/texmf-dist/tex/generic/bigintcalc/bigintcalc.sty)) (/usr/share/texlive/texmf-dist/tex/latex/base/atbegshi-ltx.sty)) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/hpdftex.def (/usr/share/texlive/texmf-dist/tex/latex/base/atveryend-ltx.sty) (/usr/share/texlive/texmf-dist/tex/latex/rerunfilecheck/rerunfilecheck.sty (/usr/share/texlive/texmf-dist/tex/generic/uniquecounter/uniquecounter.sty))) (/usr/share/texlive/texmf-dist/tex/latex/hypcap/hypcap.sty (/usr/share/texlive/texmf-dist/tex/latex/letltxmacro/letltxmacro.sty)) (./sphinxmessages.sty) (./here.sty) (./picins.sty Option `picins' Version 3.0 Sep. 1992, TH Darmstadt/HRZ) (./underscore.sty) ==> First Aid for underscore.sty no longer applied! Expected: 2006/09/13 but found: 2001/10/12 so I'm assuming it got fixed. (/usr/share/texlive/texmf-dist/tex/latex/tools/tabularx.sty) (/usr/share/texlive/texmf-dist/tex/latex/tools/dcolumn.sty) (/usr/share/texlive/texmf-dist/tex/latex/psnfss/times.sty) (/usr/share/texlive/texmf-dist/tex/latex/base/ifthen.sty) (/usr/share/texlive/texmf-dist/tex/latex/enumitem/enumitem.sty) (/usr/share/texlive/texmf-dist/tex/latex/pdflscape/pdflscape.sty (/usr/share/texlive/texmf-dist/tex/latex/pdflscape/pdflscape-nometadata.sty (/usr/share/texlive/texmf-dist/tex/latex/graphics/lscape.sty))) Writing index file gromacs.idx (/usr/share/texlive/texmf-dist/tex/latex/psnfss/t1ptm.fd) (/usr/share/texlive/texmf-dist/tex/latex/l3backend/l3backend-pdftex.def) LaTeX Warning: Unused global option(s): [11]. (./gromacs.aux LaTeX Warning: Label `footnotemark.4' multiply defined. LaTeX Warning: Label `footnotemark.5' multiply defined. LaTeX Warning: Label `footnotemark.6' multiply defined. ) (/usr/share/texlive/texmf-dist/tex/context/base/mkii/supp-pdf.mkii [Loading MPS to PDF converter (version 2006.09.02).] ) (/usr/share/texlive/texmf-dist/tex/latex/epstopdf-pkg/epstopdf-base.sty (/usr/share/texlive/texmf-dist/tex/latex/latexconfig/epstopdf-sys.cfg)) *geometry* driver: auto-detecting *geometry* detected driver: pdftex (./gromacs.out) (./gromacs.out) (/usr/share/texlive/texmf-dist/tex/latex/psnfss/t1pcr.fd) (/usr/share/texlive/texmf-dist/tex/latex/psnfss/t1phv.fd)<><><><> (/usr/share/texlive/texmf-dist/tex/latex/amsfonts/umsa.fd) (/usr/share/texlive/texmf-dist/tex/latex/amsfonts/umsb.fd) [1{/var/lib/texmf/fonts/map/pdftex/updmap/pdftex.map}{/usr/share/texlive/texmf- dist/fonts/enc/dvips/base/8r.enc} <./gmx_falcon_blue.png>] (./gromacs.toc [1] [2] [3] [4] [5] [6] [7] [8]) [9] [1] Chapter 1. (/usr/share/texlive/texmf-dist/tex/latex/psnfss/ts1ptm.fd) [2] Chapter 2. (/usr/share/texlive/texmf-dist/tex/latex/psnfss/ts1pcr.fd) [3] Underfull \hbox (badness 5105) in paragraph at lines 303--311 \T1/pcr/m/n/10 CXX_-FLAGS\T1/ptm/m/n/10 . A clang com-piler is re-quired with v er-sion >=19. If you want to check which [4] [5] [6] [7] [8] Underfull \hbox (badness 10000) in paragraph at lines 881--886 []\T1/ptm/m/n/10 Sup-port for this fea-ture in GRO-MACS is cur-rently en-abled by build-ing with NVSH-MEM Underfull \hbox (badness 10000) in paragraph at lines 881--886 \T1/ptm/m/n/10 sup-port (\T1/pcr/m/n/10 GMX_-NVSHMEM=ON\T1/ptm/m/n/10 ) and spe c-i-fy-ing the NVSH-MEM root di-rec-tory (\T1/pcr/m/n/10 NVSHMEM_- [9] [10] [11] [12] [13] [14] [15] [16] [17] [18] [19] [20] Underfull \hbox (badness 10000) in paragraph at lines 2092--2094 [][]\T1/pcr/m/n/10 DGMX_-FFT_-LIBRARY= []DFFTWF_-LIBRA RY=, but at most version <1.5> allowed [28] [29 <./graphviz-546f8676b043be7a824d2ab2320a5e60473f82fc.pdf>] [30] [31] [32] [33] [34] [35] [36] [37] [38] [39] [40] [41] Underfull \hbox (badness 10000) in paragraph at lines 4283--4289 \T1/ptm/m/n/10 Use a mul-ti-ple timing-stepping in-te-gra-tor to eval-u-ate som e forces, as spec-i-fied by [42] [43] [44] Underfull \hbox (badness 5862) in paragraph at lines 4809--4815 \T1/ptm/m/n/10 Gen-er-ate a pair list with buffer-ing. The buffer size is au-to -mat-i-cally set based on Underfull \hbox (badness 10000) in paragraph at lines 4858--4868 \T1/ptm/m/n/10 In-ter-val be-tween steps that up-date the neigh-bor list. When dy-nam-ics and [45] [46] [47] [48] [49] [50] Underfull \hbox (badness 10000) in paragraph at lines 5989--5994 []\T1/ptm/m/n/10 The en-sem-ble tem-per-a-ture for the sys-tem. The in-put valu e is only used with [51] [52] [53] [54] [55] [56] [57] [58] Underfull \hbox (badness 10000) in paragraph at lines 7768--7772 \T1/ptm/m/n/10 The name of the ex-ter-nal mod-ule that pro-vides the po-ten-tia l for the case where [59] Underfull \hbox (badness 7186) in paragraph at lines 7901--7905 \T1/ptm/m/n/10 As [][]\T1/pcr/m/sl/10 pull[]coord1[]geometry=angle[][] \T1/ptm/ m/n/10 (page 60[]) but the sec-ond vec-tor is given by Underfull \hbox (badness 10000) in paragraph at lines 7933--7939 \T1/ptm/m/n/10 Trans-forms other pull co-or-di-nates us-ing a math-e-mat-i-cal ex-pres-sion de-fined by [60] [61] [62] [63] [64] [65] [66] [67] [68] [69] [70] [71] [72] [73] Underfull \hbox (badness 10000) in paragraph at lines 10861--10866 \T1/ptm/m/n/10 Con-trols the way that the tem-per-a-tures at in-ter-me-di-ate l amb-das are cal-cu-lated from the [74] [75] [76] [77] Overfull \hbox (39.0321pt too wide) in paragraph at lines 11717--11717 []\T1/pcr/b/n/10 density[]guided[]simulation[]gaussian[]transform[]spreading[]r ange[]in[]multiples[]of[]width| [78] [79] [80] [81] [82] [83] [84] [85] [86] [87] [88] [89] [90] [91] [92] [93] [94] [95] [96] [97] [98] [99] [100] Underfull \hbox (badness 6927) in paragraph at lines 14305--14309 []\T1/ptm/m/n/10 When us-ing a time-step of <=2.5 fs, use [][]\T1/pcr/m/sl/10 c onstraints=h[]bonds[][] \T1/ptm/m/n/10 (page 55[]) (and not [101] [102] [103] [104] [105] [106] Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `math shift' on input line 14897. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `math shift' on input line 14897. [107] [108] [109] [110] [111] [112] [113] [114] [115] [116] [117] [118] Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 16068. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 16068. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 16068. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 16068. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16081. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16081. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16081. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16081. [119] [120] [121] [122] [123] [124] Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16631. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16631. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16631. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family ptm in TS1 encoding. (textcomp) Default family used instead on input line 16631. [125] [126] [127] [128] [129] [130] [131] [132] [133] [134] [135] [136] [137] [138] [139] [140] [141] [142] [143] [144] [145] [146] [147] [148] [149] [150] [151] [152] [153] [154] [155] [156] [157] [158] [159] [160] [161] [162] [163] [164] [165] [166] [167] [168] [169] [170] [171] [172] [173] [174] [175] [176] [177] [178] [179] [180] [181] [182] [183] [184] [185] [186] [187] [188] [189] [190] [191] [192] [193] [194] [195] [196] [197] [198] [199] [200] [201] [202] [203] [204] [205] [206] [207] [208] [209] [210] [211] [212] [213] [214] [215] [216] [217] [218] [219] [220] [221] [222] [223] [224] [225] [226] [227] [228] [229] [230] [231] [232] [233] [234] [235] [236] [237] [238] Underfull \hbox (badness 10000) in paragraph at lines 27873--27876 []\T1/pcr/m/n/10 gmx rotacf []P 1 []nparm 2 []fft []n index []o rotacf[]x[]P1 [ ]fa expfit[]x[]P1 [239] [240] [241] [242] [243] [244] [245] [246] [247] [248] [249] [250] [251] [252] [253] [254] [255] Underfull \hbox (badness 10000) in paragraph at lines 29615--29617 []\T1/pcr/m/n/10 gmx trjconv []s a.tpr []f a.tng []o b.tng []boxcenter tric []u r compact []pbc [256] [257] [258] [259] [260] [261] [262] [263] [264] [265] [266] [267] [268] [269] [270] [271] [272] [273] [274] [275] [276] [277] [278] Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31822. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31822. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31822. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31822. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31823. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31823. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31823. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 31823. [279] [280] [281] [282] [283] [284] [285] [286] [287] [288] [289] [290] [291] [292] [293] [294] [295] [296] [297] [298] [299] [300] [301] [302] [303] [304] [305] [306] [307] [308] [309] [310] [311] [312] [313] [314] [315] [316] [317] [318] [319] [320] Chapter 4. [321] [322] [323] [324] [325] [326] [327] [328] [329] Chapter 5. [330] [331] [332] [333] [334] [335] [336] [337] [338] [339] [340 <./pbctric.pdf>] [341 <./rhododec.pdf> <./truncoct.pdf pdfTeX warning: /usr/bin/pdflatex (file ./truncoct.pdf): PDF inclusion: multipl e pdfs with page group included in a single page >] [342] [343] [344] [345 <./maxwell.pdf>] [346]<> [347 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.18 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.39387 ] pdfTeX warning (ext4): destination with the same identifier (name{equation.5.18 }) has been already used, duplicate ignored \relax l.39398 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.18 }) has been already used, duplicate ignored \relax l.39398 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.18 }) has been already used, duplicate ignored \relax l.39398 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.18 }) has been already used, duplicate ignored \relax l.39398 \begin{equation} \label{equation:reference-manual/algorithms/molecula... [348 <./verlet-drift.pdf>] [349] [350 <./nstric.pdf>] [351 <./leapfrog.pdf>] [352 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.31 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.39792 \end{equation} ] [353 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.33 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.39894 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.34 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.39894 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.36 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.39894 ] [354] [355] [356] [357 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.46 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40259 ] [358 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.48 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40346 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.48 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40346 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.48 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40346 ] pdfTeX warning (ext4): destination with the same identifier (name{equation.5.48 }) has been already used, duplicate ignored \relax l.40372 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.48 }) has been already used, duplicate ignored \relax l.40372 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.48 }) has been already used, duplicate ignored \relax l.40372 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.48 }) has been already used, duplicate ignored \relax l.40372 \begin{equation} \label{equation:reference-manual/algorithms/molecula... [359] [360] [361] [362 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.63 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40728 \end{equation} pdfTeX warning (ext4): destination with the same identifier (name{equation.5.65 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40728 \end{equation} ] [363 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.66 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40762 \end{equation} pdfTeX warning (ext4): destination with the same identifier (name{equation.5.66 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40762 \end{equation} pdfTeX warning (ext4): destination with the same identifier (name{equation.5.66 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40762 \end{equation} ] [364 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.69 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40848 \end{equation} pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40848 \end{equation} ] pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40851 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40851 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40851 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40851 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40935 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40935 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40935 \begin{equation} \label{equation:reference-manual/algorithms/molecula... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored \relax l.40935 \begin{equation} \label{equation:reference-manual/algorithms/molecula... [365 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.71 }) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.40976 ] [366] [367] Package amsmath Warning: Foreign command \over; (amsmath) \frac or \genfrac should be used instead (amsmath) on input line 41152. [368 <./lincs.pdf>] [369] [370] [371] [372] [373 <./free1.pdf> <./free2.pdf pdfTeX warning: /usr/bin/pdflatex (file ./free2.pdf): PDF inclusion: multiple p dfs with page group included in a single page >] [374] [375] [376] [377] [378 <./dd-cells.pdf> <./dd-tric.pdf pdfTeX warning: /usr/bin/pdflatex (file ./dd-tric.pdf): PDF inclusion: multiple pdfs with page group included in a single page >] [379 <./par-lincs2.pdf>] [380] [381 <./mpmd-pme.pdf>] [382 <./flowchart.pdf>] [383] [384 <./f-lj.pdf> <./f-bham.pdf pdfTeX warning: /usr/bin/pdflatex (file ./f-bham.pdf): PDF inclusion: multiple pdfs with page group included in a single page >] [385 <./vcrf.pdf>] [386] [387] [388 <./bstretch.pdf>] [389 <./f-morse.pdf>] [390 <./angle.pdf>] [391 <./fig-02.pdf>] [392] [393 <./ring-imp.pdf> <./subst-im.pdf pdfTeX warning: /usr/bin/pdflatex (file ./subst-im.pdf): PDF inclusion: multipl e pdfs with page group included in a single page > <./tetra-im.pdf pdfTeX warning: /usr/bin/pdflatex (file ./tetra-im.pdf): PDF inclusion: multipl e pdfs with page group included in a single page >] [394 <./f-imps.pdf> <./f-dih.pdf>] [395 <./f-rbs.pdf>] [396] [397 <./fig-04.pdf>] [398] [399 <./f-pr.pdf>] [400 <./fbposres.pdf>] [401] [402 <./f-dr.pdf>] [403] [404] [405] [406] [407] [408 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.23 0}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.44702 ...oulomb interaction with reaction field} pdfTeX warning (ext4): destination with the same identifier (name{equation.5.23 0}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.44702 ...oulomb interaction with reaction field} ] [409] [410 <./softcore.pdf>] [411] [412 <./gapsys-sc.pdf>] pdfTeX warning (ext4): destination with the same identifier (name{equation.5.24 4}) has been already used, duplicate ignored \relax l.44979 ...er-waals-interactions}}\begin{equation} \label{equation:reference-... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.24 4}) has been already used, duplicate ignored \relax l.44979 ...er-waals-interactions}}\begin{equation} \label{equation:reference-... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.24 4}) has been already used, duplicate ignored \relax l.44979 ...er-waals-interactions}}\begin{equation} \label{equation:reference-... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.24 4}) has been already used, duplicate ignored \relax l.44979 ...er-waals-interactions}}\begin{equation} \label{equation:reference-... Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `math shift' on input line 45060. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\partial' on input line 45060. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\partial' on input line 45060. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\lambda' on input line 45060. [413] Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `math shift' on input line 45084. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\partial' on input line 45084. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\partial' on input line 45084. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\lambda' on input line 45084. [414] [415 <./chain.pdf>] pdfTeX warning: /usr/bin/pdflatex (file ./dummies.pdf): PDF inclusion: found PD F version <1.7>, but at most version <1.5> allowed [416 <./dummies.pdf>] Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@ifnextchar' on input line 45378. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\spacefactor' on input line 45378. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@m' on input line 45378. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@ifnextchar' on input line 45399. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\spacefactor' on input line 45399. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@m' on input line 45399. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@ifnextchar' on input line 45438. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\spacefactor' on input line 45438. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@m' on input line 45438. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@ifnextchar' on input line 45454. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\spacefactor' on input line 45454. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@m' on input line 45454. [417] Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@ifnextchar' on input line 45496. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\spacefactor' on input line 45496. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@m' on input line 45496. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@ifnextchar' on input line 45576. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\spacefactor' on input line 45576. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@m' on input line 45576. [418] Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@ifnextchar' on input line 45615. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\spacefactor' on input line 45615. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `\@m' on input line 45615. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `math shift' on input line 45682. Package hyperref Warning: Token not allowed in a PDF string (Unicode): (hyperref) removing `math shift' on input line 45682. [419 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.27 4}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.45705 <./vsite-4fdn.pdf>] [420] [421] [422] [423 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.28 7}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.46084 \end{equation} ] [424 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.29 4}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.46169 \paragraph{Using LJ\sphinxhyphen{}PME} pdfTeX warning (ext4): destination with the same identifier (name{equation.5.29 5}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.46169 \paragraph{Using LJ\sphinxhyphen{}PME} ] [425] [426] [427] [428] [429] [430] [431] [432] [433] [434] [435] Underfull \vbox (badness 2368) detected at line 47444 [436] [437] [438] [439] [440] [441] Underfull \hbox (badness 10000) in paragraph at lines 48142--48145 []\T1/pcr/m/n/10 resA atomA nbondsA resB atomB nbondsB length newresA newresB [ atomI atomJ Overfull \hbox (10.25368pt too wide) in paragraph at lines 48349--48351 []|\T1/pcr/m/n/10 dihedraltypes$[]$| Overfull \hbox (11.40642pt too wide) in paragraph at lines 48362--48364 []|\T1/pcr/m/n/10 constrainttypes| Underfull \hbox (badness 10000) in paragraph at lines 48378--48380 []|\T1/pcr/m/n/10 nonbond_- Underfull \hbox (badness 10000) in paragraph at lines 48394--48396 []|\T1/pcr/m/n/10 nonbond_- Underfull \hbox (badness 10000) in paragraph at lines 48403--48407 []|$\OML/cmm/m/it/10 a [][]$ \T1/ptm/m/n/10 ; Underfull \hbox (badness 10000) in paragraph at lines 48403--48407 \OML/cmm/m/it/10 b [][]$\T1/ptm/m/n/10 ; $\OML/cmm/m/it/10 c[]$ [442] Underfull \hbox (badness 10000) in paragraph at lines 48444--48446 []|\T1/ptm/m/n/10 molecule name; Underfull \hbox (badness 10000) in paragraph at lines 48457--48461 \T1/ptm/m/n/10 num-ber; residue [443] Underfull \hbox (badness 10000) in paragraph at lines 48595--48597 []|\T1/phv/m/n/10 Topol-ogy file Underfull \hbox (badness 10000) in paragraph at lines 48598--48601 []|\T1/phv/m/n/10 num. Underfull \hbox (badness 10000) in paragraph at lines 48602--48605 []|\T1/phv/m/n/10 func. Underfull \hbox (badness 10000) in paragraph at lines 48609--48613 []|\T1/phv/m/n/10 use in Underfull \hbox (badness 10000) in paragraph at lines 48624--48626 []|\T1/phv/m/n/10 Topol-ogy file Overfull \hbox (35.51122pt too wide) in paragraph at lines 48696--48698 []|\T1/pcr/m/n/10 bonds[][][][][][][]\T1/ptm/m/n/10 ,[][][][][][][]| Overfull \hbox (35.51122pt too wide) in paragraph at lines 48715--48717 []|\T1/pcr/m/n/10 bonds[][][][][][][]\T1/ptm/m/n/10 ,[][][][][][][]| Underfull \hbox (badness 10000) in paragraph at lines 48724--48726 []|$\OML/cmm/m/it/10 b[]$ \T1/ptm/m/n/10 (nm); $\OML/cmm/m/it/10 D$ Overfull \hbox (35.51122pt too wide) in paragraph at lines 48734--48736 []|\T1/pcr/m/n/10 bonds[][][][][][][]\T1/ptm/m/n/10 ,[][][][][][][]| Underfull \hbox (badness 10000) in paragraph at lines 48760--48762 []|\T1/ptm/m/n/10 har-monic Underfull \hbox (badness 10000) in paragraph at lines 48807--48809 []|\T1/ptm/m/n/10 ta-ble num-ber Underfull \hbox (badness 10000) in paragraph at lines 48830--48832 []|\T1/ptm/m/n/10 ta-ble num-ber Underfull \hbox (badness 10000) in paragraph at lines 48849--48851 []|\T1/ptm/m/n/10 low, up$[]$,$[]$ Underfull \hbox (badness 10000) in paragraph at lines 48856--48858 []|\T1/ptm/m/n/10 ex-tra LJ or Underfull \hbox (badness 10000) in paragraph at lines 48879--48881 []|\T1/ptm/m/n/10 ex-tra LJ or Underfull \hbox (badness 6157) in paragraph at lines 48891--48893 []|\T1/ptm/m/n/10 fudge QQ (); Underfull \hbox (badness 10000) in paragraph at lines 48891--48893 \OML/cmm/m/it/10 q[]$\T1/ptm/m/n/10 ; $\OML/cmm/m/it/10 q[]$ \T1/ptm/m/n/10 (e) , Underfull \hbox (badness 10000) in paragraph at lines 48891--48893 \OML/cmm/m/it/10 V$[][][][][][][]\T1/ptm/m/n/10 ; Underfull \hbox (badness 10000) in paragraph at lines 48895--48897 []|\T1/ptm/m/n/10 ex-tra LJ or Underfull \hbox (badness 10000) in paragraph at lines 48907--48909 []|$\OML/cmm/m/it/10 q[]$\T1/ptm/m/n/10 ; $\OML/cmm/m/it/10 q[]$ \T1/ptm/m/n/10 (e); Underfull \hbox (badness 10000) in paragraph at lines 48907--48909 \OML/cmm/m/it/10 V$[][][][][][][]\T1/ptm/m/n/10 ; Overfull \hbox (5.75829pt too wide) in paragraph at lines 48914--48916 []|\T1/pcr/m/n/10 angles[][][][][][][]| Overfull \hbox (5.75829pt too wide) in paragraph at lines 48933--48935 []|\T1/pcr/m/n/10 angles[][][][][][][]| Underfull \hbox (badness 10000) in paragraph at lines 48949--48951 []|\T1/ptm/m/n/10 cross bond- Underfull \hbox (badness 10000) in paragraph at lines 48961--48963 \OML/cmm/m/it/10 k[]$ \T1/ptm/m/n/10 ((kJ Underfull \hbox (badness 10000) in paragraph at lines 48965--48967 []|\T1/ptm/m/n/10 cross bond- Underfull \hbox (badness 6542) in paragraph at lines 48977--48979 []|$\OML/cmm/m/it/10 r[]$\T1/ptm/m/n/10 , $\OML/cmm/m/it/10 r[]$\T1/ptm/m/n/10 , $\OML/cmm/m/it/10 r[]$ Overfull \hbox (5.75829pt too wide) in paragraph at lines 48984--48986 []|\T1/pcr/m/n/10 angles[][][][][][][]| Underfull \hbox (badness 10000) in paragraph at lines 48993--48995 \T1/ptm/m/n/10 mol$[]$rad$[]$); Underfull \hbox (badness 10000) in paragraph at lines 48993--48995 \OML/cmm/m/it/10 r[]$ \T1/ptm/m/n/10 (nm); Underfull \hbox (badness 10000) in paragraph at lines 48993--48995 \OML/cmm/m/it/10 k[]$ \T1/ptm/m/n/10 ((kJ Overfull \hbox (5.75829pt too wide) in paragraph at lines 49003--49005 []|\T1/pcr/m/n/10 angles[][][][][][][]| Underfull \hbox (badness 10000) in paragraph at lines 49012--49014 []|$\OML/cmm/m/it/10 ^^R[]$ \T1/ptm/m/n/10 (deg); Underfull \hbox (badness 10000) in paragraph at lines 49028--49030 []|\T1/ptm/m/n/10 ta-ble num-ber Underfull \hbox (badness 5592) in paragraph at lines 49047--49049 []|$\OML/cmm/m/it/10 a[]$\T1/ptm/m/n/10 ; $\OML/cmm/m/it/10 k[]$ \T1/ptm/m/n/10 ((kJ Underfull \hbox (badness 10000) in paragraph at lines 49110--49112 []|\T1/ptm/m/n/10 Ryckaert- Underfull \hbox (badness 10000) in paragraph at lines 49110--49112 \T1/ptm/m/n/10 Bellemans Underfull \hbox (badness 7888) in paragraph at lines 49122--49124 []|$\OML/cmm/m/it/10 C[]$\T1/ptm/m/n/10 , $\OML/cmm/m/it/10 C[]$\T1/ptm/m/n/10 , $\OML/cmm/m/it/10 C[]$\T1/ptm/m/n/10 , Underfull \hbox (badness 10000) in paragraph at lines 49129--49131 []|\T1/ptm/m/n/10 pe-ri-odic im- Underfull \hbox (badness 10000) in paragraph at lines 49148--49150 []|\T1/ptm/m/n/10 Fourier di-he- Underfull \hbox (badness 10000) in paragraph at lines 49179--49181 []|\T1/ptm/m/n/10 ta-ble num-ber Underfull \hbox (badness 10000) in paragraph at lines 49221--49223 []|\T1/ptm/m/n/10 com-bined Underfull \hbox (badness 10000) in paragraph at lines 49221--49223 \T1/ptm/m/n/10 bending-torsion Underfull \hbox (badness 10000) in paragraph at lines 49246--49248 []|\T1/ptm/m/n/10 one or more Overfull \hbox (35.75829pt too wide) in paragraph at lines 49253--49255 []|\T1/pcr/m/n/10 constraints[][][][][][][]| Underfull \hbox (badness 10000) in paragraph at lines 49269--49271 []|\T1/ptm/m/n/10 con- Overfull \hbox (2.50536pt too wide) in paragraph at lines 49272--49274 []|\T1/pcr/m/n/10 constraints| Underfull \hbox (badness 10000) in paragraph at lines 49304--49306 []|\T1/ptm/m/n/10 1-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49307--49309 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49317--49319 []|\T1/ptm/m/n/10 2-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49320--49322 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49333--49335 []|\T1/ptm/m/n/10 2-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49336--49338 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49349--49351 []|\T1/ptm/m/n/10 3-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49352--49354 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49365--49367 []|\T1/ptm/m/n/10 3-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49368--49370 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49381--49383 []|\T1/ptm/m/n/10 3-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49384--49386 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49397--49399 []|\T1/ptm/m/n/10 3-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49400--49402 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49409--49411 []|$\OML/cmm/m/it/10 a$\T1/ptm/m/n/10 , $\OML/cmm/m/it/10 b$ \T1/ptm/m/n/10 (); $\OML/cmm/m/it/10 c$ Underfull \hbox (badness 10000) in paragraph at lines 49413--49415 []|\T1/ptm/m/n/10 4-body vir-tual Underfull \hbox (badness 10000) in paragraph at lines 49416--49418 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49432--49434 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49441--49443 []|\T1/ptm/m/n/10 one or more Underfull \hbox (badness 10000) in paragraph at lines 49441--49443 \T1/ptm/m/n/10 con-struct-ing Underfull \hbox (badness 10000) in paragraph at lines 49448--49450 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49457--49459 []|\T1/ptm/m/n/10 one or more Underfull \hbox (badness 10000) in paragraph at lines 49457--49459 \T1/ptm/m/n/10 con-struct-ing Underfull \hbox (badness 10000) in paragraph at lines 49464--49466 []|\T1/pcr/m/n/10 virtual_- Underfull \hbox (badness 10000) in paragraph at lines 49479--49481 []|\T1/ptm/m/n/10 po-si-tion re- Underfull \hbox (badness 10000) in paragraph at lines 49482--49484 []|\T1/pcr/m/n/10 position_- Underfull \hbox (badness 10000) in paragraph at lines 49498--49500 []|\T1/ptm/m/n/10 flat-bottomed Underfull \hbox (badness 10000) in paragraph at lines 49498--49500 \T1/ptm/m/n/10 po-si-tion re- Underfull \hbox (badness 10000) in paragraph at lines 49501--49503 []|\T1/pcr/m/n/10 position_- Underfull \hbox (badness 10000) in paragraph at lines 49514--49516 []|\T1/ptm/m/n/10 dis-tance re- Underfull \hbox (badness 10000) in paragraph at lines 49517--49519 []|\T1/pcr/m/n/10 distance_- Underfull \hbox (badness 10000) in paragraph at lines 49526--49528 \T1/ptm/m/n/10 up$[]$,$[]$ (nm); Underfull \hbox (badness 10000) in paragraph at lines 49530--49532 []|\T1/ptm/m/n/10 di-he-dral re- Underfull \hbox (badness 10000) in paragraph at lines 49533--49535 []|\T1/pcr/m/n/10 dihedral_- Underfull \hbox (badness 10000) in paragraph at lines 49549--49551 []|\T1/ptm/m/n/10 ori-en-ta-tion Overfull \hbox (14.50536pt too wide) in paragraph at lines 49552--49554 []|\T1/pcr/m/n/10 orientation_- Underfull \hbox (badness 10000) in paragraph at lines 49561--49563 \T1/ptm/m/n/10 (U); weight Underfull \hbox (badness 10000) in paragraph at lines 49568--49570 []|\T1/pcr/m/n/10 angle_- Underfull \hbox (badness 10000) in paragraph at lines 49584--49586 []|\T1/ptm/m/n/10 an-gle re-straint Underfull \hbox (badness 10000) in paragraph at lines 49587--49589 []|\T1/pcr/m/n/10 angle_- Overfull \hbox (8.50536pt too wide) in paragraph at lines 49587--49589 \T1/pcr/m/n/10 restraints_- [444] [445] [446 pdfTeX warning (ext4): destination with the same identifier (name{sphinxfootnot emark.4}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.49620 \item { } pdfTeX warning (ext4): destination with the same identifier (name{sphinxfootnot emark.5}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.49620 \item { } pdfTeX warning (ext4): destination with the same identifier (name{sphinxfootnot emark.6}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.49620 \item { }] [447] [448] [449] [450] [451] Underfull \hbox (badness 10000) in paragraph at lines 50166--50168 []\T1/phv/m/n/10 B-state Underfull \hbox (badness 10000) in paragraph at lines 50166--50168 \T1/phv/m/n/10 atom Underfull \hbox (badness 10000) in paragraph at lines 50172--50174 []\T1/phv/m/n/10 A-state Underfull \hbox (badness 10000) in paragraph at lines 50172--50174 \T1/phv/m/n/10 atom Underfull \hbox (badness 10000) detected at line 50175 \T1/phv/m/n/10 atom Underfull \hbox (badness 10000) detected at line 50175 []\T1/phv/m/n/10 A-state Underfull \hbox (badness 10000) detected at line 50175 \T1/phv/m/n/10 atom Underfull \hbox (badness 10000) detected at line 50175 []\T1/phv/m/n/10 B-state Underfull \hbox (badness 10000) in paragraph at lines 50198--50201 []\T1/phv/m/n/10 ex-pected Underfull \hbox (badness 10000) detected at line 50202 []\T1/phv/m/n/10 ex-pected [452] [453] [454] [455] [456] [457] [458] [459] [460 <./plotje.png>] [461] [462] [463] [464] [465] [466] [467] [468] [469] [470] [471 <./xvgr.png>] [472 <./lambda-values.pdf>] [473] [474 <./pull.pdf>] [475] [476 <./pullref.pdf>] [477 <./pulldirrel.pdf>] [478] [479] [480] [481 <./awh-traj.pdf> <./awh-invN.pdf pdfTeX warning: /usr/bin/pdflatex (file ./awh-invN.pdf): PDF inclusion: multipl e pdfs with page group included in a single page >] [482 <./awh-sampleweights.pdf> <./awh-pmfs.pdf pdfTeX warning: /usr/bin/pdflatex (file ./awh-pmfs.pdf): PDF inclusion: multipl e pdfs with page group included in a single page >] [483] [484] [485] [486] [487] [488 <./rotation.pdf>] [489 <./equipotential.pdf>] [490 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.34 2}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.53605 \subsubsection{Radial Motion Potential} ] [491] [492 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.35 7}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.53857 \end{equation} ] [493 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.36 6}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.53944 \end{equation} <./gaussians.pdf>] Overfull \hbox (1.42029pt too wide) in paragraph at lines 54554--54554 []\T1/phv/m/n/10 pivot| Underfull \hbox (badness 10000) in paragraph at lines 54554--54554 []\T1/phv/m/n/10 slab- Underfull \hbox (badness 10000) in paragraph at lines 54554--54554 []\T1/phv/m/n/10 min- Overfull \hbox (2.21065pt too wide) in paragraph at lines 54554--54554 []$[]$| Overfull \hbox (1.2207pt too wide) in paragraph at lines 54554--54554 []$[]$\T1/phv/m/n/10 /ps| Overfull \hbox (1.25058pt too wide) in paragraph at lines 54554--54554 []\T1/phv/m/n/10 nm$[]$| Underfull \hbox (badness 10000) in paragraph at lines 54554--54554 []\T1/ptm/m/n/10 par-al-lel mo- [494] pdfTeX warning (ext4): destination with the same identifier (name{equation.5.37 0}) has been already used, duplicate ignored \relax l.54739 \begin{equation} \label{equation:reference-manual/special/enforced-ro... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.37 0}) has been already used, duplicate ignored \relax l.54739 \begin{equation} \label{equation:reference-manual/special/enforced-ro... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.37 0}) has been already used, duplicate ignored \relax l.54739 \begin{equation} \label{equation:reference-manual/special/enforced-ro... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.37 0}) has been already used, duplicate ignored \relax l.54739 \begin{equation} \label{equation:reference-manual/special/enforced-ro... [495] [496] [497 <./field.pdf>] [498 <./compelsetup.pdf>] [499] [500] [501] [502 <./dumtypes.pdf> <./dumaro.pdf pdfTeX warning: /usr/bin/pdflatex (file ./dumaro.pdf): PDF inclusion: multiple pdfs with page group included in a single page >] [503] [504] [505] [506] [507] [508] [509] [510] [511] [512] [513] [514] [515] [516] [517] [518] [519] [520] [521] [522] [523] [524] [525 <./rdf.pdf>] [526 <./rdfO-O.pdf>] [527] [528] [529] [530 <./msdwater.pdf>] [531 <./dih-def.pdf> <./sgangle.pdf pdfTeX warning: /usr/bin/pdflatex (file ./sgangle.pdf): PDF inclusion: multiple pdfs with page group included in a single page >] [532 <./distm.pdf>] [533] [534] [535 <./hbond.pdf> <./hbond-insert.pdf pdfTeX warning: /usr/bin/pdflatex (file ./hbond-insert.pdf): PDF inclusion: mul tiple pdfs with page group included in a single page >] [536 <./phipsi.pdf>] [537 <./rama.pdf> <./hpr-wheel.pdf pdfTeX warning: /usr/bin/pdflatex (file ./hpr-wheel.pdf): PDF inclusion: multip le pdfs with page group included in a single page >] [538] [539] [540 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.44 8}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.58739 ...ecular shift (mol\sphinxhyphen{}shift)} ] [541] [542] [543 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.46 1}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.59033 \end{equation} ] [544] [545 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.47 3}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.59188 \end{equation} pdfTeX warning (ext4): destination with the same identifier (name{equation.5.47 3}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.59188 \end{equation} ] pdfTeX warning (ext4): destination with the same identifier (name{equation.5.47 7}) has been already used, duplicate ignored \relax l.59191 \begin{equation} \label{equation:reference-manual/averages:eqnsigmate... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.47 7}) has been already used, duplicate ignored \relax l.59191 \begin{equation} \label{equation:reference-manual/averages:eqnsigmate... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.47 7}) has been already used, duplicate ignored \relax l.59191 \begin{equation} \label{equation:reference-manual/averages:eqnsigmate... pdfTeX warning (ext4): destination with the same identifier (name{equation.5.47 7}) has been already used, duplicate ignored \relax l.59191 \begin{equation} \label{equation:reference-manual/averages:eqnsigmate... [546 pdfTeX warning (ext4): destination with the same identifier (name{equation.5.47 7}) has been already used, duplicate ignored ...shipout:D \box_use:N \l_shipout_box \__shipout_drop_firstpage_... l.59226 \clearpage ] [547] [548] [549] [550] [551] [552] [553] [554] [555] Chapter 6. [556] [557] [558] [559] Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 61338. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 61338. [560] [561] Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 61525. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 61525. [562] [563] Underfull \hbox (badness 10000) in paragraph at lines 61724--61727 []\T1/ptm/m/n/10 The fol-low-ing in-struc-tions are para-phrased from [][]$http s : / / pip . pypa . io / en / stable / user _ guide / [564] [565] [566] [567] Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 62169. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 62169. [568] [569] Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 62334. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 62334. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 62334. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 62334. [570] [571] [572] Overfull \vbox (1.4634pt too high) detected at line 62616 [573] [574] [575] [576] [577] [578] [579] [580] [581] [582] [583] [584] [585] [586] [587] [588] Chapter 7. [589] [590] [591] [592] Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/ptm/m/n/10 Bool Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/ptm/m/n/10 Ker-nel SIMD type (\T1/pcr/m/n/10 SimdAuto\T1/ptm/m/n/10 /\T1/ pcr/m/n/10 SimdNo\T1/ptm/m/n/10 /\T1/pcr/m/n/10 Simd4XM\T1/ptm/m/n/10 / Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/pcr/m/n/10 useHalfLJOptimizat Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/ptm/m/n/10 Bool Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/pcr/m/n/10 computeVirialAndEn Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/ptm/m/n/10 Bool Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/ptm/m/n/10 Coulomb in-ter-ac-tion func-tion Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/pcr/m/n/10 useTabulatedEwaldC Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/ptm/m/n/10 Bool Underfull \hbox (badness 10000) in paragraph at lines 65279--65279 []\T1/ptm/m/n/10 Bool [593] [594] [595] Chapter 8. [596] [597] [598] pdfTeX warning: /usr/bin/pdflatex (file ./graphviz-d18d8687359a04d68afb2d653619 8981190fe142.pdf): PDF inclusion: found PDF version <1.7>, but at most version <1.5> allowed [599] [600 <./graphviz-d18d8687359a04d68afb2d6536198981190fe142.pdf>] [601] [602] [603] [604] [605] [606] [607] [608] [609] [610] [611] [612] [613] [614] [615] [616] Underfull \hbox (badness 10000) in paragraph at lines 67999--68005 []\T1/ptm/m/n/10 The above logic to find the in-stal-la-tion pre-fix is in \T1/ pcr/m/n/10 src/gromacs/commandline/ [617] [618] [619] [620] [621] [622] [623] [624] [625] Underfull \hbox (badness 6575) in paragraph at lines 69123--69129 []\T1/ptm/m/n/10 Use smart point-ers for mem-ory man-age-ment. By de-fault, use \T1/pcr/m/n/10 std::unique_-ptr \T1/ptm/m/n/10 and [626] [627] [628 <./redmine-states.png>] [629] [630] [631] [632] [633] [634] [635] Overfull \vbox (2.30272pt too high) detected at line 70272 [636] [637] [638] Overfull \vbox (1.24654pt too high) detected at line 70475 [639] Underfull \vbox (badness 10000) detected at line 70475 Underfull \vbox (badness 10000) detected at line 70475 [640] [641] [642] [643] [644] [645] [646] [647] [648] [649] [650] [651] Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71764. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71764. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71764. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71764. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71768. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71768. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71768. Package textcomp Warning: Symbol \textasciigrave not provided by (textcomp) font family pcr in TS1 encoding. (textcomp) Default family used instead on input line 71768. [652] [653] [654] [655] [656] [657] [658] [659] [660] [661] [662] [663] [664] [665] [666] Chapter 9. [667] Chapter 10. Underfull \hbox (badness 10000) in paragraph at lines 73438--73442 \T1/ptm/m/n/10 (page 670[]) can be found at \T1/pcr/m/n/10 $GROMACS_-ROOT/share /cmake/gromacs$GROMACS_-SUFFIX/ [668] [669] [670] Underfull \hbox (badness 7344) in paragraph at lines 73805--73809 []\T1/ptm/m/n/10 CMake tar-get \T1/pcr/m/n/10 Gromacs::libgromacs\T1/ptm/m/n/10 , en-abled by [][]\T1/pcr/m/sl/10 GMX_-INSTALL_-LEGACY_-API[][] [671] Chapter 11. [672] [673] Underfull \hbox (badness 10000) in paragraph at lines 74013--74021 [][][]\T1/ptm/m/n/10 Is-sue 5292[][] Cor-rectly sug-gest NEON over SVE for CPU builds on Neoverse-v2 at run Underfull \hbox (badness 10000) in paragraph at lines 74013--74021 \T1/ptm/m/n/10 time No longer sug-gest SVE over NEON for CPU builds on Neoverse -v2 at run time [674] [675] [676] [677] [678] [679] [680] [681] [682] [683] [684] [685] [686] Underfull \hbox (badness 7168) in paragraph at lines 75300--75305 []\T1/ptm/m/n/10 In some cases, GRO-MACS could ran-domly crash on neighbor-sear ch steps with \T1/pcr/m/n/10 hip_-queue: [687] [688] Underfull \hbox (badness 10000) in paragraph at lines 75458--75462 []\T1/pcr/m/n/10 NbnxmSetupTest.CanCreateNbnxmGPU \T1/ptm/m/n/10 could crash in GPU builds with an er-ror in [689] [690] [691] [692] [693] [694] [695] [696] [697] [698] [699] [700] [701] Underfull \hbox (badness 7722) in paragraph at lines 76771--76776 []\T1/ptm/m/n/10 De-pend-ing on the build en-vi-ron-ment, GRO-MACS 2023 and 202 3.1 could in-stall a mal-formed [702] [703] [704] [705] [706] [707] [708] [709] [710] [711] [712] [713] [714] [715] [716] [717] [718] [719] [720] [721] [722] [723] [724] [725] [726] [727] [728] [729] [730] [731] [732] [733] [734] [735] [736] [737] [738] [739] [740] [741] [742] [743] [744] [745] [746] [747] [748] [749] [750] [751] [752] [753] [754] [755] [756] [757] [758] [759] [760] [761] [762] [763] [764] [765] [766] [767] [768] [769] [770] [771] [772] [773] [774] [775] [776] [777] [778] [779] [780] [781] [782] [783] [784] [785] [786] [787] [788] [789] [790] [791] [792] [793] [794] [795] [796] [797] [798] [799] [800] [801] [802] [803] [804] [805] [806] [807] [808] [809] [810] [811] [812] [813] [814] [815] [816] [817] Overfull \hbox (18.01631pt too wide) in paragraph at lines 87925--87928 []\T1/ptm/m/n/10 Changed multi-simulation nsteps be-haviour ^^P^^Q^^Q^^Q^^Q^^Q^ ^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^ Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q^^Q ^^Q^^Q^^Q^^Q^^Q^^Q^^Q- Underfull \hbox (badness 10000) in paragraph at lines 87925--87928 [818] [819] [820] [821] [822] [823] [824] [825] [826] [827] [828] [829] No file gromacs.ind. (./gromacs.aux) LaTeX Warning: There were multiply-defined labels. ) (see the transcript file for additional information) < /usr/share/texlive/texmf-dist/fonts/type1/public/amsfonts/symbols/msbm10.pfb> Output written on gromacs.pdf (839 pages, 13754674 bytes). Transcript written on gromacs.log. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target pdf /usr/bin/make -f docs/manual/CMakeFiles/manual.dir/build.make docs/manual/CMakeFiles/manual.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/manual /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual/CMakeFiles/manual.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/manual/CMakeFiles/manual.dir/build.make docs/manual/CMakeFiles/manual.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'docs/manual/CMakeFiles/manual.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target manual make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -j42 man -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 man make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles 67 /usr/bin/make -f CMakeFiles/Makefile2 docs/CMakeFiles/man.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/muparser /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 5%] Built target sphinx-image-conversion make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 5%] Built target lmfit_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build [ 5%] Built target internal_rpc_xdr make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 5%] Built target scanner make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 5%] Built target linearalgebra [ 7%] Built target tng_io_zlib [ 7%] Built target energyanalysis [ 7%] Built target gmx_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 8%] Built target tng_io_obj [ 8%] Built target mdrun_objlib [ 8%] Built target release-version-info /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend [ 10%] Built target thread_mpi [ 11%] Built target options make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" [ 13%] Built target muparser /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 38%] Built target sphinx-input-rst make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 38%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" [ 41%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 41%] Built target taskassignment make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 43%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target gmx [100%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target _gmxapi /usr/bin/make -f docs/CMakeFiles/sphinx-input.dir/build.make docs/CMakeFiles/sphinx-input.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-input.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input.dir/build.make docs/CMakeFiles/sphinx-input.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target sphinx-input /usr/bin/make -f docs/CMakeFiles/sphinx-programs.dir/build.make docs/CMakeFiles/sphinx-programs.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-programs.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-programs.dir/build.make docs/CMakeFiles/sphinx-programs.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-programs.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target sphinx-programs /usr/bin/make -f docs/CMakeFiles/man.dir/build.make docs/CMakeFiles/man.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/man.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/man.dir/build.make docs/CMakeFiles/man.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/sphinx-build -q -b man -w sphinx-man.log -d /build/reproducible-path/gromacs-2025.1/build/documentation/docs/_man_doctrees -t do_man /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.1/build/documentation/docs/man WARNING: failed to reach any of the inventories with the following issues: intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.1/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target man make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -j42 webpage -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 webpage make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles 68 /usr/bin/make -f CMakeFiles/Makefile2 docs/CMakeFiles/webpage.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/muparser /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/doxygen-source-timestamp.txt make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build [ 2%] Built target internal_rpc_xdr [ 5%] Built target sphinx-image-conversion make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 7%] Built target tng_io_obj make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 7%] Built target energyanalysis [ 8%] Built target tng_io_zlib [ 8%] Built target linearalgebra [ 8%] Built target gmx_objlib [ 8%] Built target mdrun_objlib [ 8%] Built target lmfit_objlib [ 10%] Built target thread_mpi [ 11%] Built target muparser /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend [ 13%] Built target options [ 13%] Built target scanner make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" [ 13%] Built target release-version-info [ 13%] Built target doxygen-source-timestamp /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-version.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" [ 16%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2025.1/cmake/gmxConfigureVersionInfo.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 16%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" [ 41%] Built target sphinx-input-rst make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 41%] Built target doxygen-version /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 41%] Built target taskassignment make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/depgraphs [ 42%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'CLASS_DIAGRAMS' at line 15 of file 'Doxyfile-xml' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 98%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 98%] Built target gmx [ 98%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 98%] Built target _gmxapi /usr/bin/make -f docs/CMakeFiles/sphinx-input.dir/build.make docs/CMakeFiles/sphinx-input.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-input.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input.dir/build.make docs/CMakeFiles/sphinx-input.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 98%] Built target sphinx-input /usr/bin/make -f docs/CMakeFiles/sphinx-programs.dir/build.make docs/CMakeFiles/sphinx-programs.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-programs.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-programs.dir/build.make docs/CMakeFiles/sphinx-programs.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-programs.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 98%] Built target sphinx-programs /usr/bin/make -f docs/manual/CMakeFiles/pdf.dir/build.make docs/manual/CMakeFiles/pdf.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/manual /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual/CMakeFiles/pdf.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/manual/CMakeFiles/pdf.dir/build.make docs/manual/CMakeFiles/pdf.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'docs/manual/CMakeFiles/pdf.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 98%] Built target pdf /usr/bin/make -f docs/manual/CMakeFiles/manual.dir/build.make docs/manual/CMakeFiles/manual.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/manual /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual/CMakeFiles/manual.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/manual/CMakeFiles/manual.dir/build.make docs/manual/CMakeFiles/manual.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'docs/manual/CMakeFiles/manual.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 98%] Built target manual /usr/bin/make -f docs/CMakeFiles/webpage-sphinx.dir/build.make docs/CMakeFiles/webpage-sphinx.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/webpage-sphinx.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/webpage-sphinx.dir/build.make docs/CMakeFiles/webpage-sphinx.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/sphinx-build -q -b html -w sphinx-html.log -d /build/reproducible-path/gromacs-2025.1/build/documentation/docs/_html_doctrees -t do_html /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.1/build/documentation/docs/html WARNING: failed to reach any of the inventories with the following issues: intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.1/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( The following warnings were produced by Doxygen: /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/energyhistory.cpp:48: warning: Conditional section with label 'INTERNAL' does not have a corresponding \endcond command within this file. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel_utils.h:63: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel_utils.h:63: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/restraintmdmodule.cpp:64: warning: no matching class member found for gmx::RestraintForceProvider::RestraintForceProvider(std::shared_ptr< gmx::IRestraintPotential > restraint, const std::vector< int > &sites) Possible candidates: 'gmx::RestraintForceProvider::RestraintForceProvider()=delete' at line 212 of file /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/restraintmdmodule_impl.h 'gmx::RestraintForceProvider::RestraintForceProvider(std::shared_ptr< gmx::IRestraintPotential > restraint, const std::vector< int > &sites)' at line 223 of file /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/restraintmdmodule_impl.h /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/restraintmdmodule.cpp:168: warning: no matching class member found for gmx::RestraintMDModuleImpl::RestraintMDModuleImpl(std::shared_ptr< gmx::IRestraintPotential > restraint, const std::vector< int > &sites) Possible candidates: 'gmx::RestraintMDModuleImpl::RestraintMDModuleImpl()=delete' at line 271 of file /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/restraintmdmodule_impl.h 'gmx::RestraintMDModuleImpl::RestraintMDModuleImpl(std::shared_ptr< gmx::IRestraintPotential > restraint, const std::vector< int > &sites)' at line 278 of file /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/restraintmdmodule_impl.h 'gmx::RestraintMDModuleImpl::RestraintMDModuleImpl(RestraintMDModuleImpl &&) noexcept=default' at line 286 of file /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/restraintmdmodule_impl.h /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/arrayref.h:311: warning: @copybrief or @copydoc target 'arrayRefFromArray' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:82: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:118: warning: @copybrief or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:401: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:178: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:112: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:277: warning: @copybrief or @copydoc target 'CheckpointData::subCheckpointData' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:94: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:99: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/electricfield.cpp:186: warning: @copybrief or @copydoc target 'IForceProvider::calculateForces()' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:120: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:125: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:256: warning: @copybrief or @copydoc target 'CheckpointData::scalar' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/selection/selectionenums.h:82: warning: explicit link request to 'SelectionFlag' could not be resolved /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:340: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/selection/selectionenums.h:82: warning: explicit link request to 'SelectionFlag' could not be resolved /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:82: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:118: warning: @copybrief or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:401: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:340: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:112: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:178: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:401: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:112: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:178: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:82: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:118: warning: @copybrief or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:401: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/selection/selectionenums.h:82: warning: explicit link request to 'SelectionFlag' could not be resolved /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:94: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:99: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:120: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:125: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:112: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:178: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:401: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:82: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:118: warning: @copybrief or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:340: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:256: warning: @copybrief or @copydoc target 'CheckpointData::scalar' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:277: warning: @copybrief or @copydoc target 'CheckpointData::subCheckpointData' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/electricfield.cpp:186: warning: @copybrief or @copydoc target 'IForceProvider::calculateForces()' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/electricfield.cpp:186: warning: @copybrief or @copydoc target 'IForceProvider::calculateForces()' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/electricfield.cpp:187: warning: @copydetails or @copydoc target 'IForceProvider::calculateForces()' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:256: warning: @copybrief or @copydoc target 'CheckpointData::scalar' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:257: warning: @copydetails or @copydoc target 'CheckpointData::scalar' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:264: warning: @copybrief or @copydoc target 'CheckpointData::arrayRef' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:264: warning: @copydetails or @copydoc target 'CheckpointData::arrayRef' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:274: warning: @copybrief or @copydoc target 'CheckpointData::tensor' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:274: warning: @copydetails or @copydoc target 'CheckpointData::tensor' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:277: warning: @copybrief or @copydoc target 'CheckpointData::subCheckpointData' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:278: warning: @copydetails or @copydoc target 'CheckpointData::subCheckpointData' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:155: warning: @copydetails or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:164: warning: @copydetails or @copydoc target 'ArrayRef::ArrayRef(U)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:443: warning: @copydetails or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:305: warning: unable to resolve reference to 'SimdIBool' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:340: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:352: warning: unable to resolve reference to 'SimdBool' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:353: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:353: warning: unable to resolve reference to 'SimdIBool' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:354: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:356: warning: unable to resolve reference to 'cvtB2IB' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:356: warning: unable to resolve reference to 'cvtIB2B' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/selection/selectionenums.h:82: warning: explicit link request to 'SelectionFlag' could not be resolved /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/correlationhistory.h:61: warning: unable to resolve reference to 'updateCorrelationGridHistory' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:94: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:95: warning: @copydetails or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:99: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:100: warning: @copydetails or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:120: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:121: warning: @copydetails or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:125: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:126: warning: @copydetails or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:593: warning: argument 'wcycle' from the argument list of gmx::computeSpecialForces has multiple @param documentation sections /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/index.h:123: warning: Illegal command @param found as part of a \p command /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/index.h:120: warning: The following parameter of write_index(const char *outf, gmx::ArrayRef< const IndexGroup > indexGroups, bool duplicate, int numAtoms) is not documented: parameter 'numAtoms' /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/iframeconverter.h:116: warning: invalid argument for command '\iline' /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/matio.h:297: warning: argument 'n_x' of command @param is not found in the argument list of write_xpm(FILE *out, unsigned int flags, const std::string &title, const std::string &legend, const std::string &label_x, const std::string &label_y, gmx::ArrayRef< const real > axis_x, gmx::ArrayRef< const real > axis_y, gmx::basic_mdspan< const real, gmx::dynamicExtents2D > mat, real lo, real hi, t_rgb rlo, t_rgb rhi, int *nlevels) /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/matio.h:297: warning: argument 'n_y' of command @param is not found in the argument list of write_xpm(FILE *out, unsigned int flags, const std::string &title, const std::string &legend, const std::string &label_x, const std::string &label_y, gmx::ArrayRef< const real > axis_x, gmx::ArrayRef< const real > axis_y, gmx::basic_mdspan< const real, gmx::dynamicExtents2D > mat, real lo, real hi, t_rgb rlo, t_rgb rhi, int *nlevels) /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/matio.h:297: warning: argument 'n_x' of command @param is not found in the argument list of write_xpm(FILE *out, unsigned int flags, const std::string &title, const std::string &legend, const std::string &label_x, const std::string &label_y, gmx::ArrayRef< const real > axis_x, gmx::ArrayRef< const real > axis_y, gmx::basic_mdspan< const real, gmx::dynamicExtents2D > mat, real lo, real hi, t_rgb rlo, t_rgb rhi, int *nlevels) /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/matio.h:297: warning: argument 'n_y' of command @param is not found in the argument list of write_xpm(FILE *out, unsigned int flags, const std::string &title, const std::string &legend, const std::string &label_x, const std::string &label_y, gmx::ArrayRef< const real > axis_x, gmx::ArrayRef< const real > axis_y, gmx::basic_mdspan< const real, gmx::dynamicExtents2D > mat, real lo, real hi, t_rgb rlo, t_rgb rhi, int *nlevels) /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.h:153: warning: @copybrief or @copydoc target 'warning_error_and_exit(WarningHandler*,const char *,int,const char *,int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.h:154: warning: @copydetails or @copydoc target 'warning_error_and_exit(WarningHandler*,const char *,int,const char *,int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.h:153: warning: @copybrief or @copydoc target 'warning_error_and_exit(WarningHandler*,const char *,int,const char *,int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.h:154: warning: @copydetails or @copydoc target 'warning_error_and_exit(WarningHandler*,const char *,int,const char *,int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/index.h:123: warning: Illegal command @param found as part of a \p command /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/index.h:120: warning: The following parameter of write_index(const char *outf, gmx::ArrayRef< const IndexGroup > indexGroups, bool duplicate, int numAtoms) is not documented: parameter 'numAtoms' /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/impl_reference/impl_reference_util_double.h:171: warning: @copydetails or @copydoc target 'c_simdBestPairAlignmentFloat' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/impl_reference/impl_reference_util_float.h:151: warning: unable to resolve reference to 'c_simdBestPairAlignmentFloat' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/impl_reference/impl_reference_util_float.h:152: warning: unable to resolve reference to 'c_simdBestPairAlignmentDouble' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/errorcodes.h:111: warning: explicit link request to 'eeUnknownError' could not be resolved /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:112: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:113: warning: @copydetails or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:119: warning: @copydetails or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:178: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:179: warning: @copydetails or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:184: warning: @copydetails or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:189: warning: @copydetails or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:82: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:83: warning: @copydetails or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:100: warning: @copydetails or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:118: warning: @copybrief or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:119: warning: @copydetails or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:144: warning: @copydetails or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:401: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:402: warning: @copydetails or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:419: warning: @copydetails or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/doxygen-xml-timestamp.txt make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 98%] Built target doxygen-xml /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/depend /usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-user.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/CMakeFiles/dep-graphs-dot.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/python3 /build/reproducible-path/gromacs-2025.1/docs/doxygen/graphbuilder.py -S /build/reproducible-path/gromacs-2025.1 -B /build/reproducible-path/gromacs-2025.1/build/documentation -o /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/depgraphs make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/depgraphs cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=user -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... /build/reproducible-path/gromacs-2025.1/docs/doxygen/doxygenxml.py:35: SyntaxWarning: invalid escape sequence '\l' """Doxygen XML output parser. /build/reproducible-path/gromacs-2025.1/docs/doxygen/doxygenxml.py:343: SyntaxWarning: invalid escape sequence '\i' self, "\internal does not cover whole documentation" /build/reproducible-path/gromacs-2025.1/docs/doxygen/doxygenxml.py:350: SyntaxWarning: invalid escape sequence '\l' self, "\libinternal should not be used inside \internal" warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" Scanning source tree... Reading source files... Reading Doxygen XML files... Writing graphs... cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/dep-graphs-dot-timestamp.txt make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 98%] Built target dep-graphs-dot /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/depend /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-full.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-lib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/build /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/depgraphs make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/depgraphs cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=full -P RunDoxygen.cmake cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=lib -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" libpath/shortest.c:324: triangulation failed libpath/shortest.c:324: triangulation failed The following warnings were produced by Doxygen: /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/energyhistory.cpp:48: warning: Conditional section with label 'INTERNAL' does not have a corresponding \endcond command within this file. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel_utils.h:63: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel_utils.h:63: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/helpwritercontext.cpp:247: warning: unbalanced grouping commands /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/testasserts.h:738: warning: unbalanced grouping commands /build/reproducible-path/gromacs-2025.1/src/testutils/testasserts.cpp:186: warning: unbalanced grouping commands /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/int64_to_int.h:57: warning: Member int64_to_int found in multiple @ingroup groups! The member will be put in group module_utility, and not in group group_libraryapi /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/basedefinitions.h:229: warning: documentation for unknown define GMX_IGNORE_RETURN_VALUE found. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:82: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:118: warning: @copybrief or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:401: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:94: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:99: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:120: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:125: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectioncollection.cpp:978: warning: Member swap(SelectionCollection &lhs, SelectionCollection &rhs) noexcept (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:226: warning: Member t_functype (typedef) of file idef.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:473: warning: Member printInteractionParameters(gmx::TextWriter *writer, t_functype ftype, const t_iparams &iparams) (function) of file idef.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:474: warning: Member pr_iparams(FILE *fp, t_functype ftype, const t_iparams &iparams) (function) of file idef.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:475: warning: Member pr_ilist(FILE *fp, int indent, const char *title, const t_functype *functype, const InteractionList &ilist, bool bShowNumbers, bool bShowParameters, const t_iparams *iparams) (function) of file idef.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:483: warning: Member pr_idef(FILE *fp, int indent, const char *title, const t_idef *idef, bool bShowNumbers, bool bShowParameters) (function) of file idef.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:54: warning: Member t_iatom (typedef) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:59: warning: Member rvec4[4] (typedef) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:220: warning: Member IS_RESTRAINT_TYPE(int ifunc) (function) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:239: warning: Member NRFPA(int ftype) (function) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:244: warning: Member NRFPB(int ftype) (function) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:249: warning: Member NRFP(int ftype) (function) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:254: warning: Member NRAL(int ftype) (function) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:275: warning: Member IS_VSITE(int ftype) (function) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:280: warning: Member IS_TABULATED(int ftype) (function) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:67: warning: Member IF_VSITE (variable) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:68: warning: Member IF_CONSTRAINT (variable) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:69: warning: Member IF_CHEMBOND (variable) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:76: warning: Member IF_DIHEDRAL (variable) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:77: warning: Member IF_PAIR (variable) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:78: warning: Member IF_TABULATED (variable) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:233: warning: Member NR_CBTDIHS (variable) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:234: warning: Member NR_FOURDIHS (variable) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:82: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:118: warning: @copybrief or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:401: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:787: warning: Member CompileTimeStringJoin_v (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/iframeconverter.h:109: warning: invalid argument for command '\iline' /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hip_kernel_utils.h:78: warning: Member LAUNCH_BOUNDS_EXACT(WORK_GROUP_SIZE, WAVES_PER_EU) (macro definition) of file hip_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hip_kernel_utils.h:82: warning: Member LAUNCH_BOUNDS_EXACT_SINGLE(WORK_GROUP_SIZE) (macro definition) of file hip_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hip_kernel_utils.h:85: warning: Member GMX_HIP_MAX_BLOCKS_PER_MP (macro definition) of file hip_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hip_kernel_utils.h:86: warning: Member GMX_HIP_MAX_THREADS_PER_MP (macro definition) of file hip_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hip_sycl_kernel_utils.h:82: warning: Member GMX_ALWAYS_INLINE_ATTRIBUTE (macro definition) of file hip_sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hip_sycl_kernel_utils.h:83: warning: Member GMX_FUNC_ATTRIBUTE (macro definition) of file hip_sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hip_sycl_kernel_utils.h:109: warning: Member idx (variable) of file hip_sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/sycl_kernel_utils.h:65: warning: Member SYCL_ASSERT(condition) (macro definition) of file sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/sycl_kernel_utils.h:85: warning: Member compilingForHost() (function) of file sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/sycl_kernel_utils.h:101: warning: Member compilingForSubGroupSize() (function) of file sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/sycl_kernel_utils.h:115: warning: Member skipKernelCompilation() (function) of file sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/sycl_kernel_utils.h:137: warning: Member atomicAddDefault(T &val, const T delta) (function) of file sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/sycl_kernel_utils.h:174: warning: Member atomicFetchAddLocal(T &val, const T delta) (function) of file sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_data_mgmt.cpp:76: warning: Member gpu_min_ci_balanced_factor (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:46: warning: Member def_bonded(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:51: warning: Member def_pair(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:56: warning: Member def_bondedt(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:61: warning: Member def_bondedtz(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:66: warning: Member def_angle(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:71: warning: Member def_dihedral(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:77: warning: Member def_dihedral_tabulated(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:82: warning: Member def_bond(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:87: warning: Member def_bondt(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:92: warning: Member def_bondnb(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:97: warning: Member def_vsite(const char *str, const char *lstr, int nra, int nrpa) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:102: warning: Member def_shk(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:107: warning: Member def_shkcb(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:112: warning: Member def_nb(const char *str, const char *lstr, int nra, int nrpa) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:117: warning: Member def_nofc(const char *str, const char *lstr) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:217: warning: Member gmx_call(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:218: warning: Member gmx_comm(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:219: warning: Member gmx_file(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:220: warning: Member gmx_impl(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:221: warning: Member gmx_incons(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:222: warning: Member gmx_input(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:223: warning: Member gmx_mem(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:224: warning: Member gmx_open(fn) (macro definition) of file fatalerror.h is not documented. :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::initOptions()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::optionsFinished()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::initAnalysis()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::initAfterFirstFrame()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::analyzeFrame()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::analyzeFrame()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::finishAnalysis()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::writeOutput()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::startFrames()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::startFrames()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::analyzeFrame()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::analyzeFrame()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::analyzeFrame()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::finishFrames()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::finishFrames()' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/utility.h:109: warning: explicit link request to 'GMX_IGNORE_RETURN_VALUE' could not be resolved /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:82: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:118: warning: @copybrief or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:401: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:118: warning: @copybrief or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:119: warning: @copydetails or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:100: warning: @copydetails or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:144: warning: @copydetails or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/errorcodes.h:111: warning: explicit link request to 'eeUnknownError' could not be resolved /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/int64_to_int.h:48: warning: Found unknown command '\file' /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:401: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:402: warning: @copydetails or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:419: warning: @copydetails or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:82: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:83: warning: @copydetails or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/constraint_gpu_helpers.h:55: warning: Member AtomsAdjacencyListElement(int indexOfSecondConstrainedAtom, int indexOfConstraint, int signFactor) (function) of struct AtomsAdjacencyListElement is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/dlbtiming.h:215: warning: Member impl_ (variable) of class BalanceRegion is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/commrec.h:68: warning: Member bUse (variable) of struct gmx_nodecomm_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/commrec.h:69: warning: Member comm_intra (variable) of struct gmx_nodecomm_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/commrec.h:70: warning: Member rank_intra (variable) of struct gmx_nodecomm_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/commrec.h:71: warning: Member comm_inter (variable) of struct gmx_nodecomm_t is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:453: warning: Member fudgeQQ (variable) of struct t_idef is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:459: warning: Member iparams_fbposres (variable) of struct t_idef is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:327: warning: Member iatoms (variable) of struct t_ilist is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:328: warning: Member nalloc (variable) of struct t_ilist is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:105: warning: Member nrfpA (variable) of struct t_interaction_function is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:71: warning: Member bham (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:75: warning: Member harmonic (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:79: warning: Member linangle (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:83: warning: Member restraint (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:87: warning: Member cubic (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:91: warning: Member fene (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:95: warning: Member cross_bb (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:99: warning: Member cross_ba (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:103: warning: Member u_b (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:107: warning: Member qangle (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:111: warning: Member polarize (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:115: warning: Member anharm_polarize (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:119: warning: Member wpol (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:123: warning: Member thole (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:127: warning: Member lj (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:131: warning: Member lj14 (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:135: warning: Member ljc14 (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:139: warning: Member ljcnb (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:155: warning: Member constr (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:168: warning: Member morse (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:172: warning: Member posres (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:177: warning: Member fbposres (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:181: warning: Member rbdihs (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:185: warning: Member cbtdihs (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:189: warning: Member vsite (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:194: warning: Member vsiten (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:200: warning: Member disres (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:204: warning: Member dihres (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:209: warning: Member orires (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:215: warning: Member tab (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:219: warning: Member cmap (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:223: warning: Member generic (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/fcdata.h:216: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(t_oriresdata) (function) of struct t_oriresdata is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.h:71: warning: Member WarningHandler(bool allowWarnings, int maxNumberWarnings) (function) of class WarningHandler is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.h:89: warning: Member errorCount() const (function) of class WarningHandler is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.h:91: warning: Member warningCount() const (function) of class WarningHandler is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.h:93: warning: Member noteCount() const (function) of class WarningHandler is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.h:95: warning: Member maxWarningCount() const (function) of class WarningHandler is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_force_sender_gpu_impl.h:76: warning: Member CacheLineAlignedFlag (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md.h:55: warning: Member hid_t (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md.h:57: warning: Member herr_t (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:875: warning: Member mode (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:435: warning: Member GpuPairlistByLocality (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h:130: warning: Member cl_nbparam_params_t (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel_body.h:77: warning: Member FCiFloat3 (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/oclraii.h:131: warning: Member ClCommandQueue (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/oclraii.h:132: warning: Member ClProgram (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/oclraii.h:133: warning: Member ClKernel (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft.h:67: warning: Member FftBackend (enumeration) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md.h:59: warning: Member H5mdFileMode (enumeration) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:76: warning: Member CheckpointDataOperation (enumeration) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/referencetemperaturemanager.h:67: warning: Member ReferenceTemperatureChangeAlgorithm (enumeration) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotoptions.cpp:86: warning: Member NNPotMdpTransformFromString(IKeyValueTreeTransformRules *rules, TransformWithFunctionType transformationFunction, const std::string &optionTag) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/torchmodel.cpp:60: warning: Member recordToString(std::tuple< at::DataPtr, size_t > data) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/gpuhaloexchange_impl_gpu_sycl.cpp:63: warning: Member packSendBufKernel(Float3 *__restrict__ gm_dataPacked, const Float3 *__restrict__ gm_data, const int *__restrict__ gm_map, int mapSize, Float3 coordinateShift) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/gpuhaloexchange_impl_gpu_sycl.cpp:119: warning: Member launchPackSendBufKernel(const DeviceStream &deviceStream, int xSendSize, Args &&... args) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/gpuhaloexchange_impl_gpu_sycl.cpp:134: warning: Member launchUnpackRecvBufKernel(const DeviceStream &deviceStream, int fRecvSize, Args &&... args) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_cufftmp.cpp:102: warning: Member handleCufftError(cufftResult_t status, const char *msg) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_sycl_vkfft.cpp:258: warning: Member launchVkFft(const DeviceBuffer< float > &realGrid, const DeviceBuffer< float > &complexGrid, NativeQueue queue, gmx_fft_direction fftDirection, VkFFTApplication *application, VkFFTLaunchParams *launchParams) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:94: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:99: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:120: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:125: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md_low_level_util.h:63: warning: Member throwUponH5mdError(const bool errorExists, const std::string &message) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/massrepartitioning.cpp:57: warning: Member smallestAtomMass(const gmx_mtop_t &mtop) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_impl_gpu.cpp:67: warning: Member chooseSubGroupSizeForDevice(const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:878: warning: Member bondedKernel(sycl::handler &cgh, const BondedGpuKernelParameters &kernelParams, const DeviceBuffer< t_iatom > gm_iatoms_[numFTypesOnGpu], float *__restrict__ gm_vTot, const t_iparams *__restrict__ gm_forceParams_, const sycl::float4 *__restrict__ gm_xq_, Float3 *__restrict__ gm_f_, Float3 *__restrict__ gm_fShift_) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:1498: warning: Member do_force(FILE *log, const t_commrec *cr, const gmx_multisim_t *ms, const t_inputrec &inputrec, const MDModulesNotifiers &mdModulesNotifiers, Awh *awh, gmx_enfrot *enforcedRotation, ImdSession *imdSession, pull_t *pull_work, int64_t step, t_nrnb *nrnb, gmx_wallcycle *wcycle, const gmx_localtop_t *top, const matrix box, ArrayRefWithPadding< RVec > coordinates, ArrayRef< RVec > velocities, const history_t *hist, ForceBuffersView *force, tensor vir_force, const t_mdatoms *mdatoms, gmx_enerdata_t *enerd, ArrayRef< const real > lambda, t_forcerec *fr, const MdrunScheduleWorkload &runScheduleWork, VirtualSitesHandler *vsite, rvec mu_tot, double t, gmx_edsam *ed, CpuPpLongRangeNonbondeds *longRangeNonbondeds, const DDBalanceRegionHandler &ddBalanceRegionHandler) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/lincs_gpu_internal_sycl.cpp:452: warning: Member launchLincsKernel(const DeviceStream &deviceStream, const int numConstraintsThreads, Args &&... args) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:163: warning: Member sum_forces(ArrayRef< RVec > f, ArrayRef< const RVec > forceToAdd) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:176: warning: Member calc_virial(int start, int homenr, const rvec x[], const ForceWithShiftForces &forceWithShiftForces, tensor vir_part, const matrix box, t_nrnb *nrnb, const t_forcerec *fr, PbcType pbcType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:205: warning: Member pull_potential_wrapper(const t_commrec *cr, const t_inputrec &ir, const matrix box, ArrayRef< const RVec > x, const t_mdatoms *mdatoms, gmx_enerdata_t *enerd, pull_t *pull_work, const real *lambda, double t, gmx_wallcycle *wcycle) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:238: warning: Member pme_receive_force_ener(t_forcerec *fr, const t_commrec *cr, ForceWithVirial *forceWithVirial, gmx_enerdata_t *enerd, bool useGpuPmePpComms, bool receivePmeForceToGpu, gmx_wallcycle *wcycle) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:280: warning: Member print_large_forces(FILE *fp, const t_mdatoms *md, const t_commrec *cr, int64_t step, real forceTolerance, ArrayRef< const RVec > x, ArrayRef< const RVec > f) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:429: warning: Member do_nb_verlet(t_forcerec *fr, const interaction_const_t *ic, gmx_enerdata_t *enerd, const StepWorkload &stepWork, const InteractionLocality ilocality, const int clearF, const int64_t step, t_nrnb *nrnb, gmx_wallcycle *wcycle) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:476: warning: Member clearRVecs(ArrayRef< RVec > v, const bool useOpenmpThreading) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:942: warning: Member launchGpuEndOfStepTasks(nonbonded_verlet_t *nbv, ListedForcesGpu *listedForcesGpu, gmx_pme_t *pmedata, gmx_enerdata_t *enerd, const MdrunScheduleWorkload &runScheduleWork, int64_t step, gmx_wallcycle *wcycle) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:1108: warning: Member reduceAndUpdateMuTot(DipoleData *dipoleData, const t_commrec *cr, const bool haveFreeEnergy, ArrayRef< const real > lambda, rvec muTotal, const DDBalanceRegionHandler &ddBalanceRegionHandler) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:97: warning: Member makeCheckpointArrayRef(T &container) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:117: warning: Member makeCheckpointArrayRefFromArray(T *begin, size_t size) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp:759: warning: Member hasStartVelocityScaling() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp:768: warning: Member hasEndVelocityScaling() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp:775: warning: Member hasPositionScaling() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp:781: warning: Member hasParrinelloRahmanScaling() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp:907: warning: Member getConnection(Propagator< integrationStage > *propagator, const PropagatorTag &propagatorTag) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/pullelement.cpp:125: warning: Member doCheckpointData(CheckpointData< operation > *checkpointData, ArrayRef< double > previousStepCom) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/simulatoralgorithm.h:633: warning: Member getElementPointer(LegacySimulatorData *legacySimulatorData, ModularSimulatorAlgorithmBuilderHelper *builderHelper, StatePropagatorData *statePropagatorData, EnergyData *energyData, FreeEnergyPerturbationData *freeEnergyPerturbationData, GlobalCommunicationHelper *globalCommunicationHelper, ObservablesReducer *observablesReducer, Args &&... args) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:149: warning: Member copy_int_to_nbat_int(const int *a, int na, int na_round, const int *in, int fill, int *innb) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:289: warning: Member copyRVecToNbatXYZReal(int numAtoms, const rvec *x, real *xnb, int a0) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:330: warning: Member set_lj_parameter_data(nbnxn_atomdata_t::Params *params, gmx_bool bSIMD) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:472: warning: Member nbnxn_atomdata_params_init(const MDLogger &mdlog, nbnxn_atomdata_t::Params *params, const NbnxmKernelType kernelType, const std::optional< LJCombinationRule > &ljCombinationRule, const LJCombinationRule pmeLJCombinationRule, ArrayRef< const real > nbfp, const bool addFillerAtomType, const int numEnergyGroups) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:749: warning: Member copy_lj_to_nbat_lj_comb(ArrayRef< const real > ljparam_type, const int *type, int na, real *ljparam_at) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:766: warning: Member nbnxn_atomdata_set_atomtypes(nbnxn_atomdata_t::Params *params, const GridSet &gridSet, ArrayRef< const int > atomTypes) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:793: warning: Member nbnxn_atomdata_set_ljcombparams(nbnxn_atomdata_t::Params *params, const int XFormat, const GridSet &gridSet) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:838: warning: Member nbnxn_atomdata_set_charges(nbnxn_atomdata_t *nbat, const GridSet &gridSet, ArrayRef< const real > charges) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:896: warning: Member nbnxn_atomdata_mask_fep(nbnxn_atomdata_t *nbat, const GridSet &gridSet) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:938: warning: Member nbnxn_atomdata_set_energygroups(const GridSet &gridSet, ArrayRef< const int32_t > atomInfo, EnergyGroupsPerCluster *energyGroupsPerCluster) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:998: warning: Member getGridRange(const GridSet &gridSet, const AtomLocality locality) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:1028: warning: Member copyXToNbatXForGridPart(const Grid &grid, const Range< int > &columnRange, const rvec *coordinates, nbnxn_atomdata_t *nbat) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:1061: warning: Member copyXToNbatXForGridPartIndexed(const Grid &grid, const Range< int > &columnRange, ArrayRef< const int > atomIndices, const rvec *coordinates, nbnxn_atomdata_t *nbat) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:1139: warning: Member nbnxn_atomdata_clear_reals(ArrayRef< real > dest, int i0, int i1) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:1147: warning: Member nbnxn_atomdata_reduce_reals(real *gmx_restrict dest, gmx_bool bDestSet, const real **gmx_restrict src, int nsrc, int i0, int i1) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:1179: warning: Member nbnxn_atomdata_reduce_reals_simd(real gmx_unused *gmx_restrict dest, gmx_bool gmx_unused bDestSet, const gmx_unused real **gmx_restrict src, int gmx_unused nsrc, int gmx_unused i0, int gmx_unused i1) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:1223: warning: Member addNbatFXYZToFPart(const nbnxn_atomdata_output_t &out, const int a0, const int a1, const int *cellIndices, ArrayRef< RVec > forces) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:1363: warning: Member getAtomRange(const AtomLocality locality, const GridSet &gridSet) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/grid.cpp:151: warning: Member getMaxNumCells(const Grid::Geometry &geometry, const int numAtoms, const int numColumns) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gridset.cpp:171: warning: Member getGridOffset(ArrayRef< const Grid > grids, int gridIndex) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel_body.h:1320: warning: Member launchNbnxmKernelHelper(NbnxmGpu *nb, const StepWorkload &stepWork, InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:61: warning: Member launchNbnxmKernelHelper< false, false, false >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:62: warning: Member launchNbnxmKernelHelper< false, false, true >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:63: warning: Member launchNbnxmKernelHelper< false, true, true >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:64: warning: Member launchNbnxmKernelHelper< false, true, false >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:66: warning: Member launchNbnxmKernelHelper< true, false, false >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:67: warning: Member launchNbnxmKernelHelper< true, false, true >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:68: warning: Member launchNbnxmKernelHelper< true, true, true >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:69: warning: Member launchNbnxmKernelHelper< true, true, false >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_body.h:119: warning: Member fetchNbfpC6C12(const float2 *nbfpComb, int type) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_utils.h:85: warning: Member nb_any_internal(int predicate, int widx) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_utils.h:108: warning: Member numberOfKernelBlocksSanityCheck(int numSci, const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_utils.h:125: warning: Member requiredSharedMemorySize() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kerneldispatch.cpp:375: warning: Member accountFlops(t_nrnb *nrnb, const PairlistSet &pairlistSet, const nonbonded_verlet_t &nbv, const interaction_const_t &ic, const gmx::StepWorkload &stepWork) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_prune.cpp:148: warning: Member nbnxmRefPruneKernel< NbnxmKernelType::Cpu4x4_PlainC >(NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, ArrayRef< const RVec > shiftvec, real rlistInner) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_prune.cpp:153: warning: Member nbnxmRefPruneKernel< NbnxmKernelType::Cpu1x1_PlainC >(NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, ArrayRef< const RVec > shiftvec, real rlistInner) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:62: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:74: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:86: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:98: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:110: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:122: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:134: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:146: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:158: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:170: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:182: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:194: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:206: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:218: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:230: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:242: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:254: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:266: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:278: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:290: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:302: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:314: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:326: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:338: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:350: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:362: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:374: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:386: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:398: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:410: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:423: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:435: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:447: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:459: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:471: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:483: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:495: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:507: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:519: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:531: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:543: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:555: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:567: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:579: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:591: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:603: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:615: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:627: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:639: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:651: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:663: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:675: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:687: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:699: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:711: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:723: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:735: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:747: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:759: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:771: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:784: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:796: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:808: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:820: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:832: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:844: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:856: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:868: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:880: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:892: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:904: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:916: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:928: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:940: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:952: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:964: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:976: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:988: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1000: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1012: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1024: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1036: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1048: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1060: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1072: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1084: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1096: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1108: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1120: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1132: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:62: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:74: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:86: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:98: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:110: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:122: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:134: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:146: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:158: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:170: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:182: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:194: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:206: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:218: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:230: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:242: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:254: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:266: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:278: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:290: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:302: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:314: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:326: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:338: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:350: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:362: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:374: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:386: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:398: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:410: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:423: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:435: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:447: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:459: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:471: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:483: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:495: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:507: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:519: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:531: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:543: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:555: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:567: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:579: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:591: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:603: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:615: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:627: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:639: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:651: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:663: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:675: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:687: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:699: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:711: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:723: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:735: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:747: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:759: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:771: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:784: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:796: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:808: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:820: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:832: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:844: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:856: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:868: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:880: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:892: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:904: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:916: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:928: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:940: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:952: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:964: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:976: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:988: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1000: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1012: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1024: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1036: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1048: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1060: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1072: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1084: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1096: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1108: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1120: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1132: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:122: warning: Member isGpuKernelType(const NbnxmKernelType kernelType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_setup.cpp:261: warning: Member nbnxmKernelTypeToName(NbnxmKernelType kernelType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:149: warning: Member isGpuSpecificPairlist(const PairlistType pairlistType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:269: warning: Member sc_gpuPairlistHasSplitJCluster(const PairlistType pairlistType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_buffer_ops.cpp:65: warning: Member nbnxn_gpu_x_to_nbat_x(const Grid &grid, NbnxmGpu *nb, DeviceBuffer< RVec > d_x, GpuEventSynchronizer *xReadyOnDevice, const AtomLocality locality, int gridId, int numColumnsMax, bool mustInsertNonLocalDependency) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:95: warning: Member init_ewald_coulomb_force_table(const EwaldCorrectionTables &tables, NBParamGpu *nbp, const DeviceContext &deviceContext, const DeviceStream &deviceStream) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:114: warning: Member useTabulatedEwaldByDefault(const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:148: warning: Member nbnxn_gpu_pick_ewald_kernel_type(const interaction_const_t &ic, const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:198: warning: Member set_cutoff_parameters(NBParamGpu *nbp, const interaction_const_t &ic, const PairlistParams &listParams) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:248: warning: Member init_timings(gmx_wallclock_gpu_nbnxn_t *t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:297: warning: Member nbnxmGpuPickVdwKernelType(const interaction_const_t &ic, LJCombinationRule ljCombinationRule) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:351: warning: Member nbnxmGpuPickElectrostaticsKernelType(const interaction_const_t &ic, const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:437: warning: Member initializeGpuLists(bool localAndNonLocal) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:448: warning: Member gpu_init(const DeviceStreamManager &deviceStreamManager, const interaction_const_t *ic, const PairlistParams &listParams, const nbnxn_atomdata_t *nbat, const bool bLocalAndNonlocal) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:512: warning: Member gpu_pme_loadbal_update_param(nonbonded_verlet_t *nbv, const interaction_const_t &ic) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:530: warning: Member gpu_upload_shiftvec(NbnxmGpu *nb, const nbnxn_atomdata_t *nbatom) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:691: warning: Member gpu_init_atomdata(NbnxmGpu *nb, const nbnxn_atomdata_t *nbat) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:794: warning: Member gpu_clear_outputs(NbnxmGpu *nb, bool computeVirial) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:825: warning: Member gpu_is_kernel_ewald_analytical(const NbnxmGpu *nb) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:831: warning: Member setupGpuShortRangeWorkLow(NbnxmGpu *nb, const ListedForcesGpu *listedForcesGpu, const InteractionLocality iLocality) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:844: warning: Member haveGpuShortRangeWork(const NbnxmGpu *nb, const InteractionLocality interactionLocality) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:984: warning: Member nbnxnInsertNonlocalGpuDependency(NbnxmGpu *nb, const InteractionLocality interactionLocality) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:1079: warning: Member nbnxn_gpu_init_x_to_nbat_x(const GridSet &gridSet, NbnxmGpu *gpu_nbv) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:1261: warning: Member gpuGetNBAtomData(NbnxmGpu *nb) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:1267: warning: Member gpu_get_f(NbnxmGpu *nb) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:90: warning: Member constexpr(doCalcEnergies) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:104: warning: Member c_useSimdGpuClusterPairDistance(const PairlistType layoutType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:121: warning: Member sizeNeededForBufferFlags(const int numAtoms) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:127: warning: Member resizeAndZeroBufferFlags(std::vector< gmx_bitmask_t > *flags, const int numAtoms) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:142: warning: Member listRangeForBoundingBoxToGridCell(real rlist, const GridDimensions &gridDims) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:154: warning: Member listRangeForGridCellToGridCell(real rlist, const GridDimensions &iGridDims, const GridDimensions &jGridDims) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:166: warning: Member get_cell_range(real b0, real b1, const GridDimensions &jGridDims, real d2, real rlist, int *cf, int *cl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:194: warning: Member clusterpairInRangePlainC(const NbnxmPairlistGpuWork &work, const int si, const int csj, const int jCoordStride, const real *x_j, const real rlist2) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:346: warning: Member clusterpairInRange(const NbnxmPairlistGpuWork &work, const int si, const int csj, const int jCoordStride, const real *x_j, const real rlist2) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:414: warning: Member createGpuPairlists(int numLists) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:494: warning: Member print_nblist_statistics(FILE *fp, const NbnxnPairlistCpu &nbl, const GridSet &gridSet, const real rl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:552: warning: Member print_nblist_statistics(FILE *fp, const NbnxnPairlistGpu &nbl, const GridSet &gridSet, const real rl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:633: warning: Member get_exclusion_mask(NbnxnPairlistGpu *nbl, int cjPacked, int warp) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:656: warning: Member setSelfAndNewtonExclusionsGpu(NbnxnPairlistGpu *nbl, const int cjPackedIndex, const int jOffsetInGroup, const int iClusterInCell) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:696: warning: Member makeClusterListSimple(const Grid &jGrid, NbnxnPairlistCpu *nbl, int icluster, int jclusterFirst, int jclusterLast, bool excludeSubDiagonal, const real *gmx_restrict x_j, real rlist2, float rbb2, int *gmx_restrict numDistanceChecks) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:817: warning: Member make_cluster_list_supersub(const Grid &iGrid, const Grid &jGrid, NbnxnPairlistGpu *nbl, const int sci, const int scj, const bool excludeSubDiagonal, const int stride, const real *x, const real rlist2, const float rbb2, int *numDistanceChecks) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:969: warning: Member numContiguousJClusters(const int cjIndexStart, const int cjIndexEnd, const JClusterListType &cjList) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1024: warning: Member findJClusterInJList(int jCluster, const JListRanges &ranges, const JClusterListType &cjList) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1065: warning: Member setExclusionsForIEntry(const GridSet &gridSet, NbnxnPairlistCpu *nbl, bool diagRemoved, int na_cj_2log, const ListOfLists< int > &exclusions) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1135: warning: Member getCoordinate(const nbnxn_atomdata_t &nbat, const int a) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1260: warning: Member make_fep_list(ArrayRef< const int > atomIndices, const nbnxn_atomdata_t *nbat, NbnxnPairlistCpu *nbl, bool bDiagRemoved, const real shx, const real shy, const real shz, const real gmx_unused rlist_fep2, const Grid &iGrid, const Grid &jGrid, t_nblist *nlist) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1438: warning: Member cj_mod_cjPacked(int cj) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1445: warning: Member cj_to_cjPacked(int cj) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1452: warning: Member a_mod_wj(int a) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1459: warning: Member make_fep_list(ArrayRef< const int > atomIndices, const nbnxn_atomdata_t *nbat, NbnxnPairlistGpu *nbl, bool bDiagRemoved, real shx, real shy, real shz, real rlist_fep2, const Grid &iGrid, const Grid &jGrid, t_nblist *nlist) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1606: warning: Member setExclusionsForIEntry(const GridSet &gridSet, NbnxnPairlistGpu *nbl, bool diagRemoved, int gmx_unused na_cj_2log, const ListOfLists< int > &exclusions) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1710: warning: Member addNewIEntry(NbnxnPairlistCpu *nbl, int ci, int shift, int flags) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1724: warning: Member addNewIEntry(NbnxnPairlistGpu *nbl, int sci, int shift, int gmx_unused flags) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1738: warning: Member sort_cj_excl(nbnxn_cj_t *cj, int ncj, NbnxmPairlistCpuWork *work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1770: warning: Member closeIEntry(NbnxnPairlistCpu *nbl, int gmx_unused sp_max_av, bool gmx_unused progBal, float gmx_unused nsp_tot_est, int gmx_unused thread, int gmx_unused nthread) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1815: warning: Member split_sci_entry(NbnxnPairlistGpu *nbl, int nsp_target_av, bool progBal, float nsp_tot_est, int thread, int nthread) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1897: warning: Member closeIEntry(NbnxnPairlistGpu *nbl, int nsp_max_av, bool progBal, float nsp_tot_est, int thread, int nthread) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1927: warning: Member sync_work(NbnxnPairlistCpu gmx_unused *nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1933: warning: Member sync_work(NbnxnPairlistGpu *nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1939: warning: Member clear_pairlist(NbnxnPairlistCpu *nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1952: warning: Member clear_pairlist(NbnxnPairlistGpu *nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1961: warning: Member set_icell_bb_simple(ArrayRef< const BoundingBox > bb, int ci, const RVec &shift, BoundingBox *bb_ci) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1973: warning: Member set_icell_bb(const Grid &iGrid, int ci, const RVec &shift, NbnxmPairlistCpuWork *work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2006: warning: Member set_icell_bb_supersub(ArrayRef< const BoundingBox > bb, int ci, const RVec &shift, BoundingBox *bb_ci) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2016: warning: Member set_icell_bb(const Grid &iGrid, int ci, const RVec &shift, NbnxmPairlistGpuWork *work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2029: warning: Member icellSetXSimple(int ci, const RVec &shift, int stride, const real *x, NbnxmPairlistCpuWork::IClusterData *iClusterData) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2052: warning: Member icell_set_x(int ci, const RVec &shift, int stride, const real *x, const ClusterDistanceKernelType kernelType, NbnxmPairlistCpuWork *work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2085: warning: Member icell_set_x(int ci, const RVec &shift, int stride, const real *x, ClusterDistanceKernelType, NbnxmPairlistGpuWork *work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2129: warning: Member minimum_subgrid_size_xy(const Grid &grid) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2145: warning: Member effective_buffer_1x1_vs_MxN(const Grid &iGrid, const Grid &jGrid) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2171: warning: Member nonlocal_vol2(const gmx::DomdecZones &zones, const rvec ls, real r) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2214: warning: Member get_nsubpair_target(const GridSet &gridSet, const InteractionLocality iloc, const real rlist, const int min_ci_balanced, int *nsubpair_target, float *nsubpair_tot_est) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2313: warning: Member print_nblist_ci_cj(FILE *fp, const NbnxnPairlistCpu &nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2328: warning: Member print_nblist_sci_cj(FILE *fp, const NbnxnPairlistGpu &nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2364: warning: Member combine_nblists(ArrayRef< const NbnxnPairlistGpu > nbls, NbnxnPairlistGpu *nblc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2438: warning: Member balance_fep_lists(ArrayRef< std::unique_ptr< t_nblist > > fepLists, ArrayRef< PairsearchWork > work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2526: warning: Member next_ci(const Grid &grid, int nth, int ci_block, int *ci_x, int *ci_y, int *ci_b, int *ci) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2559: warning: Member boundingbox_only_distance2(const GridDimensions &iGridDims, const GridDimensions &jGridDims, real rlist, bool simple, const PairlistType layoutType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2597: warning: Member get_ci_block_size(const Grid &iGrid, const bool haveMultipleDomains, const int numLists) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2654: warning: Member getBufferFlagShift(int numAtomsPerCluster) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2665: warning: Member makeClusterListWrapper(NbnxnPairlistCpu *nbl, const Grid gmx_unused &iGrid, const int ci, const Grid &jGrid, const int firstCell, const int lastCell, const bool excludeSubDiagonal, const nbnxn_atomdata_t *nbat, const real rlist2, const real rbb2, const ClusterDistanceKernelType kernelType, int *numDistanceChecks) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2704: warning: Member makeClusterListWrapper(NbnxnPairlistGpu *nbl, const Grid &gmx_unused iGrid, const int ci, const Grid &jGrid, const int firstCell, const int lastCell, const bool excludeSubDiagonal, const nbnxn_atomdata_t *nbat, const real rlist2, const real rbb2, ClusterDistanceKernelType gmx_unused kernelType, int *numDistanceChecks) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2724: warning: Member getNumSimpleJClustersInList(const NbnxnPairlistCpu &nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2729: warning: Member getNumSimpleJClustersInList(const gmx_unused NbnxnPairlistGpu &nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2734: warning: Member incrementNumSimpleJClustersInList(NbnxnPairlistCpu *nbl, int ncj_old_j) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2740: warning: Member incrementNumSimpleJClustersInList(NbnxnPairlistGpu gmx_unused *nbl, int gmx_unused ncj_old_j) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2744: warning: Member checkListSizeConsistency(const NbnxnPairlistCpu &nbl, const bool haveFreeEnergy) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2752: warning: Member checkListSizeConsistency(const NbnxnPairlistGpu gmx_unused &nbl, bool gmx_unused haveFreeEnergy) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2758: warning: Member setBufferFlags(const NbnxnPairlistCpu &nbl, const int ncj_old_j, const int gridj_flag_shift, gmx_bitmask_t *gridj_flag, const int th) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2775: warning: Member setBufferFlags(const NbnxnPairlistGpu gmx_unused &nbl, int gmx_unused ncj_old_j, int gmx_unused gridj_flag_shift, gmx_bitmask_t gmx_unused *gridj_flag, int gmx_unused th) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2786: warning: Member nbnxn_make_pairlist_part(const GridSet &gridSet, const Grid &iGrid, const Grid &jGrid, PairsearchWork *work, const nbnxn_atomdata_t *nbat, const ListOfLists< int > &exclusions, real rlist, const PairlistType pairlistType, int ci_block, bool bFBufferFlag, int nsubpair_max, bool progBal, float nsubpair_tot_est, int th, int nth, T *nbl, t_nblist *nbl_fep) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3304: warning: Member reduce_buffer_flags(ArrayRef< PairsearchWork > searchWork, int nsrc, ArrayRef< gmx_bitmask_t > dest) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3318: warning: Member print_reduction_cost(ArrayRef< const gmx_bitmask_t > flags, int nout) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3372: warning: Member copySelectedListRange(const nbnxn_ci_t *gmx_restrict srcCi, const NbnxnPairlistCpu *gmx_restrict src, NbnxnPairlistCpu *gmx_restrict dest, gmx_bitmask_t *flag, int iFlagShift, int jFlagShift, int t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3408: warning: Member countClusterpairs(ArrayRef< const NbnxnPairlistCpu > pairlists) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3430: warning: Member rebalanceSimpleLists(ArrayRef< const NbnxnPairlistCpu > srcSet, ArrayRef< NbnxnPairlistCpu > destSet, ArrayRef< PairsearchWork > searchWork) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3505: warning: Member checkRebalanceSimpleLists(ArrayRef< const NbnxnPairlistCpu > lists) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3539: warning: Member sort_sci(NbnxnPairlistGpu *nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3594: warning: Member getIZoneRange(const GridSet::DomainSetup &domainSetup, const InteractionLocality locality) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3614: warning: Member getJZoneRange(const gmx::DomdecZones *ddZones, const InteractionLocality locality, const int iZone) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3636: warning: Member getGridList(ArrayRef< const Grid > grids, const Range< int > &ddZoneRange) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:73: warning: Member sc_iClusterSizeSimd() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:82: warning: Member sc_jClusterSizeSimd() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:252: warning: Member setICellCoordinatesSimd4xM(int gmx_unused ci, const RVec gmx_unused &shift, int gmx_unused stride, const real gmx_unused *x, NbnxmPairlistCpuWork gmx_unused *work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:265: warning: Member setICellCoordinatesSimd2xMM(int gmx_unused ci, const RVec gmx_unused &shift, int gmx_unused stride, const real gmx_unused *x, NbnxmPairlistCpuWork gmx_unused *work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:504: warning: Member makeClusterListSimd4xM(const Grid gmx_unused &jGrid, NbnxnPairlistCpu gmx_unused *nbl, int gmx_unused icluster, int gmx_unused firstCell, int gmx_unused lastCell, bool gmx_unused excludeSubDiagonal, const real gmx_unused *gmx_restrict x_j, real gmx_unused rlist2, float gmx_unused rbb2, int gmx_unused *gmx_restrict numDistanceChecks) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:523: warning: Member makeClusterListSimd2xMM(const Grid gmx_unused &jGrid, NbnxnPairlistCpu gmx_unused *nbl, int gmx_unused icluster, int gmx_unused firstCell, int gmx_unused lastCell, bool gmx_unused excludeSubDiagonal, const real gmx_unused *gmx_restrict x_j, real gmx_unused rlist2, float gmx_unused rbb2, int gmx_unused *gmx_restrict numDistanceChecks) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl.cpp:256: warning: Member launchSciSortOnGpu(GpuPairlist *plist, const int maxWorkGroupSize, const DeviceStream &deviceStream) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl.cpp:228: warning: Member launchPrefixSumKernel(sycl::queue &q, GpuPairlistSorting *sorting) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl.cpp:241: warning: Member launchBucketSortKernel(sycl::queue &q, GpuPairlist *plist) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel.cpp:53: warning: Member getNbnxmSubGroupSize(const DeviceInformation &deviceInfo, PairlistType layoutType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel.cpp:104: warning: Member launchNbnxmKernel(NbnxmGpu *nb, const gmx::StepWorkload &stepWork, const InteractionLocality iloc, bool doPrune) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel_utils.h:58: warning: Member sc_superClInteractionMask(const PairlistType layoutType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/compiler.cpp:2598: warning: Member compileSelection(SelectionCollection *coll) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectioncollection.cpp:978: warning: Member swap(SelectionCollection &lhs, SelectionCollection &rhs) noexcept (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp:175: warning: Member decideWhetherToUseGpusForPmeFft(const TaskTarget pmeFftTarget) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp:182: warning: Member canUseGpusForPme(const bool useGpuForNonbonded, const TaskTarget pmeTarget, const TaskTarget pmeFftTarget, const t_inputrec &inputrec, std::string *errorMessage) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/template_mp.h:87: warning: Member dispatchTemplatedFunction(Function &&f) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/stringutil.cpp:132: warning: Member formatString(gmx_fmtstr const char *fmt,...) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:401: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:82: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:118: warning: @copybrief or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinput.h:120: warning: Member globalSimulationState(const SimulationInput &) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinput.h:121: warning: Member applyGlobalInputRecord(const SimulationInput &, t_inputrec *) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinput.h:122: warning: Member applyGlobalTopology(const SimulationInput &, gmx_mtop_t *) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/vec.h:625: warning: Member norm2(T *v) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarsoptions.cpp:87: warning: Member colvarsConfig (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:161: warning: Member c_disableAlternatingWait (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/nosehooverchains.cpp:67: warning: Member nhcUsageNames (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gpu_types_common.h:88: warning: Member c_sciSortingItemsPerThread (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gpu_types_common.h:463: warning: Member elecEwald (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gpu_types_common.h:466: warning: Member elecEwaldTab (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gpu_types_common.h:469: warning: Member ljEwald (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_data_mgmt.cpp:76: warning: Member gpu_min_ci_balanced_factor (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_body.h:574: warning: Member nbparam (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_body.h:574: warning: Member plist (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_utils.h:70: warning: Member c_subWarp (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_utils.h:82: warning: Member c_fbufStride (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.cpp:59: warning: Member refPairlistLayoutType (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.cpp:61: warning: Member c_clSize (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_geometry.cpp:49: warning: Member c_nbnxnRlistIncreaseOutsideFactor (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:56: warning: Member epsilon (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:59: warning: Member sigma6 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:60: warning: Member c6 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:61: warning: Member c12 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:63: warning: Member return (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:69: warning: Member repulsionShift (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:70: warning: Member rVdwSwitch (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:73: warning: Member rInv (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:74: warning: Member r2 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:75: warning: Member fInvR (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:76: warning: Member eLJ (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:80: warning: Member dispShiftV3 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:81: warning: Member repuShiftV2 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:82: warning: Member repuShiftV3 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:84: warning: Member r (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:85: warning: Member rSwitch (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:104: warning: Member typeI (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:119: warning: Member c_pbcShiftBackward (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1224: warning: Member max_nrj_fep (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include/gromacs/pbcutil/ishift.h:55: warning: Member c_centralShiftIndex (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include/gromacs/pbcutil/ishift.h:56: warning: Member c_numShiftVectors (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp:126: warning: Member c_gpuBuildSyclWithoutGpuFft (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:83: warning: Member c_angstrom (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:84: warning: Member c_kilo (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:85: warning: Member c_nano (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:86: warning: Member c_pico (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:87: warning: Member c_nm2A (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:88: warning: Member c_cal2Joule (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:89: warning: Member c_electronCharge (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:91: warning: Member c_amu (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:92: warning: Member c_boltzmann (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:93: warning: Member c_avogadro (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:94: warning: Member c_universalGasConstant (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:95: warning: Member c_boltz (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:96: warning: Member c_faraday (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:97: warning: Member c_planck1 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:98: warning: Member c_planck (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:100: warning: Member c_epsilon0Si (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:102: warning: Member c_epsilon0 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:105: warning: Member c_speedOfLight (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:107: warning: Member c_rydberg (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:109: warning: Member c_one4PiEps0 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:114: warning: Member c_barMdunits (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:115: warning: Member c_presfac (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:120: warning: Member c_debye2Enm (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:121: warning: Member c_enm2Debye (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:125: warning: Member c_fieldfac (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:128: warning: Member c_hartree2Kj (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:129: warning: Member c_bohr2Nm (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:130: warning: Member c_hartreeBohr2Md (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:132: warning: Member c_rad2Deg (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:133: warning: Member c_deg2Rad (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:787: warning: Member CompileTimeStringJoin_v (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:64: warning: Member sc_atomInfo_HasPerturbedCharge (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:65: warning: Member sc_atomInfo_Exclusion (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:66: warning: Member sc_atomInfo_Constraint (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:67: warning: Member sc_atomInfo_Settle (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:68: warning: Member sc_atomInfo_BondCommunication (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:69: warning: Member sc_atomInfo_HasVdw (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:70: warning: Member sc_atomInfo_HasCharge (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:71: warning: Member sc_atomInfo_IsFillerParticle (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:53: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:54: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:55: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:56: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:57: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJ_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:58: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:59: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:60: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:61: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:62: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJ_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:63: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:64: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:65: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:66: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:68: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:69: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:70: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:71: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:72: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:73: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:74: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:75: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:76: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:77: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:78: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:79: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:80: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:81: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:82: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:84: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:85: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:86: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:87: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:88: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:89: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:90: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:91: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:92: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:93: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:94: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:95: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:96: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:97: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:98: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:54: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:55: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:56: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:57: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:58: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJ_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:59: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:60: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:61: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:62: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:63: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJ_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:64: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:65: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:66: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:67: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:69: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:70: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:71: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:72: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:73: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:74: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:75: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:76: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:77: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:78: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:79: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:80: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:81: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:82: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:83: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:85: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:86: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:87: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:88: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:89: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:90: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:91: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:92: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:93: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:94: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:95: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:96: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:97: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:98: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:99: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include/gromacs/pbcutil/ishift.h:44: warning: Member c_dBoxY (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include/gromacs/pbcutil/ishift.h:45: warning: Member c_dBoxX (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:593: warning: argument 'wcycle' from the argument list of gmx::computeSpecialForces has multiple @param documentation sections /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/correlationhistory.h:61: warning: unable to resolve reference to 'updateCorrelationGridHistory' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:99: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:100: warning: @copydetails or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:94: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:95: warning: @copydetails or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:125: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:126: warning: @copydetails or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:120: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:121: warning: @copydetails or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainerwithsections.h:107: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainerWithSections) (function) of class gmx::IOptionsContainerWithSections is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainer.h:143: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainer) (function) of class gmx::IOptionsContainer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/booltype.h:72: warning: Member value_ (variable) of struct gmx::BoolType is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:765: warning: Member impl() noexcept (function) of struct gmx::CompileTimeStringJoin is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:781: warning: Member stringArray (variable) of struct gmx::CompileTimeStringJoin is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:783: warning: Member value (variable) of struct gmx::CompileTimeStringJoin is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_coulomb_functions.h:134: warning: Member CoulombCalculator(const interaction_const_t &ic) (function) of class gmx::CoulombCalculator< KernelCoulombType::EwaldAnalytical > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_coulomb_functions.h:145: warning: Member force(const std::array< SimdReal, nR > &rSquaredV, const std::array< SimdReal, nR > gmx_unused &dummyRInvV, const std::array< SimdReal, nR > &rInvExclV, const std::array< SimdBool, nR > &withinCutoffV) (function) of class gmx::CoulombCalculator< KernelCoulombType::EwaldAnalytical > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_coulomb_functions.h:194: warning: Member CoulombCalculator(const interaction_const_t &ic) (function) of class gmx::CoulombCalculator< KernelCoulombType::EwaldTabulated > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_coulomb_functions.h:83: warning: Member CoulombCalculator(const interaction_const_t &ic) (function) of class gmx::CoulombCalculator< KernelCoulombType::RF > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_diagonal_masker.h:106: warning: Member DiagonalMasker(const nbnxn_atomdata_t::SimdMasks &simdMasks) (function) of class gmx::DiagonalMasker< nR, kernelLayout, KernelLayoutClusterRatio::JSizeEqualsISize > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_diagonal_masker.h:132: warning: Member DiagonalMasker(const nbnxn_atomdata_t::SimdMasks &simdMasks) (function) of class gmx::DiagonalMasker< nR, kernelLayout, KernelLayoutClusterRatio::JSizeIsDoubleISize > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_diagonal_masker.h:165: warning: Member DiagonalMasker(const nbnxn_atomdata_t::SimdMasks &simdMasks) (function) of class gmx::DiagonalMasker< nR, kernelLayout, KernelLayoutClusterRatio::JSizeIsHalfISize > is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:334: warning: Member value (variable) of class gmx::EnumClassSuitsEnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:441: warning: Member operator()(const std::string &lhs, const std::string &rhs) const (function) of class gmx::EqualCaseInsensitive is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:256: warning: Member GromacsException(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:257: warning: Member GromacsException(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:258: warning: Member operator=(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:259: warning: Member operator=(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/haloexchange.h:93: warning: Member HaloExchange(PbcType pbcType) (function) of class gmx::HaloExchange is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotmodel.h:76: warning: Member prepareAtomNumbers(std::vector< int > &)=0 (function) of class gmx::INNPotModel is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotmodel.h:77: warning: Member prepareBox(matrix &)=0 (function) of class gmx::INNPotModel is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotmodel.h:78: warning: Member preparePbcType(PbcType &)=0 (function) of class gmx::INNPotModel is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainer.h:143: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainer) (function) of class gmx::IOptionsContainer is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainerwithsections.h:107: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainerWithSections) (function) of class gmx::IOptionsContainerWithSections is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainer.h:143: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainer) (function) of class gmx::IOptionsContainer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:146: warning: Member value (variable) of struct gmx::IsSerializableEnum is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_lennardjones_functions.h:328: warning: Member LennardJonesCalculator(const interaction_const_t &ic) (function) of class gmx::LennardJonesCalculator< calculateEnergies, InteractionModifiers::ForceSwitch > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_lennardjones_functions.h:488: warning: Member LennardJonesCalculator(const interaction_const_t &ic) (function) of class gmx::LennardJonesCalculator< calculateEnergies, InteractionModifiers::PotSwitch > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_lennardjones_functions.h:175: warning: Member LennardJonesCalculator(const interaction_const_t gmx_unused &ic) (function) of class gmx::LennardJonesCalculator< false, InteractionModifiers::PotShift > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_lennardjones_functions.h:205: warning: Member forceSigmaEpsilon(const std::array< SimdReal, inputSize > &rInvV, const std::array< SimdBool, interactSize > &interactV, SimdBool *withinCutoffV, const std::array< SimdReal, nR > &sigmaV, const std::array< SimdReal, nR > &epsilonV, SimdReal sixth, SimdReal twelfth, std::array< SimdReal, nR > &frLJV, std::array< SimdReal, vljvSize > &vLJV) (function) of class gmx::LennardJonesCalculator< false, InteractionModifiers::PotShift > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_lennardjones_functions.h:227: warning: Member LennardJonesCalculator(const interaction_const_t &ic) (function) of class gmx::LennardJonesCalculator< true, InteractionModifiers::PotShift > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_lennardjones_functions.h:266: warning: Member forceSigmaEpsilon(const std::array< SimdReal, inputSize > &rInvV, const std::array< SimdBool, interactSize > &interactV, SimdBool *withinCutoffV, const std::array< SimdReal, nR > &sigmaV, const std::array< SimdReal, nR > &epsilonV, SimdReal sixth, SimdReal twelfth, std::array< SimdReal, nR > &frLJV, std::array< SimdReal, vljvSize > &vLJV) (function) of class gmx::LennardJonesCalculator< true, InteractionModifiers::PotShift > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlistwork.h:62: warning: Member NbnxmPairlistCpuWork(const int iClusterSize) (function) of struct gmx::NbnxmPairlistCpuWork is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlistwork.h:67: warning: Member IClusterData(const int iClusterSize) (function) of struct gmx::NbnxmPairlistCpuWork::IClusterData is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.h:286: warning: Member NbnxnPairlistCpu(int iClusterSize) (function) of struct gmx::NbnxnPairlistCpu is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainerwithsections.h:107: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainerWithSections) (function) of class gmx::IOptionsContainerWithSections is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainer.h:143: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainer) (function) of class gmx::IOptionsContainer is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainerwithsections.h:107: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainerWithSections) (function) of class gmx::IOptionsContainerWithSections is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainer.h:143: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainer) (function) of class gmx::IOptionsContainer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.h:237: warning: Member PackedJClusterList(const PinningPolicy pinningPolicy) (function) of class gmx::PackedJClusterList is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:218: warning: Member allocator_type (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:219: warning: Member size_type (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:220: warning: Member reference (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:221: warning: Member const_reference (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:222: warning: Member storage_type (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:223: warning: Member pointer (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:224: warning: Member const_pointer (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:225: warning: Member iterator (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:226: warning: Member const_iterator (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:227: warning: Member difference_type (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:351: warning: Member data() const noexcept (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:353: warning: Member begin() (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:354: warning: Member end() (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:356: warning: Member cbegin() (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:357: warning: Member cend() (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:359: warning: Member begin() const (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:360: warning: Member end() const (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:362: warning: Member cbegin() const (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:363: warning: Member cend() const (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairsearch.h:216: warning: Member setNonLocalGrid(int gridIndex, int zone, const GridDimensions &gridDimensions, ArrayRef< const std::pair< int, int > > columns, ArrayRef< const int32_t > atomInfo, ArrayRef< const RVec > x, nbnxn_atomdata_t *nbat) (function) of class gmx::PairSearch is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/range.h:75: warning: Member iterator_category (typedef) of struct gmx::Range::iterator is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/range.h:76: warning: Member difference_type (typedef) of struct gmx::Range::iterator is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/range.h:77: warning: Member value_type (typedef) of struct gmx::Range::iterator is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/range.h:78: warning: Member pointer (typedef) of struct gmx::Range::iterator is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/range.h:79: warning: Member reference (typedef) of struct gmx::Range::iterator is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainerwithsections.h:107: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainerWithSections) (function) of class gmx::IOptionsContainerWithSections is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainer.h:143: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainer) (function) of class gmx::IOptionsContainer is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/selection/selectioncollection.h:145: warning: Member SelectionCollection(const SelectionCollection &rhs) (function) of class gmx::SelectionCollection is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/selection/selectioncollection.h:146: warning: Member operator=(SelectionCollection rhs) (function) of class gmx::SelectionCollection is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/selection/selectioncollection.h:147: warning: Member swap(SelectionCollection &rhs) noexcept (function) of class gmx::SelectionCollection is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/torchmodel.h:91: warning: Member prepareAtomNumbers(std::vector< int > &atomTypes) override (function) of class gmx::TorchModel is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/torchmodel.h:92: warning: Member prepareBox(matrix &box) override (function) of class gmx::TorchModel is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/torchmodel.h:93: warning: Member preparePbcType(PbcType &pbcType) override (function) of class gmx::TorchModel is not documented. cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/doxygen-user-timestamp.txt make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target doxygen-user libpath/shortest.c:324: triangulation failed libpath/shortest.c:324: triangulation failed libpath/shortest.c:324: triangulation failed libpath/shortest.c:324: triangulation failed The following warnings were produced by Doxygen: /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/energyhistory.cpp:48: warning: Conditional section with label 'INTERNAL' does not have a corresponding \endcond command within this file. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel_utils.h:63: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel_utils.h:63: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/helpwritercontext.cpp:247: warning: unbalanced grouping commands /build/reproducible-path/gromacs-2025.1/src/testutils/testasserts.cpp:186: warning: unbalanced grouping commands /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/basedefinitions.h:229: warning: documentation for unknown define GMX_IGNORE_RETURN_VALUE found. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:82: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:118: warning: @copybrief or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:401: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:178: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:112: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:94: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:99: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:120: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:125: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:340: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme.h:323: warning: unable to resolve reference to 'pme_gpu_supports_input' for \ref command /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectioncollection.cpp:978: warning: Member swap(SelectionCollection &lhs, SelectionCollection &rhs) noexcept (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:226: warning: Member t_functype (typedef) of file idef.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:473: warning: Member printInteractionParameters(gmx::TextWriter *writer, t_functype ftype, const t_iparams &iparams) (function) of file idef.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:474: warning: Member pr_iparams(FILE *fp, t_functype ftype, const t_iparams &iparams) (function) of file idef.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:475: warning: Member pr_ilist(FILE *fp, int indent, const char *title, const t_functype *functype, const InteractionList &ilist, bool bShowNumbers, bool bShowParameters, const t_iparams *iparams) (function) of file idef.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:483: warning: Member pr_idef(FILE *fp, int indent, const char *title, const t_idef *idef, bool bShowNumbers, bool bShowParameters) (function) of file idef.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:54: warning: Member t_iatom (typedef) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:59: warning: Member rvec4[4] (typedef) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:220: warning: Member IS_RESTRAINT_TYPE(int ifunc) (function) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:239: warning: Member NRFPA(int ftype) (function) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:244: warning: Member NRFPB(int ftype) (function) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:249: warning: Member NRFP(int ftype) (function) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:254: warning: Member NRAL(int ftype) (function) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:275: warning: Member IS_VSITE(int ftype) (function) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:280: warning: Member IS_TABULATED(int ftype) (function) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:67: warning: Member IF_VSITE (variable) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:68: warning: Member IF_CONSTRAINT (variable) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:69: warning: Member IF_CHEMBOND (variable) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:76: warning: Member IF_DIHEDRAL (variable) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:77: warning: Member IF_PAIR (variable) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:78: warning: Member IF_TABULATED (variable) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:233: warning: Member NR_CBTDIHS (variable) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:234: warning: Member NR_FOURDIHS (variable) of file ifunc.h is not documented. warning: Included by graph for 'arrayref.h' not generated, too many nodes (57), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. warning: Included by graph for 'basedefinitions.h' not generated, too many nodes (80), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. warning: Included by graph for 'gmxassert.h' not generated, too many nodes (58), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. warning: Included by graph for 'real.h' not generated, too many nodes (95), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:82: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:118: warning: @copybrief or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:401: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:787: warning: Member CompileTimeStringJoin_v (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/mp11.h:76: warning: Member mp_with_index(std::size_t i, F &&f) (function) of namespace gmx::compat is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:87: warning: Member Ensures(cond) (macro definition) of file pointers.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:194: warning: Member operator!=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() !=rhs.get()) (function) of namespace gmx::compat is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:200: warning: Member operator<(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get()< rhs.get()) (function) of namespace gmx::compat is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:206: warning: Member operator<=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get()<=rhs.get()) (function) of namespace gmx::compat is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:212: warning: Member operator>(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() > rhs.get()) (function) of namespace gmx::compat is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:218: warning: Member operator>=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() >=rhs.get()) (function) of namespace gmx::compat is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/iframeconverter.h:116: warning: invalid argument for command '\iline' /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme.h:323: warning: unable to resolve reference to 'pme_gpu_supports_input' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme.h:228: warning: unable to resolve reference to 'gmx_pme_reinit' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme.h:323: warning: unable to resolve reference to 'pme_gpu_supports_input' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_types_host.h:72: warning: Member PmeGpuHaloExchange (typedef) of file pme_gpu_types_host.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/devicebuffer_hip.h:339: warning: Member asMpiPointer(DeviceBuffer< ValueType > &buffer) (function) of file devicebuffer_hip.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/devicebuffer_ocl.h:384: warning: Member asMpiPointer(DeviceBuffer< ValueType > &) (function) of file devicebuffer_ocl.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/devicebuffer_sycl.h:434: warning: Member asMpiPointer(DeviceBuffer< ValueType > &buffer) (function) of file devicebuffer_sycl.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gmxopencl.h:56: warning: Member CL_USE_DEPRECATED_OPENCL_2_0_APIS (macro definition) of file gmxopencl.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer.h:58: warning: unable to resolve reference to 'GpuEventSynchronizer::markEvent' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer.h:59: warning: unable to resolve reference to 'GpuEventSynchronizer::waitForEvent' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer.h:60: warning: unable to resolve reference to 'GpuEventSynchronizer::enqueueWaitEvent' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer.h:74: warning: unable to resolve reference to 'GpuEventSynchronizer::reset' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer.h:76: warning: unable to resolve reference to 'GpuEventSynchronizer::consume' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer.h:78: warning: unable to resolve reference to 'GpuEventSynchronizer::markEvent' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer.h:81: warning: unable to resolve reference to 'GpuEventSynchronizer::waitForEvent' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer.h:83: warning: unable to resolve reference to 'GpuEventSynchronizer::enqueueWaitEvent' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer.h:88: warning: unable to resolve reference to 'GpuEventSynchronizer::markEvent' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer.h:89: warning: unable to resolve reference to 'GpuEventSynchronizer::enqueueWaitEvent' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer.h:89: warning: unable to resolve reference to 'GpuEventSynchronizer::enqueueWaitEvent' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gputraits.h:67: warning: Member DeviceTexture (typedef) of file gputraits.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gputraits_ocl.h:50: warning: Member DeviceTexture (typedef) of file gputraits_ocl.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hip_kernel_utils.h:78: warning: Member LAUNCH_BOUNDS_EXACT(WORK_GROUP_SIZE, WAVES_PER_EU) (macro definition) of file hip_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hip_kernel_utils.h:82: warning: Member LAUNCH_BOUNDS_EXACT_SINGLE(WORK_GROUP_SIZE) (macro definition) of file hip_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hip_kernel_utils.h:85: warning: Member GMX_HIP_MAX_BLOCKS_PER_MP (macro definition) of file hip_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hip_kernel_utils.h:86: warning: Member GMX_HIP_MAX_THREADS_PER_MP (macro definition) of file hip_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hip_sycl_kernel_utils.h:82: warning: Member GMX_ALWAYS_INLINE_ATTRIBUTE (macro definition) of file hip_sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hip_sycl_kernel_utils.h:83: warning: Member GMX_FUNC_ATTRIBUTE (macro definition) of file hip_sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hip_sycl_kernel_utils.h:109: warning: Member idx (variable) of file hip_sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/oclraii.h:131: warning: Member ClCommandQueue (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/oclraii.h:132: warning: Member ClProgram (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/oclraii.h:133: warning: Member ClKernel (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/sycl_kernel_utils.h:65: warning: Member SYCL_ASSERT(condition) (macro definition) of file sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/sycl_kernel_utils.h:85: warning: Member compilingForHost() (function) of file sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/sycl_kernel_utils.h:101: warning: Member compilingForSubGroupSize() (function) of file sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/sycl_kernel_utils.h:115: warning: Member skipKernelCompilation() (function) of file sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/sycl_kernel_utils.h:137: warning: Member atomicAddDefault(T &val, const T delta) (function) of file sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/sycl_kernel_utils.h:174: warning: Member atomicFetchAddLocal(T &val, const T delta) (function) of file sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/nrjac.h:55: warning: Member jacobi(double **a, int numDimensions, double *eigenvalues, double **eigenvectors, int *numRotations) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/nrjac.h:65: warning: Member jacobi(gmx::ArrayRef< gmx::DVec > a, gmx::ArrayRef< double > eigenvalues, gmx::ArrayRef< gmx::DVec > eigenvectors) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/nrjac.h:67: warning: Member m_inv_gen(const real *m, int n, real *minv) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/nrjac.cpp:59: warning: Member do_rotate(MatrixType a, int i, int j, int k, int l, double tau, double s) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/nrjac.cpp:69: warning: Member jacobi(MatrixType a, const int n, double d[], MatrixType v) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/nrjac.cpp:182: warning: Member jacobi(double **a, const int numDimensions, double *eigenvalues, double **eigenvectors, int *numRotations) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/nrjac.cpp:192: warning: Member jacobi(gmx::ArrayRef< gmx::DVec > a, gmx::ArrayRef< double > eigenvalues, gmx::ArrayRef< gmx::DVec > eigenvectors) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/nrjac.cpp:201: warning: Member m_inv_gen(const real *m, int n, real *minv) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energyoutput.h:87: warning: Member pvEnergyFieldName (variable) of file energyoutput.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energyoutput.h:89: warning: Member enthalpyEnergyFieldName (variable) of file energyoutput.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energyoutput.h:91: warning: Member virialEnergyFieldNames (variable) of file energyoutput.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinput.h:120: warning: Member globalSimulationState(const SimulationInput &) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinput.h:121: warning: Member applyGlobalInputRecord(const SimulationInput &, t_inputrec *) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinput.h:122: warning: Member applyGlobalTopology(const SimulationInput &, gmx_mtop_t *) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:64: warning: Member sc_atomInfo_HasPerturbedCharge (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:65: warning: Member sc_atomInfo_Exclusion (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:66: warning: Member sc_atomInfo_Constraint (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:67: warning: Member sc_atomInfo_Settle (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:68: warning: Member sc_atomInfo_BondCommunication (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:69: warning: Member sc_atomInfo_HasVdw (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:70: warning: Member sc_atomInfo_HasCharge (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:71: warning: Member sc_atomInfo_IsFillerParticle (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:97: warning: Member makeCheckpointArrayRef(T &container) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:117: warning: Member makeCheckpointArrayRefFromArray(T *begin, size_t size) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_data_mgmt.cpp:76: warning: Member gpu_min_ci_balanced_factor (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:122: warning: Member isGpuKernelType(const NbnxmKernelType kernelType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_setup.cpp:261: warning: Member nbnxmKernelTypeToName(NbnxmKernelType kernelType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:149: warning: Member isGpuSpecificPairlist(const PairlistType pairlistType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:269: warning: Member sc_gpuPairlistHasSplitJCluster(const PairlistType pairlistType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:180: warning: Member c_gpuNumClusterPerCellY (variable) of namespace gmx::detail is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:181: warning: Member c_gpuNumClusterPerCellX (variable) of namespace gmx::detail is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include/gromacs/pbcutil/pbc_aiuc_sycl.h:50: warning: Member xyzToShiftIndex(int x, int y, int z) (function) of file pbc_aiuc_sycl.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:642: warning: Member GMX_SIMD_HAVE_4NSIMD_UTIL_FLOAT (macro definition) of file simd.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:653: warning: Member GMX_SIMD4N_FLOAT_WIDTH (macro definition) of file simd.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:688: warning: Member GMX_SIMD_HAVE_4NSIMD_UTIL_DOUBLE (macro definition) of file simd.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:699: warning: Member GMX_SIMD4N_DOUBLE_WIDTH (macro definition) of file simd.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:733: warning: Member GMX_SIMD_HAVE_4NSIMD_UTIL_REAL (macro definition) of file simd.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:742: warning: Member GMX_SIMD4N_REAL_WIDTH (macro definition) of file simd.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:652: warning: Member Simd4NFloat (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:698: warning: Member Simd4NDouble (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:741: warning: Member Simd4NReal (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:512: warning: Member load(const std::enable_if_t< std::is_arithmetic_v< T >, T > *m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:518: warning: Member load(const AlignedArray< internal::SimdTraitsT< T >, N > &m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:536: warning: Member loadU(const std::enable_if_t< std::is_arithmetic_v< T >, T > *m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:542: warning: Member loadU(const AlignedArray< internal::SimdTraitsT< T >, N > &m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:623: warning: Member load(const internal::Simd4TraitsT< T > *m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:628: warning: Member loadU(const internal::Simd4TraitsT< T > *m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:657: warning: Member loadUNDuplicate4(const float *f) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:661: warning: Member load4DuplicateN(const float *f) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:665: warning: Member loadU4NOffset(const float *f, int) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:703: warning: Member loadUNDuplicate4(const double *f) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:707: warning: Member load4DuplicateN(const double *f) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:711: warning: Member loadU4NOffset(const double *f, int) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:340: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:374: warning: Member c_simdBestPairAlignment (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:479: warning: Member SimdTraitsT (typedef) of namespace gmx::internal is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:618: warning: Member Simd4TraitsT (typedef) of namespace gmx::internal is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/forcetable.h:79: warning: Member TableFormat (enumeration) of file forcetable.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include/gromacs/timing/gpu_timing.h:57: warning: Member PmeStage (enumeration) of file gpu_timing.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:46: warning: Member def_bonded(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:51: warning: Member def_pair(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:56: warning: Member def_bondedt(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:61: warning: Member def_bondedtz(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:66: warning: Member def_angle(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:71: warning: Member def_dihedral(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:77: warning: Member def_dihedral_tabulated(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:82: warning: Member def_bond(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:87: warning: Member def_bondt(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:92: warning: Member def_bondnb(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:97: warning: Member def_vsite(const char *str, const char *lstr, int nra, int nrpa) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:102: warning: Member def_shk(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:107: warning: Member def_shkcb(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:112: warning: Member def_nb(const char *str, const char *lstr, int nra, int nrpa) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:117: warning: Member def_nofc(const char *str, const char *lstr) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:212: warning: Member gmx_mtop_atomloop_block_t (typedef) of file mtop_atomloops.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:216: warning: Member gmx_mtop_atomloop_block_init(const gmx_mtop_t &mtop) (function) of file mtop_atomloops.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:231: warning: Member gmx_mtop_atomloop_block_next(gmx_mtop_atomloop_block_t aloop, const t_atom **atom, int *nmol) (function) of file mtop_atomloops.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:217: warning: Member gmx_call(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:218: warning: Member gmx_comm(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:219: warning: Member gmx_file(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:220: warning: Member gmx_impl(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:221: warning: Member gmx_incons(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:222: warning: Member gmx_input(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:223: warning: Member gmx_mem(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:224: warning: Member gmx_open(fn) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:64: warning: Member ivec[3] (typedef) of file iserializer.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:112: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:178: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:200: warning: Member toString(bool t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:204: warning: Member toString(int t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:208: warning: Member toString(int64_t t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:212: warning: Member toString(float t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:216: warning: Member toString(double t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:220: warning: Member toString(unsigned char t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:224: warning: Member toString(std::string t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/template_mp.h:87: warning: Member dispatchTemplatedFunction(Function &&f) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:85: warning: Member EXPECT_EQ(0, reinterpret_cast< std::size_t >(p) &this->mask(a)) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:86: warning: Member deallocate(p, 1000) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:93: warning: Member v(10) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:94: warning: Member EXPECT_EQ(0, reinterpret_cast< std::size_t >(v.data()) &this->mask(v.get_allocator())) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:99: warning: Member for(std::size_t i=1000;i<=10000;i+=1000) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:125: warning: Member v1(1) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:127: warning: Member EXPECT_NE(data, nullptr) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:128: warning: Member v2(std::move(v1)) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:129: warning: Member EXPECT_EQ(data, v2.data()) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:82: warning: Member a (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:83: warning: Member p (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:126: warning: Member data (variable) of namespace gmx::test is not documented. :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::initOptions()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::optionsFinished()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::initAnalysis()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::initAfterFirstFrame()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::analyzeFrame()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::analyzeFrame()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::finishAnalysis()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::writeOutput()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::startFrames()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::startFrames()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::analyzeFrame()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::analyzeFrame()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::analyzeFrame()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::finishFrames()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::finishFrames()' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/impl_reference/impl_reference_util_float.h:151: warning: unable to resolve reference to 'c_simdBestPairAlignmentFloat' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/impl_reference/impl_reference_util_float.h:152: warning: unable to resolve reference to 'c_simdBestPairAlignmentDouble' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/impl_reference/impl_reference_util_double.h:171: warning: @copydetails or @copydoc target 'c_simdBestPairAlignmentFloat' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility.h:109: warning: explicit link request to 'GMX_IGNORE_RETURN_VALUE' could not be resolved /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:200: warning: Member toString(bool t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:204: warning: Member toString(int t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:208: warning: Member toString(int64_t t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:212: warning: Member toString(float t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:216: warning: Member toString(double t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:220: warning: Member toString(unsigned char t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:224: warning: Member toString(std::string t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:112: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:178: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:82: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:118: warning: @copybrief or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:401: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:118: warning: @copybrief or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:119: warning: @copydetails or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:184: warning: @copydetails or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:100: warning: @copydetails or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:144: warning: @copydetails or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:119: warning: @copydetails or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:112: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:113: warning: @copydetails or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/errorcodes.h:111: warning: explicit link request to 'eeUnknownError' could not be resolved /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:178: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:179: warning: @copydetails or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:401: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:402: warning: @copydetails or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:419: warning: @copydetails or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:82: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:83: warning: @copydetails or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:189: warning: @copydetails or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/constraint_gpu_helpers.h:55: warning: Member AtomsAdjacencyListElement(int indexOfSecondConstrainedAtom, int indexOfConstraint, int signFactor) (function) of struct AtomsAdjacencyListElement is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/dlbtiming.h:215: warning: Member impl_ (variable) of class BalanceRegion is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_information.h:184: warning: Member gpuAwareMpiStatus (variable) of struct DeviceInformation is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/commrec.h:68: warning: Member bUse (variable) of struct gmx_nodecomm_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/commrec.h:69: warning: Member comm_intra (variable) of struct gmx_nodecomm_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/commrec.h:70: warning: Member rank_intra (variable) of struct gmx_nodecomm_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/commrec.h:71: warning: Member comm_inter (variable) of struct gmx_nodecomm_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/grompp_impl.h:69: warning: Member aj() const (function) of class InteractionOfType is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/grompp_impl.h:70: warning: Member ak() const (function) of class InteractionOfType is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/grompp_impl.h:71: warning: Member al() const (function) of class InteractionOfType is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/grompp_impl.h:72: warning: Member am() const (function) of class InteractionOfType is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/grompp_impl.h:74: warning: Member c0() const (function) of class InteractionOfType is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/grompp_impl.h:75: warning: Member c1() const (function) of class InteractionOfType is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/grompp_impl.h:76: warning: Member c2() const (function) of class InteractionOfType is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/grompp_impl.h:78: warning: Member interactionTypeName() const (function) of class InteractionOfType is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:453: warning: Member fudgeQQ (variable) of struct t_idef is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:459: warning: Member iparams_fbposres (variable) of struct t_idef is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:327: warning: Member iatoms (variable) of struct t_ilist is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:328: warning: Member nalloc (variable) of struct t_ilist is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:105: warning: Member nrfpA (variable) of struct t_interaction_function is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:71: warning: Member bham (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:75: warning: Member harmonic (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:79: warning: Member linangle (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:83: warning: Member restraint (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:87: warning: Member cubic (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:91: warning: Member fene (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:95: warning: Member cross_bb (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:99: warning: Member cross_ba (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:103: warning: Member u_b (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:107: warning: Member qangle (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:111: warning: Member polarize (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:115: warning: Member anharm_polarize (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:119: warning: Member wpol (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:123: warning: Member thole (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:127: warning: Member lj (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:131: warning: Member lj14 (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:135: warning: Member ljc14 (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:139: warning: Member ljcnb (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:155: warning: Member constr (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:168: warning: Member morse (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:172: warning: Member posres (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:177: warning: Member fbposres (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:181: warning: Member rbdihs (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:185: warning: Member cbtdihs (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:189: warning: Member vsite (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:194: warning: Member vsiten (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:200: warning: Member disres (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:204: warning: Member dihres (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:209: warning: Member orires (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:215: warning: Member tab (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:219: warning: Member cmap (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:223: warning: Member generic (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/fcdata.h:216: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(t_oriresdata) (function) of struct t_oriresdata is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.h:71: warning: Member WarningHandler(bool allowWarnings, int maxNumberWarnings) (function) of class WarningHandler is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.h:89: warning: Member errorCount() const (function) of class WarningHandler is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.h:91: warning: Member warningCount() const (function) of class WarningHandler is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.h:93: warning: Member noteCount() const (function) of class WarningHandler is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.h:95: warning: Member maxWarningCount() const (function) of class WarningHandler is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_force_sender_gpu_impl.h:76: warning: Member CacheLineAlignedFlag (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md.h:55: warning: Member hid_t (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md.h:57: warning: Member herr_t (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:875: warning: Member mode (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:435: warning: Member GpuPairlistByLocality (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h:130: warning: Member cl_nbparam_params_t (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel_body.h:77: warning: Member FCiFloat3 (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/oclraii.h:131: warning: Member ClCommandQueue (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/oclraii.h:132: warning: Member ClProgram (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/oclraii.h:133: warning: Member ClKernel (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft.h:67: warning: Member FftBackend (enumeration) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md.h:59: warning: Member H5mdFileMode (enumeration) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/referencetemperaturemanager.h:67: warning: Member ReferenceTemperatureChangeAlgorithm (enumeration) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotoptions.cpp:86: warning: Member NNPotMdpTransformFromString(IKeyValueTreeTransformRules *rules, TransformWithFunctionType transformationFunction, const std::string &optionTag) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/torchmodel.cpp:60: warning: Member recordToString(std::tuple< at::DataPtr, size_t > data) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/gpuhaloexchange_impl_gpu_sycl.cpp:63: warning: Member packSendBufKernel(Float3 *__restrict__ gm_dataPacked, const Float3 *__restrict__ gm_data, const int *__restrict__ gm_map, int mapSize, Float3 coordinateShift) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/gpuhaloexchange_impl_gpu_sycl.cpp:119: warning: Member launchPackSendBufKernel(const DeviceStream &deviceStream, int xSendSize, Args &&... args) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/gpuhaloexchange_impl_gpu_sycl.cpp:134: warning: Member launchUnpackRecvBufKernel(const DeviceStream &deviceStream, int fRecvSize, Args &&... args) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_cufftmp.cpp:102: warning: Member handleCufftError(cufftResult_t status, const char *msg) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_sycl_vkfft.cpp:258: warning: Member launchVkFft(const DeviceBuffer< float > &realGrid, const DeviceBuffer< float > &complexGrid, NativeQueue queue, gmx_fft_direction fftDirection, VkFFTApplication *application, VkFFTLaunchParams *launchParams) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:94: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:99: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:120: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:125: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md_low_level_util.h:63: warning: Member throwUponH5mdError(const bool errorExists, const std::string &message) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/massrepartitioning.cpp:57: warning: Member smallestAtomMass(const gmx_mtop_t &mtop) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/simd_support.cpp:70: warning: Member simdString(SimdType s) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/simd_support.cpp:199: warning: Member simdCompiled() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_impl_gpu.cpp:67: warning: Member chooseSubGroupSizeForDevice(const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:878: warning: Member bondedKernel(sycl::handler &cgh, const BondedGpuKernelParameters &kernelParams, const DeviceBuffer< t_iatom > gm_iatoms_[numFTypesOnGpu], float *__restrict__ gm_vTot, const t_iparams *__restrict__ gm_forceParams_, const sycl::float4 *__restrict__ gm_xq_, Float3 *__restrict__ gm_f_, Float3 *__restrict__ gm_fShift_) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:1498: warning: Member do_force(FILE *log, const t_commrec *cr, const gmx_multisim_t *ms, const t_inputrec &inputrec, const MDModulesNotifiers &mdModulesNotifiers, Awh *awh, gmx_enfrot *enforcedRotation, ImdSession *imdSession, pull_t *pull_work, int64_t step, t_nrnb *nrnb, gmx_wallcycle *wcycle, const gmx_localtop_t *top, const matrix box, ArrayRefWithPadding< RVec > coordinates, ArrayRef< RVec > velocities, const history_t *hist, ForceBuffersView *force, tensor vir_force, const t_mdatoms *mdatoms, gmx_enerdata_t *enerd, ArrayRef< const real > lambda, t_forcerec *fr, const MdrunScheduleWorkload &runScheduleWork, VirtualSitesHandler *vsite, rvec mu_tot, double t, gmx_edsam *ed, CpuPpLongRangeNonbondeds *longRangeNonbondeds, const DDBalanceRegionHandler &ddBalanceRegionHandler) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/lincs_gpu_internal_sycl.cpp:452: warning: Member launchLincsKernel(const DeviceStream &deviceStream, const int numConstraintsThreads, Args &&... args) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:163: warning: Member sum_forces(ArrayRef< RVec > f, ArrayRef< const RVec > forceToAdd) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:176: warning: Member calc_virial(int start, int homenr, const rvec x[], const ForceWithShiftForces &forceWithShiftForces, tensor vir_part, const matrix box, t_nrnb *nrnb, const t_forcerec *fr, PbcType pbcType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:205: warning: Member pull_potential_wrapper(const t_commrec *cr, const t_inputrec &ir, const matrix box, ArrayRef< const RVec > x, const t_mdatoms *mdatoms, gmx_enerdata_t *enerd, pull_t *pull_work, const real *lambda, double t, gmx_wallcycle *wcycle) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:238: warning: Member pme_receive_force_ener(t_forcerec *fr, const t_commrec *cr, ForceWithVirial *forceWithVirial, gmx_enerdata_t *enerd, bool useGpuPmePpComms, bool receivePmeForceToGpu, gmx_wallcycle *wcycle) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:280: warning: Member print_large_forces(FILE *fp, const t_mdatoms *md, const t_commrec *cr, int64_t step, real forceTolerance, ArrayRef< const RVec > x, ArrayRef< const RVec > f) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:429: warning: Member do_nb_verlet(t_forcerec *fr, const interaction_const_t *ic, gmx_enerdata_t *enerd, const StepWorkload &stepWork, const InteractionLocality ilocality, const int clearF, const int64_t step, t_nrnb *nrnb, gmx_wallcycle *wcycle) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:476: warning: Member clearRVecs(ArrayRef< RVec > v, const bool useOpenmpThreading) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:942: warning: Member launchGpuEndOfStepTasks(nonbonded_verlet_t *nbv, ListedForcesGpu *listedForcesGpu, gmx_pme_t *pmedata, gmx_enerdata_t *enerd, const MdrunScheduleWorkload &runScheduleWork, int64_t step, gmx_wallcycle *wcycle) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:1108: warning: Member reduceAndUpdateMuTot(DipoleData *dipoleData, const t_commrec *cr, const bool haveFreeEnergy, ArrayRef< const real > lambda, rvec muTotal, const DDBalanceRegionHandler &ddBalanceRegionHandler) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:97: warning: Member makeCheckpointArrayRef(T &container) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:117: warning: Member makeCheckpointArrayRefFromArray(T *begin, size_t size) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp:759: warning: Member hasStartVelocityScaling() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp:768: warning: Member hasEndVelocityScaling() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp:775: warning: Member hasPositionScaling() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp:781: warning: Member hasParrinelloRahmanScaling() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp:907: warning: Member getConnection(Propagator< integrationStage > *propagator, const PropagatorTag &propagatorTag) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/pullelement.cpp:125: warning: Member doCheckpointData(CheckpointData< operation > *checkpointData, ArrayRef< double > previousStepCom) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/simulatoralgorithm.h:633: warning: Member getElementPointer(LegacySimulatorData *legacySimulatorData, ModularSimulatorAlgorithmBuilderHelper *builderHelper, StatePropagatorData *statePropagatorData, EnergyData *energyData, FreeEnergyPerturbationData *freeEnergyPerturbationData, GlobalCommunicationHelper *globalCommunicationHelper, ObservablesReducer *observablesReducer, Args &&... args) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:149: warning: Member copy_int_to_nbat_int(const int *a, int na, int na_round, const int *in, int fill, int *innb) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:289: warning: Member copyRVecToNbatXYZReal(int numAtoms, const rvec *x, real *xnb, int a0) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:330: warning: Member set_lj_parameter_data(nbnxn_atomdata_t::Params *params, gmx_bool bSIMD) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:472: warning: Member nbnxn_atomdata_params_init(const MDLogger &mdlog, nbnxn_atomdata_t::Params *params, const NbnxmKernelType kernelType, const std::optional< LJCombinationRule > &ljCombinationRule, const LJCombinationRule pmeLJCombinationRule, ArrayRef< const real > nbfp, const bool addFillerAtomType, const int numEnergyGroups) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:749: warning: Member copy_lj_to_nbat_lj_comb(ArrayRef< const real > ljparam_type, const int *type, int na, real *ljparam_at) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:766: warning: Member nbnxn_atomdata_set_atomtypes(nbnxn_atomdata_t::Params *params, const GridSet &gridSet, ArrayRef< const int > atomTypes) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:793: warning: Member nbnxn_atomdata_set_ljcombparams(nbnxn_atomdata_t::Params *params, const int XFormat, const GridSet &gridSet) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:838: warning: Member nbnxn_atomdata_set_charges(nbnxn_atomdata_t *nbat, const GridSet &gridSet, ArrayRef< const real > charges) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:896: warning: Member nbnxn_atomdata_mask_fep(nbnxn_atomdata_t *nbat, const GridSet &gridSet) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:938: warning: Member nbnxn_atomdata_set_energygroups(const GridSet &gridSet, ArrayRef< const int32_t > atomInfo, EnergyGroupsPerCluster *energyGroupsPerCluster) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:998: warning: Member getGridRange(const GridSet &gridSet, const AtomLocality locality) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:1028: warning: Member copyXToNbatXForGridPart(const Grid &grid, const Range< int > &columnRange, const rvec *coordinates, nbnxn_atomdata_t *nbat) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:1061: warning: Member copyXToNbatXForGridPartIndexed(const Grid &grid, const Range< int > &columnRange, ArrayRef< const int > atomIndices, const rvec *coordinates, nbnxn_atomdata_t *nbat) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:1139: warning: Member nbnxn_atomdata_clear_reals(ArrayRef< real > dest, int i0, int i1) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:1147: warning: Member nbnxn_atomdata_reduce_reals(real *gmx_restrict dest, gmx_bool bDestSet, const real **gmx_restrict src, int nsrc, int i0, int i1) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:1179: warning: Member nbnxn_atomdata_reduce_reals_simd(real gmx_unused *gmx_restrict dest, gmx_bool gmx_unused bDestSet, const gmx_unused real **gmx_restrict src, int gmx_unused nsrc, int gmx_unused i0, int gmx_unused i1) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:1223: warning: Member addNbatFXYZToFPart(const nbnxn_atomdata_output_t &out, const int a0, const int a1, const int *cellIndices, ArrayRef< RVec > forces) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:1363: warning: Member getAtomRange(const AtomLocality locality, const GridSet &gridSet) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/grid.cpp:151: warning: Member getMaxNumCells(const Grid::Geometry &geometry, const int numAtoms, const int numColumns) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gridset.cpp:171: warning: Member getGridOffset(ArrayRef< const Grid > grids, int gridIndex) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel_body.h:1320: warning: Member launchNbnxmKernelHelper(NbnxmGpu *nb, const StepWorkload &stepWork, InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:61: warning: Member launchNbnxmKernelHelper< false, false, false >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:62: warning: Member launchNbnxmKernelHelper< false, false, true >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:63: warning: Member launchNbnxmKernelHelper< false, true, true >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:64: warning: Member launchNbnxmKernelHelper< false, true, false >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:66: warning: Member launchNbnxmKernelHelper< true, false, false >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:67: warning: Member launchNbnxmKernelHelper< true, false, true >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:68: warning: Member launchNbnxmKernelHelper< true, true, true >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:69: warning: Member launchNbnxmKernelHelper< true, true, false >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_body.h:119: warning: Member fetchNbfpC6C12(const float2 *nbfpComb, int type) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_utils.h:85: warning: Member nb_any_internal(int predicate, int widx) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_utils.h:108: warning: Member numberOfKernelBlocksSanityCheck(int numSci, const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_utils.h:125: warning: Member requiredSharedMemorySize() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kerneldispatch.cpp:375: warning: Member accountFlops(t_nrnb *nrnb, const PairlistSet &pairlistSet, const nonbonded_verlet_t &nbv, const interaction_const_t &ic, const gmx::StepWorkload &stepWork) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_prune.cpp:148: warning: Member nbnxmRefPruneKernel< NbnxmKernelType::Cpu4x4_PlainC >(NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, ArrayRef< const RVec > shiftvec, real rlistInner) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_prune.cpp:153: warning: Member nbnxmRefPruneKernel< NbnxmKernelType::Cpu1x1_PlainC >(NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, ArrayRef< const RVec > shiftvec, real rlistInner) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:62: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:74: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:86: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:98: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:110: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:122: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:134: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:146: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:158: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:170: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:182: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:194: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:206: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:218: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:230: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:242: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:254: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:266: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:278: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:290: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:302: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:314: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:326: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:338: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:350: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:362: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:374: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:386: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:398: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:410: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:423: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:435: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:447: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:459: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:471: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:483: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:495: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:507: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:519: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:531: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:543: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:555: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:567: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:579: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:591: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:603: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:615: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:627: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:639: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:651: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:663: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:675: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:687: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:699: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:711: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:723: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:735: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:747: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:759: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:771: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:784: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:796: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:808: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:820: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:832: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:844: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:856: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:868: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:880: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:892: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:904: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:916: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:928: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:940: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:952: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:964: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:976: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:988: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1000: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1012: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1024: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1036: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1048: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1060: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1072: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1084: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1096: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1108: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1120: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1132: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:62: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:74: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:86: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:98: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:110: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:122: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:134: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:146: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:158: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:170: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:182: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:194: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:206: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:218: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:230: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:242: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:254: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:266: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:278: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:290: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:302: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:314: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:326: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:338: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:350: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:362: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:374: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:386: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:398: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:410: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:423: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:435: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:447: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:459: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:471: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:483: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:495: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:507: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:519: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:531: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:543: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:555: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:567: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:579: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:591: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:603: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:615: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:627: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:639: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:651: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:663: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:675: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:687: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:699: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:711: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:723: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:735: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:747: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:759: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:771: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:784: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:796: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:808: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:820: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:832: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:844: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:856: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:868: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:880: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:892: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:904: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:916: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:928: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:940: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:952: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:964: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:976: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:988: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1000: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1012: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1024: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1036: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1048: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1060: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1072: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1084: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1096: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1108: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1120: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1132: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:122: warning: Member isGpuKernelType(const NbnxmKernelType kernelType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_setup.cpp:261: warning: Member nbnxmKernelTypeToName(NbnxmKernelType kernelType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:149: warning: Member isGpuSpecificPairlist(const PairlistType pairlistType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:269: warning: Member sc_gpuPairlistHasSplitJCluster(const PairlistType pairlistType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_buffer_ops.cpp:65: warning: Member nbnxn_gpu_x_to_nbat_x(const Grid &grid, NbnxmGpu *nb, DeviceBuffer< RVec > d_x, GpuEventSynchronizer *xReadyOnDevice, const AtomLocality locality, int gridId, int numColumnsMax, bool mustInsertNonLocalDependency) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:95: warning: Member init_ewald_coulomb_force_table(const EwaldCorrectionTables &tables, NBParamGpu *nbp, const DeviceContext &deviceContext, const DeviceStream &deviceStream) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:114: warning: Member useTabulatedEwaldByDefault(const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:148: warning: Member nbnxn_gpu_pick_ewald_kernel_type(const interaction_const_t &ic, const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:198: warning: Member set_cutoff_parameters(NBParamGpu *nbp, const interaction_const_t &ic, const PairlistParams &listParams) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:248: warning: Member init_timings(gmx_wallclock_gpu_nbnxn_t *t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:297: warning: Member nbnxmGpuPickVdwKernelType(const interaction_const_t &ic, LJCombinationRule ljCombinationRule) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:351: warning: Member nbnxmGpuPickElectrostaticsKernelType(const interaction_const_t &ic, const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:437: warning: Member initializeGpuLists(bool localAndNonLocal) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:448: warning: Member gpu_init(const DeviceStreamManager &deviceStreamManager, const interaction_const_t *ic, const PairlistParams &listParams, const nbnxn_atomdata_t *nbat, const bool bLocalAndNonlocal) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:512: warning: Member gpu_pme_loadbal_update_param(nonbonded_verlet_t *nbv, const interaction_const_t &ic) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:530: warning: Member gpu_upload_shiftvec(NbnxmGpu *nb, const nbnxn_atomdata_t *nbatom) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:691: warning: Member gpu_init_atomdata(NbnxmGpu *nb, const nbnxn_atomdata_t *nbat) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:794: warning: Member gpu_clear_outputs(NbnxmGpu *nb, bool computeVirial) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:825: warning: Member gpu_is_kernel_ewald_analytical(const NbnxmGpu *nb) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:831: warning: Member setupGpuShortRangeWorkLow(NbnxmGpu *nb, const ListedForcesGpu *listedForcesGpu, const InteractionLocality iLocality) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:844: warning: Member haveGpuShortRangeWork(const NbnxmGpu *nb, const InteractionLocality interactionLocality) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:984: warning: Member nbnxnInsertNonlocalGpuDependency(NbnxmGpu *nb, const InteractionLocality interactionLocality) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:1079: warning: Member nbnxn_gpu_init_x_to_nbat_x(const GridSet &gridSet, NbnxmGpu *gpu_nbv) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:1261: warning: Member gpuGetNBAtomData(NbnxmGpu *nb) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:1267: warning: Member gpu_get_f(NbnxmGpu *nb) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:90: warning: Member constexpr(doCalcEnergies) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:104: warning: Member c_useSimdGpuClusterPairDistance(const PairlistType layoutType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:121: warning: Member sizeNeededForBufferFlags(const int numAtoms) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:127: warning: Member resizeAndZeroBufferFlags(std::vector< gmx_bitmask_t > *flags, const int numAtoms) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:142: warning: Member listRangeForBoundingBoxToGridCell(real rlist, const GridDimensions &gridDims) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:154: warning: Member listRangeForGridCellToGridCell(real rlist, const GridDimensions &iGridDims, const GridDimensions &jGridDims) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:166: warning: Member get_cell_range(real b0, real b1, const GridDimensions &jGridDims, real d2, real rlist, int *cf, int *cl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:194: warning: Member clusterpairInRangePlainC(const NbnxmPairlistGpuWork &work, const int si, const int csj, const int jCoordStride, const real *x_j, const real rlist2) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:346: warning: Member clusterpairInRange(const NbnxmPairlistGpuWork &work, const int si, const int csj, const int jCoordStride, const real *x_j, const real rlist2) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:414: warning: Member createGpuPairlists(int numLists) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:494: warning: Member print_nblist_statistics(FILE *fp, const NbnxnPairlistCpu &nbl, const GridSet &gridSet, const real rl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:552: warning: Member print_nblist_statistics(FILE *fp, const NbnxnPairlistGpu &nbl, const GridSet &gridSet, const real rl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:633: warning: Member get_exclusion_mask(NbnxnPairlistGpu *nbl, int cjPacked, int warp) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:656: warning: Member setSelfAndNewtonExclusionsGpu(NbnxnPairlistGpu *nbl, const int cjPackedIndex, const int jOffsetInGroup, const int iClusterInCell) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:696: warning: Member makeClusterListSimple(const Grid &jGrid, NbnxnPairlistCpu *nbl, int icluster, int jclusterFirst, int jclusterLast, bool excludeSubDiagonal, const real *gmx_restrict x_j, real rlist2, float rbb2, int *gmx_restrict numDistanceChecks) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:817: warning: Member make_cluster_list_supersub(const Grid &iGrid, const Grid &jGrid, NbnxnPairlistGpu *nbl, const int sci, const int scj, const bool excludeSubDiagonal, const int stride, const real *x, const real rlist2, const float rbb2, int *numDistanceChecks) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:969: warning: Member numContiguousJClusters(const int cjIndexStart, const int cjIndexEnd, const JClusterListType &cjList) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1024: warning: Member findJClusterInJList(int jCluster, const JListRanges &ranges, const JClusterListType &cjList) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1065: warning: Member setExclusionsForIEntry(const GridSet &gridSet, NbnxnPairlistCpu *nbl, bool diagRemoved, int na_cj_2log, const ListOfLists< int > &exclusions) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1135: warning: Member getCoordinate(const nbnxn_atomdata_t &nbat, const int a) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1260: warning: Member make_fep_list(ArrayRef< const int > atomIndices, const nbnxn_atomdata_t *nbat, NbnxnPairlistCpu *nbl, bool bDiagRemoved, const real shx, const real shy, const real shz, const real gmx_unused rlist_fep2, const Grid &iGrid, const Grid &jGrid, t_nblist *nlist) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1438: warning: Member cj_mod_cjPacked(int cj) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1445: warning: Member cj_to_cjPacked(int cj) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1452: warning: Member a_mod_wj(int a) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1459: warning: Member make_fep_list(ArrayRef< const int > atomIndices, const nbnxn_atomdata_t *nbat, NbnxnPairlistGpu *nbl, bool bDiagRemoved, real shx, real shy, real shz, real rlist_fep2, const Grid &iGrid, const Grid &jGrid, t_nblist *nlist) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1606: warning: Member setExclusionsForIEntry(const GridSet &gridSet, NbnxnPairlistGpu *nbl, bool diagRemoved, int gmx_unused na_cj_2log, const ListOfLists< int > &exclusions) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1710: warning: Member addNewIEntry(NbnxnPairlistCpu *nbl, int ci, int shift, int flags) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1724: warning: Member addNewIEntry(NbnxnPairlistGpu *nbl, int sci, int shift, int gmx_unused flags) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1738: warning: Member sort_cj_excl(nbnxn_cj_t *cj, int ncj, NbnxmPairlistCpuWork *work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1770: warning: Member closeIEntry(NbnxnPairlistCpu *nbl, int gmx_unused sp_max_av, bool gmx_unused progBal, float gmx_unused nsp_tot_est, int gmx_unused thread, int gmx_unused nthread) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1815: warning: Member split_sci_entry(NbnxnPairlistGpu *nbl, int nsp_target_av, bool progBal, float nsp_tot_est, int thread, int nthread) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1897: warning: Member closeIEntry(NbnxnPairlistGpu *nbl, int nsp_max_av, bool progBal, float nsp_tot_est, int thread, int nthread) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1927: warning: Member sync_work(NbnxnPairlistCpu gmx_unused *nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1933: warning: Member sync_work(NbnxnPairlistGpu *nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1939: warning: Member clear_pairlist(NbnxnPairlistCpu *nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1952: warning: Member clear_pairlist(NbnxnPairlistGpu *nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1961: warning: Member set_icell_bb_simple(ArrayRef< const BoundingBox > bb, int ci, const RVec &shift, BoundingBox *bb_ci) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1973: warning: Member set_icell_bb(const Grid &iGrid, int ci, const RVec &shift, NbnxmPairlistCpuWork *work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2006: warning: Member set_icell_bb_supersub(ArrayRef< const BoundingBox > bb, int ci, const RVec &shift, BoundingBox *bb_ci) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2016: warning: Member set_icell_bb(const Grid &iGrid, int ci, const RVec &shift, NbnxmPairlistGpuWork *work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2029: warning: Member icellSetXSimple(int ci, const RVec &shift, int stride, const real *x, NbnxmPairlistCpuWork::IClusterData *iClusterData) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2052: warning: Member icell_set_x(int ci, const RVec &shift, int stride, const real *x, const ClusterDistanceKernelType kernelType, NbnxmPairlistCpuWork *work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2085: warning: Member icell_set_x(int ci, const RVec &shift, int stride, const real *x, ClusterDistanceKernelType, NbnxmPairlistGpuWork *work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2129: warning: Member minimum_subgrid_size_xy(const Grid &grid) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2145: warning: Member effective_buffer_1x1_vs_MxN(const Grid &iGrid, const Grid &jGrid) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2171: warning: Member nonlocal_vol2(const gmx::DomdecZones &zones, const rvec ls, real r) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2214: warning: Member get_nsubpair_target(const GridSet &gridSet, const InteractionLocality iloc, const real rlist, const int min_ci_balanced, int *nsubpair_target, float *nsubpair_tot_est) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2313: warning: Member print_nblist_ci_cj(FILE *fp, const NbnxnPairlistCpu &nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2328: warning: Member print_nblist_sci_cj(FILE *fp, const NbnxnPairlistGpu &nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2364: warning: Member combine_nblists(ArrayRef< const NbnxnPairlistGpu > nbls, NbnxnPairlistGpu *nblc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2438: warning: Member balance_fep_lists(ArrayRef< std::unique_ptr< t_nblist > > fepLists, ArrayRef< PairsearchWork > work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2526: warning: Member next_ci(const Grid &grid, int nth, int ci_block, int *ci_x, int *ci_y, int *ci_b, int *ci) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2559: warning: Member boundingbox_only_distance2(const GridDimensions &iGridDims, const GridDimensions &jGridDims, real rlist, bool simple, const PairlistType layoutType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2597: warning: Member get_ci_block_size(const Grid &iGrid, const bool haveMultipleDomains, const int numLists) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2654: warning: Member getBufferFlagShift(int numAtomsPerCluster) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2665: warning: Member makeClusterListWrapper(NbnxnPairlistCpu *nbl, const Grid gmx_unused &iGrid, const int ci, const Grid &jGrid, const int firstCell, const int lastCell, const bool excludeSubDiagonal, const nbnxn_atomdata_t *nbat, const real rlist2, const real rbb2, const ClusterDistanceKernelType kernelType, int *numDistanceChecks) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2704: warning: Member makeClusterListWrapper(NbnxnPairlistGpu *nbl, const Grid &gmx_unused iGrid, const int ci, const Grid &jGrid, const int firstCell, const int lastCell, const bool excludeSubDiagonal, const nbnxn_atomdata_t *nbat, const real rlist2, const real rbb2, ClusterDistanceKernelType gmx_unused kernelType, int *numDistanceChecks) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2724: warning: Member getNumSimpleJClustersInList(const NbnxnPairlistCpu &nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2729: warning: Member getNumSimpleJClustersInList(const gmx_unused NbnxnPairlistGpu &nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2734: warning: Member incrementNumSimpleJClustersInList(NbnxnPairlistCpu *nbl, int ncj_old_j) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2740: warning: Member incrementNumSimpleJClustersInList(NbnxnPairlistGpu gmx_unused *nbl, int gmx_unused ncj_old_j) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2744: warning: Member checkListSizeConsistency(const NbnxnPairlistCpu &nbl, const bool haveFreeEnergy) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2752: warning: Member checkListSizeConsistency(const NbnxnPairlistGpu gmx_unused &nbl, bool gmx_unused haveFreeEnergy) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2758: warning: Member setBufferFlags(const NbnxnPairlistCpu &nbl, const int ncj_old_j, const int gridj_flag_shift, gmx_bitmask_t *gridj_flag, const int th) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2775: warning: Member setBufferFlags(const NbnxnPairlistGpu gmx_unused &nbl, int gmx_unused ncj_old_j, int gmx_unused gridj_flag_shift, gmx_bitmask_t gmx_unused *gridj_flag, int gmx_unused th) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2786: warning: Member nbnxn_make_pairlist_part(const GridSet &gridSet, const Grid &iGrid, const Grid &jGrid, PairsearchWork *work, const nbnxn_atomdata_t *nbat, const ListOfLists< int > &exclusions, real rlist, const PairlistType pairlistType, int ci_block, bool bFBufferFlag, int nsubpair_max, bool progBal, float nsubpair_tot_est, int th, int nth, T *nbl, t_nblist *nbl_fep) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3304: warning: Member reduce_buffer_flags(ArrayRef< PairsearchWork > searchWork, int nsrc, ArrayRef< gmx_bitmask_t > dest) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3318: warning: Member print_reduction_cost(ArrayRef< const gmx_bitmask_t > flags, int nout) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3372: warning: Member copySelectedListRange(const nbnxn_ci_t *gmx_restrict srcCi, const NbnxnPairlistCpu *gmx_restrict src, NbnxnPairlistCpu *gmx_restrict dest, gmx_bitmask_t *flag, int iFlagShift, int jFlagShift, int t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3408: warning: Member countClusterpairs(ArrayRef< const NbnxnPairlistCpu > pairlists) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3430: warning: Member rebalanceSimpleLists(ArrayRef< const NbnxnPairlistCpu > srcSet, ArrayRef< NbnxnPairlistCpu > destSet, ArrayRef< PairsearchWork > searchWork) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3505: warning: Member checkRebalanceSimpleLists(ArrayRef< const NbnxnPairlistCpu > lists) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3539: warning: Member sort_sci(NbnxnPairlistGpu *nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3594: warning: Member getIZoneRange(const GridSet::DomainSetup &domainSetup, const InteractionLocality locality) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3614: warning: Member getJZoneRange(const gmx::DomdecZones *ddZones, const InteractionLocality locality, const int iZone) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3636: warning: Member getGridList(ArrayRef< const Grid > grids, const Range< int > &ddZoneRange) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:73: warning: Member sc_iClusterSizeSimd() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:82: warning: Member sc_jClusterSizeSimd() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:252: warning: Member setICellCoordinatesSimd4xM(int gmx_unused ci, const RVec gmx_unused &shift, int gmx_unused stride, const real gmx_unused *x, NbnxmPairlistCpuWork gmx_unused *work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:265: warning: Member setICellCoordinatesSimd2xMM(int gmx_unused ci, const RVec gmx_unused &shift, int gmx_unused stride, const real gmx_unused *x, NbnxmPairlistCpuWork gmx_unused *work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:504: warning: Member makeClusterListSimd4xM(const Grid gmx_unused &jGrid, NbnxnPairlistCpu gmx_unused *nbl, int gmx_unused icluster, int gmx_unused firstCell, int gmx_unused lastCell, bool gmx_unused excludeSubDiagonal, const real gmx_unused *gmx_restrict x_j, real gmx_unused rlist2, float gmx_unused rbb2, int gmx_unused *gmx_restrict numDistanceChecks) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:523: warning: Member makeClusterListSimd2xMM(const Grid gmx_unused &jGrid, NbnxnPairlistCpu gmx_unused *nbl, int gmx_unused icluster, int gmx_unused firstCell, int gmx_unused lastCell, bool gmx_unused excludeSubDiagonal, const real gmx_unused *gmx_restrict x_j, real gmx_unused rlist2, float gmx_unused rbb2, int gmx_unused *gmx_restrict numDistanceChecks) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl.cpp:256: warning: Member launchSciSortOnGpu(GpuPairlist *plist, const int maxWorkGroupSize, const DeviceStream &deviceStream) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl.cpp:228: warning: Member launchPrefixSumKernel(sycl::queue &q, GpuPairlistSorting *sorting) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl.cpp:241: warning: Member launchBucketSortKernel(sycl::queue &q, GpuPairlist *plist) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel.cpp:53: warning: Member getNbnxmSubGroupSize(const DeviceInformation &deviceInfo, PairlistType layoutType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel.cpp:104: warning: Member launchNbnxmKernel(NbnxmGpu *nb, const gmx::StepWorkload &stepWork, const InteractionLocality iloc, bool doPrune) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel_utils.h:58: warning: Member sc_superClInteractionMask(const PairlistType layoutType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/compiler.cpp:2598: warning: Member compileSelection(SelectionCollection *coll) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectioncollection.cpp:978: warning: Member swap(SelectionCollection &lhs, SelectionCollection &rhs) noexcept (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp:175: warning: Member decideWhetherToUseGpusForPmeFft(const TaskTarget pmeFftTarget) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp:182: warning: Member canUseGpusForPme(const bool useGpuForNonbonded, const TaskTarget pmeTarget, const TaskTarget pmeFftTarget, const t_inputrec &inputrec, std::string *errorMessage) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:112: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:178: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/template_mp.h:87: warning: Member dispatchTemplatedFunction(Function &&f) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/stringutil.cpp:132: warning: Member formatString(gmx_fmtstr const char *fmt,...) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:401: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:82: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:118: warning: @copybrief or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinput.h:120: warning: Member globalSimulationState(const SimulationInput &) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinput.h:121: warning: Member applyGlobalInputRecord(const SimulationInput &, t_inputrec *) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinput.h:122: warning: Member applyGlobalTopology(const SimulationInput &, gmx_mtop_t *) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:200: warning: Member toString(bool t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:204: warning: Member toString(int t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:208: warning: Member toString(int64_t t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:212: warning: Member toString(float t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:216: warning: Member toString(double t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:220: warning: Member toString(unsigned char t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:224: warning: Member toString(std::string t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/vec.h:625: warning: Member norm2(T *v) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarsoptions.cpp:87: warning: Member colvarsConfig (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:161: warning: Member c_disableAlternatingWait (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/nosehooverchains.cpp:67: warning: Member nhcUsageNames (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gpu_types_common.h:88: warning: Member c_sciSortingItemsPerThread (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gpu_types_common.h:463: warning: Member elecEwald (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gpu_types_common.h:466: warning: Member elecEwaldTab (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gpu_types_common.h:469: warning: Member ljEwald (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_data_mgmt.cpp:76: warning: Member gpu_min_ci_balanced_factor (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_body.h:574: warning: Member nbparam (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_body.h:574: warning: Member plist (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_utils.h:70: warning: Member c_subWarp (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_utils.h:82: warning: Member c_fbufStride (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.cpp:59: warning: Member refPairlistLayoutType (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.cpp:61: warning: Member c_clSize (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_geometry.cpp:49: warning: Member c_nbnxnRlistIncreaseOutsideFactor (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:56: warning: Member epsilon (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:59: warning: Member sigma6 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:60: warning: Member c6 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:61: warning: Member c12 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:63: warning: Member return (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:69: warning: Member repulsionShift (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:70: warning: Member rVdwSwitch (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:73: warning: Member rInv (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:74: warning: Member r2 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:75: warning: Member fInvR (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:76: warning: Member eLJ (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:80: warning: Member dispShiftV3 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:81: warning: Member repuShiftV2 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:82: warning: Member repuShiftV3 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:84: warning: Member r (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:85: warning: Member rSwitch (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:104: warning: Member typeI (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:119: warning: Member c_pbcShiftBackward (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1224: warning: Member max_nrj_fep (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include/gromacs/pbcutil/ishift.h:55: warning: Member c_centralShiftIndex (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include/gromacs/pbcutil/ishift.h:56: warning: Member c_numShiftVectors (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp:126: warning: Member c_gpuBuildSyclWithoutGpuFft (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:83: warning: Member c_angstrom (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:84: warning: Member c_kilo (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:85: warning: Member c_nano (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:86: warning: Member c_pico (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:87: warning: Member c_nm2A (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:88: warning: Member c_cal2Joule (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:89: warning: Member c_electronCharge (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:91: warning: Member c_amu (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:92: warning: Member c_boltzmann (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:93: warning: Member c_avogadro (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:94: warning: Member c_universalGasConstant (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:95: warning: Member c_boltz (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:96: warning: Member c_faraday (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:97: warning: Member c_planck1 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:98: warning: Member c_planck (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:100: warning: Member c_epsilon0Si (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:102: warning: Member c_epsilon0 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:105: warning: Member c_speedOfLight (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:107: warning: Member c_rydberg (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:109: warning: Member c_one4PiEps0 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:114: warning: Member c_barMdunits (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:115: warning: Member c_presfac (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:120: warning: Member c_debye2Enm (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:121: warning: Member c_enm2Debye (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:125: warning: Member c_fieldfac (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:128: warning: Member c_hartree2Kj (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:129: warning: Member c_bohr2Nm (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:130: warning: Member c_hartreeBohr2Md (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:132: warning: Member c_rad2Deg (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:133: warning: Member c_deg2Rad (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:787: warning: Member CompileTimeStringJoin_v (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:64: warning: Member sc_atomInfo_HasPerturbedCharge (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:65: warning: Member sc_atomInfo_Exclusion (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:66: warning: Member sc_atomInfo_Constraint (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:67: warning: Member sc_atomInfo_Settle (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:68: warning: Member sc_atomInfo_BondCommunication (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:69: warning: Member sc_atomInfo_HasVdw (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:70: warning: Member sc_atomInfo_HasCharge (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:71: warning: Member sc_atomInfo_IsFillerParticle (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:53: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:54: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:55: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:56: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:57: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJ_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:58: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:59: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:60: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:61: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:62: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJ_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:63: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:64: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:65: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:66: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:68: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:69: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:70: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:71: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:72: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:73: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:74: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:75: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:76: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:77: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:78: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:79: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:80: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:81: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:82: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:84: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:85: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:86: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:87: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:88: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:89: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:90: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:91: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:92: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:93: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:94: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:95: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:96: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:97: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:98: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:54: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:55: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:56: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:57: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:58: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJ_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:59: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:60: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:61: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:62: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:63: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJ_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:64: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:65: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:66: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:67: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:69: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:70: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:71: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:72: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:73: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:74: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:75: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:76: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:77: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:78: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:79: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:80: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:81: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:82: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:83: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:85: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:86: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:87: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:88: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:89: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:90: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:91: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:92: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:93: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:94: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:95: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:96: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:97: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:98: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:99: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include/gromacs/pbcutil/ishift.h:44: warning: Member c_dBoxY (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include/gromacs/pbcutil/ishift.h:45: warning: Member c_dBoxX (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:340: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:374: warning: Member c_simdBestPairAlignment (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:652: warning: Member Simd4NFloat (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:698: warning: Member Simd4NDouble (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:741: warning: Member Simd4NReal (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:512: warning: Member load(const std::enable_if_t< std::is_arithmetic_v< T >, T > *m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:518: warning: Member load(const AlignedArray< internal::SimdTraitsT< T >, N > &m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:536: warning: Member loadU(const std::enable_if_t< std::is_arithmetic_v< T >, T > *m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:542: warning: Member loadU(const AlignedArray< internal::SimdTraitsT< T >, N > &m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:623: warning: Member load(const internal::Simd4TraitsT< T > *m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:628: warning: Member loadU(const internal::Simd4TraitsT< T > *m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:657: warning: Member loadUNDuplicate4(const float *f) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:661: warning: Member load4DuplicateN(const float *f) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:665: warning: Member loadU4NOffset(const float *f, int) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:703: warning: Member loadUNDuplicate4(const double *f) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:707: warning: Member load4DuplicateN(const double *f) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:711: warning: Member loadU4NOffset(const double *f, int) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:305: warning: unable to resolve reference to 'SimdIBool' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:340: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:352: warning: unable to resolve reference to 'SimdBool' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:353: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:353: warning: unable to resolve reference to 'SimdIBool' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:354: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:356: warning: unable to resolve reference to 'cvtB2IB' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:356: warning: unable to resolve reference to 'cvtIB2B' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:593: warning: argument 'wcycle' from the argument list of gmx::computeSpecialForces has multiple @param documentation sections /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/correlationhistory.h:61: warning: unable to resolve reference to 'updateCorrelationGridHistory' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:99: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:100: warning: @copydetails or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:94: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:95: warning: @copydetails or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:125: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:126: warning: @copydetails or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:120: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:121: warning: @copydetails or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainerwithsections.h:107: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainerWithSections) (function) of class gmx::IOptionsContainerWithSections is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainer.h:143: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainer) (function) of class gmx::IOptionsContainer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/booltype.h:72: warning: Member value_ (variable) of struct gmx::BoolType is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/clfftinitializer.h:96: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(ClfftInitializer) (function) of class gmx::ClfftInitializer is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:765: warning: Member impl() noexcept (function) of struct gmx::CompileTimeStringJoin is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:781: warning: Member stringArray (variable) of struct gmx::CompileTimeStringJoin is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:783: warning: Member value (variable) of struct gmx::CompileTimeStringJoin is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/mdmodulesnotifiers.h:173: warning: Member coordinates_ (variable) of struct gmx::CoordinatesAndBoxPreprocessed is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/mdmodulesnotifiers.h:174: warning: Member box_ (variable) of struct gmx::CoordinatesAndBoxPreprocessed is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/mdmodulesnotifiers.h:175: warning: Member pbc_ (variable) of struct gmx::CoordinatesAndBoxPreprocessed is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_coulomb_functions.h:134: warning: Member CoulombCalculator(const interaction_const_t &ic) (function) of class gmx::CoulombCalculator< KernelCoulombType::EwaldAnalytical > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_coulomb_functions.h:145: warning: Member force(const std::array< SimdReal, nR > &rSquaredV, const std::array< SimdReal, nR > gmx_unused &dummyRInvV, const std::array< SimdReal, nR > &rInvExclV, const std::array< SimdBool, nR > &withinCutoffV) (function) of class gmx::CoulombCalculator< KernelCoulombType::EwaldAnalytical > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_coulomb_functions.h:194: warning: Member CoulombCalculator(const interaction_const_t &ic) (function) of class gmx::CoulombCalculator< KernelCoulombType::EwaldTabulated > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_coulomb_functions.h:83: warning: Member CoulombCalculator(const interaction_const_t &ic) (function) of class gmx::CoulombCalculator< KernelCoulombType::RF > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_diagonal_masker.h:106: warning: Member DiagonalMasker(const nbnxn_atomdata_t::SimdMasks &simdMasks) (function) of class gmx::DiagonalMasker< nR, kernelLayout, KernelLayoutClusterRatio::JSizeEqualsISize > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_diagonal_masker.h:132: warning: Member DiagonalMasker(const nbnxn_atomdata_t::SimdMasks &simdMasks) (function) of class gmx::DiagonalMasker< nR, kernelLayout, KernelLayoutClusterRatio::JSizeIsDoubleISize > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_diagonal_masker.h:165: warning: Member DiagonalMasker(const nbnxn_atomdata_t::SimdMasks &simdMasks) (function) of class gmx::DiagonalMasker< nR, kernelLayout, KernelLayoutClusterRatio::JSizeIsHalfISize > is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:334: warning: Member value (variable) of class gmx::EnumClassSuitsEnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:251: warning: Member const_iterator (typedef) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:252: warning: Member reverse_iterator (typedef) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:253: warning: Member const_reverse_iterator (typedef) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:275: warning: Member const_pointer (typedef) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:230: warning: Member operator[](const std::size_t arrayIndex) const (function) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:236: warning: Member operator[](const EnumType enumIndex) (function) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:241: warning: Member operator[](const EnumType enumIndex) const (function) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:259: warning: Member end() (function) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:260: warning: Member begin() const (function) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:261: warning: Member end() const (function) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:267: warning: Member rend() (function) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:268: warning: Member rbegin() const (function) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:269: warning: Member rend() const (function) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:182: warning: Member end() const (function) of class gmx::EnumerationWrapper is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:441: warning: Member operator()(const std::string &lhs, const std::string &rhs) const (function) of class gmx::EqualCaseInsensitive is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/iforceprovider.h:112: warning: Member homenr_ (variable) of class gmx::ForceProviderInput is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/iforceprovider.h:113: warning: Member chargeA_ (variable) of class gmx::ForceProviderInput is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/iforceprovider.h:114: warning: Member massT_ (variable) of class gmx::ForceProviderInput is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/gpuhaloexchange.h:105: warning: Member GpuHaloExchange(GpuHaloExchange &&source) noexcept (function) of class gmx::GpuHaloExchange is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/gpuhaloexchange.h:106: warning: Member operator=(GpuHaloExchange &&source) noexcept (function) of class gmx::GpuHaloExchange is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:256: warning: Member GromacsException(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:257: warning: Member GromacsException(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:258: warning: Member operator=(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:259: warning: Member operator=(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/haloexchange.h:93: warning: Member HaloExchange(PbcType pbcType) (function) of class gmx::HaloExchange is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotmodel.h:76: warning: Member prepareAtomNumbers(std::vector< int > &)=0 (function) of class gmx::INNPotModel is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotmodel.h:77: warning: Member prepareBox(matrix &)=0 (function) of class gmx::INNPotModel is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotmodel.h:78: warning: Member preparePbcType(PbcType &)=0 (function) of class gmx::INNPotModel is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainer.h:143: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainer) (function) of class gmx::IOptionsContainer is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainerwithsections.h:107: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainerWithSections) (function) of class gmx::IOptionsContainerWithSections is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainer.h:143: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainer) (function) of class gmx::IOptionsContainer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:86: warning: Member doUChar(unsigned char *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:87: warning: Member doChar(char *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:88: warning: Member doUShort(unsigned short *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:89: warning: Member doInt(int *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:90: warning: Member doInt32(int32_t *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:91: warning: Member doInt64(int64_t *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:92: warning: Member doFloat(float *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:93: warning: Member doDouble(double *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:94: warning: Member doReal(real *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:95: warning: Member doIvec(ivec *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:96: warning: Member doRvec(rvec *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:97: warning: Member doString(std::string *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:98: warning: Member doOpaque(char *data, std::size_t size)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:112: warning: Member doCharArray(char *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:119: warning: Member doUCharArray(unsigned char *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:126: warning: Member doUShortArray(unsigned short *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:133: warning: Member doIntArray(int *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:140: warning: Member doInt32Array(int32_t *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:147: warning: Member doInt64Array(int64_t *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:154: warning: Member doFloatArray(float *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:161: warning: Member doDoubleArray(double *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:168: warning: Member doRealArray(real *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:175: warning: Member doIvecArray(ivec *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:182: warning: Member doRvecArray(rvec *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:146: warning: Member value (variable) of struct gmx::IsSerializableEnum is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:155: warning: Member ddrank_opt_choices[static_cast< int >(DdRankOrder::Count)+1] (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:160: warning: Member dddlb_opt_choices[static_cast< int >(DlbOption::Count)+1] (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:165: warning: Member thread_aff_opt_choices[static_cast< int >(ThreadAffinity::Count)+1] (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:170: warning: Member nbpu_opt_choices[5] (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:171: warning: Member pme_opt_choices[5] (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:172: warning: Member pme_fft_opt_choices[5] (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:173: warning: Member bonded_opt_choices[5] (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:174: warning: Member update_opt_choices[5] (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:175: warning: Member devicesSelectedByUser (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:176: warning: Member userGpuTaskAssignment (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:179: warning: Member imdOptions (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:181: warning: Member pa[48] (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_lennardjones_functions.h:328: warning: Member LennardJonesCalculator(const interaction_const_t &ic) (function) of class gmx::LennardJonesCalculator< calculateEnergies, InteractionModifiers::ForceSwitch > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_lennardjones_functions.h:488: warning: Member LennardJonesCalculator(const interaction_const_t &ic) (function) of class gmx::LennardJonesCalculator< calculateEnergies, InteractionModifiers::PotSwitch > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_lennardjones_functions.h:175: warning: Member LennardJonesCalculator(const interaction_const_t gmx_unused &ic) (function) of class gmx::LennardJonesCalculator< false, InteractionModifiers::PotShift > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_lennardjones_functions.h:205: warning: Member forceSigmaEpsilon(const std::array< SimdReal, inputSize > &rInvV, const std::array< SimdBool, interactSize > &interactV, SimdBool *withinCutoffV, const std::array< SimdReal, nR > &sigmaV, const std::array< SimdReal, nR > &epsilonV, SimdReal sixth, SimdReal twelfth, std::array< SimdReal, nR > &frLJV, std::array< SimdReal, vljvSize > &vLJV) (function) of class gmx::LennardJonesCalculator< false, InteractionModifiers::PotShift > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_lennardjones_functions.h:227: warning: Member LennardJonesCalculator(const interaction_const_t &ic) (function) of class gmx::LennardJonesCalculator< true, InteractionModifiers::PotShift > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_lennardjones_functions.h:266: warning: Member forceSigmaEpsilon(const std::array< SimdReal, inputSize > &rInvV, const std::array< SimdBool, interactSize > &interactV, SimdBool *withinCutoffV, const std::array< SimdReal, nR > &sigmaV, const std::array< SimdReal, nR > &epsilonV, SimdReal sixth, SimdReal twelfth, std::array< SimdReal, nR > &frLJV, std::array< SimdReal, vljvSize > &vLJV) (function) of class gmx::LennardJonesCalculator< true, InteractionModifiers::PotShift > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/mdmodulesnotifiers.h:91: warning: Member MDModulesAtomsRedistributedSignal(const matrix box, gmx::ArrayRef< const RVec > x) (function) of struct gmx::MDModulesAtomsRedistributedSignal is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/runner.h:148: warning: Member operator=(Mdrunner &&handle) noexcept (function) of class gmx::Mdrunner is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/runner.h:394: warning: Member operator=(MdrunnerBuilder &&builder) noexcept (function) of class gmx::MdrunnerBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/message_string_collector.h:67: warning: Member MessageStringCollector(MessageStringCollector &&) noexcept (function) of class gmx::MessageStringCollector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/message_string_collector.h:68: warning: Member operator=(MessageStringCollector &&) noexcept (function) of class gmx::MessageStringCollector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlistwork.h:62: warning: Member NbnxmPairlistCpuWork(const int iClusterSize) (function) of struct gmx::NbnxmPairlistCpuWork is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlistwork.h:67: warning: Member IClusterData(const int iClusterSize) (function) of struct gmx::NbnxmPairlistCpuWork::IClusterData is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.h:286: warning: Member NbnxnPairlistCpu(int iClusterSize) (function) of struct gmx::NbnxnPairlistCpu is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm.h:406: warning: Member setupFepThreadedForceBuffer(int numAtomsForce) (function) of struct gmx::nonbonded_verlet_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm.h:417: warning: Member localGrid() const (function) of struct gmx::nonbonded_verlet_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm.h:419: warning: Member setNonLocalGrid(int gridIndex, int ddZone, const GridDimensions &gridDimensions, ArrayRef< const std::pair< int, int > > columns, ArrayRef< const int32_t > atomInfo, ArrayRef< const RVec > x) (function) of struct gmx::nonbonded_verlet_t is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainerwithsections.h:107: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainerWithSections) (function) of class gmx::IOptionsContainerWithSections is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainer.h:143: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainer) (function) of class gmx::IOptionsContainer is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainerwithsections.h:107: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainerWithSections) (function) of class gmx::IOptionsContainerWithSections is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainer.h:143: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainer) (function) of class gmx::IOptionsContainer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.h:237: warning: Member PackedJClusterList(const PinningPolicy pinningPolicy) (function) of class gmx::PackedJClusterList is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:218: warning: Member allocator_type (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:219: warning: Member size_type (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:220: warning: Member reference (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:221: warning: Member const_reference (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:222: warning: Member storage_type (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:223: warning: Member pointer (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:224: warning: Member const_pointer (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:225: warning: Member iterator (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:226: warning: Member const_iterator (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:227: warning: Member difference_type (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:351: warning: Member data() const noexcept (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:353: warning: Member begin() (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:354: warning: Member end() (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:356: warning: Member cbegin() (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:357: warning: Member cend() (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:359: warning: Member begin() const (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:360: warning: Member end() const (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:362: warning: Member cbegin() const (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:363: warning: Member cend() const (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairsearch.h:216: warning: Member setNonLocalGrid(int gridIndex, int zone, const GridDimensions &gridDimensions, ArrayRef< const std::pair< int, int > > columns, ArrayRef< const int32_t > atomInfo, ArrayRef< const RVec > x, nbnxn_atomdata_t *nbat) (function) of class gmx::PairSearch is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_force_sender_gpu.h:112: warning: Member waitForEvents() (function) of class gmx::PmeForceSenderGpu is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/range.h:75: warning: Member iterator_category (typedef) of struct gmx::Range::iterator is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/range.h:76: warning: Member difference_type (typedef) of struct gmx::Range::iterator is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/range.h:77: warning: Member value_type (typedef) of struct gmx::Range::iterator is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/range.h:78: warning: Member pointer (typedef) of struct gmx::Range::iterator is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/range.h:79: warning: Member reference (typedef) of struct gmx::Range::iterator is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainerwithsections.h:107: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainerWithSections) (function) of class gmx::IOptionsContainerWithSections is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainer.h:143: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainer) (function) of class gmx::IOptionsContainer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/manager.h:90: warning: Member operator=(const RestraintManager &)=default (function) of class gmx::RestraintManager is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/manager.h:91: warning: Member RestraintManager(RestraintManager &&) noexcept=default (function) of class gmx::RestraintManager is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/manager.h:92: warning: Member operator=(RestraintManager &&) noexcept=default (function) of class gmx::RestraintManager is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/selection/selectioncollection.h:145: warning: Member SelectionCollection(const SelectionCollection &rhs) (function) of class gmx::SelectionCollection is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/selection/selectioncollection.h:146: warning: Member operator=(SelectionCollection rhs) (function) of class gmx::SelectionCollection is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/selection/selectioncollection.h:147: warning: Member swap(SelectionCollection &rhs) noexcept (function) of class gmx::SelectionCollection is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:356: warning: Member add(MembedHolder &&membedHolder) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:358: warning: Member add(std::unique_ptr< StopHandlerBuilder > stopHandlerBuilder) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:360: warning: Member add(SimulatorStateData &&simulatorStateData) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:365: warning: Member add(SimulatorConfig &&simulatorConfig) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:372: warning: Member add(SimulatorEnv &&simulatorEnv) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:377: warning: Member add(Profiling &&profiling) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:379: warning: Member add(ConstraintsParam &&constraintsParam) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:384: warning: Member add(LegacyInput &&legacyInput) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:389: warning: Member add(ReplicaExchangeParameters &&replicaExchangeParameters) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:391: warning: Member add(InteractiveMD &&interactiveMd) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:396: warning: Member add(SimulatorModules &&simulatorModules) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:401: warning: Member add(CenterOfMassPulling &¢erOfMassPulling) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:406: warning: Member add(IonSwapping &&ionSwapping) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:411: warning: Member add(TopologyData &&topologyData) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:416: warning: Member add(BoxDeformationHandle &&boxDeformation) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/torchmodel.h:91: warning: Member prepareAtomNumbers(std::vector< int > &atomTypes) override (function) of class gmx::TorchModel is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/torchmodel.h:92: warning: Member prepareBox(matrix &box) override (function) of class gmx::TorchModel is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/torchmodel.h:93: warning: Member preparePbcType(PbcType &pbcType) override (function) of class gmx::TorchModel is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/updategroups.h:113: warning: Member useUpdateGroups() const (function) of class gmx::UpdateGroups is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/updategroups.h:114: warning: Member maxUpdateGroupRadius() const (function) of class gmx::UpdateGroups is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/updategroups.h:115: warning: Member updateGroupingPerMoleculeType() const (function) of class gmx::UpdateGroups is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:421: warning: Member empty() const (function) of class gmx::WriteCheckpointDataHolder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/mp11.h:76: warning: Member mp_with_index(std::size_t i, F &&f) (function) of namespace gmx::compat is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:194: warning: Member operator!=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() !=rhs.get()) (function) of namespace gmx::compat is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:200: warning: Member operator<(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get()< rhs.get()) (function) of namespace gmx::compat is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:206: warning: Member operator<=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get()<=rhs.get()) (function) of namespace gmx::compat is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:212: warning: Member operator>(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() > rhs.get()) (function) of namespace gmx::compat is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:218: warning: Member operator>=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() >=rhs.get()) (function) of namespace gmx::compat is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:134: warning: Member not_null(const not_null &other)=default (function) of class gmx::compat::not_null is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:135: warning: Member operator=(const not_null &other)=default (function) of class gmx::compat::not_null is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:146: warning: Member operator T() const (function) of class gmx::compat::not_null is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:147: warning: Member operator->() const (function) of class gmx::compat::not_null is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft_mpi.cpp:72: warning: Member GpuFftTestParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft_mpi.cpp:77: warning: Member GpuFftTestGridParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/gyrate.cpp:71: warning: Member GyrateTestParamsMerge (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/hbond.cpp:71: warning: Member HbondTestParamsMerge (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.h:62: warning: Member SimulationOptionTuple (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.h:70: warning: Member SimulationRunnerMdpSource (enumeration) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/awh_setup.cpp:71: warning: Member awhDimParamSerialized(AwhCoordinateProviderType inputCoordinateProvider, int inputCoordIndex, double inputOrigin, double inputEnd, double inputPeriod, double inputDiffusion) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/awh_setup.cpp:113: warning: Member awhBiasParamSerialized(AwhHistogramGrowthType eawhgrowth, double beta, double inputErrorScaling, ArrayRef< const std::vector< char > > dimensionParameterBuffers, int shareGroup, bool inputUserData, AwhTargetType eTargetType, bool scaleTargetByMetric) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/awh_setup.cpp:170: warning: Member awhParamSerialized(AwhHistogramGrowthType eawhgrowth, AwhPotentialType eawhpotential, double beta, double inputErrorScaling, int64_t inputSeed, ArrayRef< const std::vector< char > > dimensionParameterBuffers, int biasShareGroup, bool inputUserData, AwhTargetType eTargetType, bool scaleTargetByMetric) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp:62: warning: Member plumedKernelAvailable() (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft_mpi.cpp:79: warning: Member getGpuAwareMpiStatusForFftBackend(const FftBackend fftBackend) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/device_availability.cpp:73: warning: Member getRequiredNumberOfDevices() (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/typecasts_runner_hip.cpp:64: warning: Member saveFloat3InRVecFormat(ArrayRef< gmx::RVec > rVecOutput, const float3 *float3Output, int numElements) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:85: warning: Member EXPECT_EQ(0, reinterpret_cast< std::size_t >(p) &this->mask(a)) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:86: warning: Member deallocate(p, 1000) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:93: warning: Member v(10) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:94: warning: Member EXPECT_EQ(0, reinterpret_cast< std::size_t >(v.data()) &this->mask(v.get_allocator())) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:99: warning: Member for(std::size_t i=1000;i<=10000;i+=1000) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:125: warning: Member v1(1) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:127: warning: Member EXPECT_NE(data, nullptr) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:128: warning: Member v2(std::move(v1)) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:129: warning: Member EXPECT_EQ(data, v2.data()) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.cpp:402: warning: Member getNumberOfTestOpenMPThreads() (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.cpp:72: warning: Member runGrompp(SimulationRunner *runner, const std::vector< SimulationOptionTuple > &options) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.cpp:85: warning: Member runMdrun(SimulationRunner *runner, const std::vector< SimulationOptionTuple > &options) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.cpp:98: warning: Member compareEnergies(const std::string &edr1Name, const std::string &edr2Name, const EnergyTermsToCompare &energyTermsToCompare, const MaxNumFrames maxNumFrames) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.cpp:119: warning: Member compareTrajectories(const std::string &trajectory1Name, const std::string &trajectory2Name, const TrajectoryComparison &trajectoryComparison) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmegathertest.cpp:445: warning: Member registerDynamicalPmeGatherTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesolvetest.cpp:435: warning: Member registerDynamicalPmeSolveTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/trajectorycomparison.cpp:417: warning: Member checkTrajectoryAgainstReferenceData(const std::string &trajectoryFilename, const TrajectoryComparison &trajectoryComparison, TestReferenceChecker *checker) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/trajectorycomparison.cpp:425: warning: Member checkTrajectoryAgainstReferenceData(const std::string &trajectoryFilename, const TrajectoryComparison &trajectoryComparison, TestReferenceChecker *checker, MaxNumFrames maxNumFrames) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/friction_metric.cpp:82: warning: Member g_sampleWeightCentral (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/friction_metric.cpp:83: warning: Member g_sampleWeightNeighbor (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/friction_metric.cpp:84: warning: Member g_sampleTimeStep (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/friction_metric.cpp:85: warning: Member g_numPointsPerDim (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft_mpi.cpp:266: warning: Member inputGrids (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft_mpi.cpp:270: warning: Member inputBackends (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:82: warning: Member a (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:83: warning: Member p (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:126: warning: Member data (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:443: warning: @copydetails or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:443: warning: @copydetails or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:443: warning: @copydetails or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:443: warning: @copydetails or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/naming.h:414: warning: Member Formatters (typedef) of class gmx::test::NameOfTestFromTuple is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:443: warning: @copydetails or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:443: warning: @copydetails or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/naming.h:530: warning: Member operator()(const T &t) (function) of struct gmx::test::PrefixFormatter is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/naming.h:529: warning: Member prefix (variable) of struct gmx::test::PrefixFormatter is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/naming.h:464: warning: Member Formatters (typedef) of class gmx::test::RefDataFilenameMaker is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:443: warning: @copydetails or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:443: warning: @copydetails or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:443: warning: @copydetails or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:443: warning: @copydetails or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:443: warning: @copydetails or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:443: warning: @copydetails or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:443: warning: @copydetails or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:443: warning: @copydetails or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/naming.h:195: warning: Member Variant (typedef) of struct gmx::test::detail::FormatterVariant is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/naming.h:211: warning: Member Variant (typedef) of struct gmx::test::detail::FormatterVariant< Enum, typename std::enable_if_t< std::is_enum_v< Enum > > > is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/naming.h:228: warning: Member type (typedef) of struct gmx::test::detail::ParamsToFormatterVariants< std::tuple< Ts... > > is not documented. cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/doxygen-lib-timestamp.txt make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target doxygen-lib The following warnings were produced by Doxygen: /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/energyhistory.cpp:48: warning: Conditional section with label 'INTERNAL' does not have a corresponding \endcond command within this file. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel_utils.h:63: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel_utils.h:63: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/arrayref.h:311: warning: @copybrief or @copydoc target 'arrayRefFromArray' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:82: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:118: warning: @copybrief or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:401: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:178: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:112: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractoptionstorage.h:144: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:94: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:99: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/electricfield.cpp:186: warning: @copybrief or @copydoc target 'IForceProvider::calculateForces()' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:120: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:125: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:340: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/selection/selectionenums.h:82: warning: explicit link request to 'SelectionFlag' could not be resolved warning: Included by graph for 'functions.h' not generated, too many nodes (80), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. warning: Included by graph for 'md_enums.h' not generated, too many nodes (106), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. warning: Included by graph for 'basicoptions.h' not generated, too many nodes (52), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectioncollection.cpp:978: warning: Member swap(SelectionCollection &lhs, SelectionCollection &rhs) noexcept (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/selection/selectionenums.h:82: warning: explicit link request to 'SelectionFlag' could not be resolved warning: Included by graph for 'idef.h' not generated, too many nodes (59), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:226: warning: Member t_functype (typedef) of file idef.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:473: warning: Member printInteractionParameters(gmx::TextWriter *writer, t_functype ftype, const t_iparams &iparams) (function) of file idef.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:474: warning: Member pr_iparams(FILE *fp, t_functype ftype, const t_iparams &iparams) (function) of file idef.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:475: warning: Member pr_ilist(FILE *fp, int indent, const char *title, const t_functype *functype, const InteractionList &ilist, bool bShowNumbers, bool bShowParameters, const t_iparams *iparams) (function) of file idef.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:483: warning: Member pr_idef(FILE *fp, int indent, const char *title, const t_idef *idef, bool bShowNumbers, bool bShowParameters) (function) of file idef.h is not documented. warning: Included by graph for 'ifunc.h' not generated, too many nodes (91), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:54: warning: Member t_iatom (typedef) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:59: warning: Member rvec4[4] (typedef) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:220: warning: Member IS_RESTRAINT_TYPE(int ifunc) (function) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:239: warning: Member NRFPA(int ftype) (function) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:244: warning: Member NRFPB(int ftype) (function) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:249: warning: Member NRFP(int ftype) (function) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:254: warning: Member NRAL(int ftype) (function) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:275: warning: Member IS_VSITE(int ftype) (function) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:280: warning: Member IS_TABULATED(int ftype) (function) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:67: warning: Member IF_VSITE (variable) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:68: warning: Member IF_CONSTRAINT (variable) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:69: warning: Member IF_CHEMBOND (variable) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:76: warning: Member IF_DIHEDRAL (variable) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:77: warning: Member IF_PAIR (variable) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:78: warning: Member IF_TABULATED (variable) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:233: warning: Member NR_CBTDIHS (variable) of file ifunc.h is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:234: warning: Member NR_FOURDIHS (variable) of file ifunc.h is not documented. warning: Included by graph for 'arrayref.h' not generated, too many nodes (371), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. warning: Included by graph for 'basedefinitions.h' not generated, too many nodes (252), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. warning: Included by graph for 'classhelpers.h' not generated, too many nodes (62), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. warning: Included by graph for 'enumerationhelpers.h' not generated, too many nodes (106), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. warning: Included by graph for 'exceptions.h' not generated, too many nodes (270), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. warning: Included by graph for 'gmxassert.h' not generated, too many nodes (321), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. warning: Included by graph for 'real.h' not generated, too many nodes (324), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. warning: Included by graph for 'smalloc.h' not generated, too many nodes (106), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. warning: Included by graph for 'stringutil.h' not generated, too many nodes (230), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:82: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:118: warning: @copybrief or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:401: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:787: warning: Member CompileTimeStringJoin_v (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarproxy_gromacs_version.h:42: warning: Member COLVARPROXY_VERSION (macro definition) of file colvarproxy_gromacs_version.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarsoptions.cpp:87: warning: Member colvarsConfig (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/plumedforceprovider.cpp:55: warning: Member __PLUMED_WRAPPER_FORTRAN (macro definition) of file plumedforceprovider.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/plumedforceprovider.cpp:57: warning: Member __PLUMED_WRAPPER_LINK_RUNTIME (macro definition) of file plumedforceprovider.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/plumedforceprovider.cpp:58: warning: Member __PLUMED_WRAPPER_EXTERN (macro definition) of file plumedforceprovider.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/plumedforceprovider.cpp:60: warning: Member __PLUMED_WRAPPER_CXX (macro definition) of file plumedforceprovider.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/plumedforceprovider.cpp:61: warning: Member __PLUMED_WRAPPER_LIBCXX11 (macro definition) of file plumedforceprovider.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/plumedforceprovider.cpp:62: warning: Member __PLUMED_WRAPPER_LIBCXX17 (macro definition) of file plumedforceprovider.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/plumedforceprovider.cpp:63: warning: Member __PLUMED_WRAPPER_IMPLEMENTATION (macro definition) of file plumedforceprovider.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/plumedforceprovider.cpp:64: warning: Member __PLUMED_HAS_DLOPEN (macro definition) of file plumedforceprovider.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedOptions.cpp:191: warning: Member getTopologyFromSimulationDatabase(gmx_mtop_t *const mtop, const std::string &fileName) (function) of namespace gmx::anonymous_namespace{plumedOptions.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp:45: warning: Member __PLUMED_WRAPPER_FORTRAN (macro definition) of file plumedTestUtils.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp:47: warning: Member __PLUMED_WRAPPER_LINK_RUNTIME (macro definition) of file plumedTestUtils.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp:48: warning: Member __PLUMED_WRAPPER_EXTERN (macro definition) of file plumedTestUtils.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp:50: warning: Member __PLUMED_WRAPPER_CXX (macro definition) of file plumedTestUtils.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp:51: warning: Member __PLUMED_WRAPPER_LIBCXX11 (macro definition) of file plumedTestUtils.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp:52: warning: Member __PLUMED_WRAPPER_LIBCXX17 (macro definition) of file plumedTestUtils.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp:53: warning: Member __PLUMED_WRAPPER_IMPLEMENTATION (macro definition) of file plumedTestUtils.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp:54: warning: Member __PLUMED_HAS_DLOPEN (macro definition) of file plumedTestUtils.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:87: warning: Member Ensures(cond) (macro definition) of file pointers.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:194: warning: Member operator!=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() !=rhs.get()) (function) of namespace gmx::compat is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:200: warning: Member operator<(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get()< rhs.get()) (function) of namespace gmx::compat is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:206: warning: Member operator<=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get()<=rhs.get()) (function) of namespace gmx::compat is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:212: warning: Member operator>(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() > rhs.get()) (function) of namespace gmx::compat is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:218: warning: Member operator>=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() >=rhs.get()) (function) of namespace gmx::compat is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/iframeconverter.h:116: warning: invalid argument for command '\iline' /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/computemultibodycutoffs.cpp:278: warning: Member dd_bonded_cg_distance(const gmx::MDLogger &mdlog, const gmx_mtop_t &mtop, const t_inputrec &inputrec, ArrayRef< const RVec > x, const matrix box, const DDBondedChecking ddBondedChecking, real *r_2b, real *r_mb) (function) of file computemultibodycutoffs.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_network.cpp:144: warning: Member dd_sendrecv2_rvec(const struct gmx_domdec_t gmx_unused *dd, int gmx_unused ddimind, rvec gmx_unused *buf_s_fw, int gmx_unused n_s_fw, rvec gmx_unused *buf_r_fw, int gmx_unused n_r_fw, rvec gmx_unused *buf_s_bw, int gmx_unused n_s_bw, rvec gmx_unused *buf_r_bw, int gmx_unused n_r_bw) (function) of file domdec_network.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_network.cpp:230: warning: Member dd_bcast(const gmx_domdec_t gmx_unused *dd, int gmx_unused nbytes, void gmx_unused *data) (function) of file domdec_network.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_network.cpp:240: warning: Member dd_scatter(const gmx_domdec_t gmx_unused *dd, int gmx_unused nbytes, const void gmx_unused *src, void *dest) (function) of file domdec_network.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_network.cpp:259: warning: Member dd_gather(const gmx_domdec_t gmx_unused *dd, int gmx_unused nbytes, const void gmx_unused *src, void gmx_unused *dest) (function) of file domdec_network.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_network.cpp:278: warning: Member dd_scatterv(const gmx_domdec_t gmx_unused *dd, gmx::ArrayRef< const int > gmx_unused scounts, gmx::ArrayRef< const int > gmx_unused disps, const T *sbuf, int rcount, T *rbuf) (function) of file domdec_network.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_network.cpp:321: warning: Member dd_scatterv(const gmx_domdec_t *dd, gmx::ArrayRef< const int > scounts, gmx::ArrayRef< const int > disps, const int *sbuf, int rcount, int *rbuf) (function) of file domdec_network.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_network.cpp:328: warning: Member dd_scatterv(const gmx_domdec_t *dd, gmx::ArrayRef< const int > scounts, gmx::ArrayRef< const int > disps, const gmx::RVec *sbuf, int rcount, gmx::RVec *rbuf) (function) of file domdec_network.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_network.cpp:336: warning: Member dd_gatherv(const gmx_domdec_t gmx_unused &dd, gmx::ArrayRef< const T > sendBuffer, gmx::ArrayRef< const int > rcounts, gmx::ArrayRef< const int > gmx_unused disps, gmx::ArrayRef< T > receiveBuffer) (function) of file domdec_network.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_network.cpp:383: warning: Member dd_gatherv(const gmx_domdec_t &dd, gmx::ArrayRef< const int > sendBuffer, gmx::ArrayRef< const int > rcounts, gmx::ArrayRef< const int > disps, gmx::ArrayRef< int > receiveBuffer) (function) of file domdec_network.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_network.cpp:389: warning: Member dd_gatherv(const gmx_domdec_t &dd, gmx::ArrayRef< const gmx::RVec > sendBuffer, gmx::ArrayRef< const int > rcounts, gmx::ArrayRef< const int > disps, gmx::ArrayRef< gmx::RVec > receiveBuffer) (function) of file domdec_network.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/gpuhaloexchange_impl_gpu.cpp:70: warning: Member supportedLibMpiBuild (variable) of file gpuhaloexchange_impl_gpu.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/gpuhaloexchange_impl_gpu.cpp:73: warning: Member supportedThreadMpiBuild (variable) of file gpuhaloexchange_impl_gpu.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/gpuhaloexchange_impl_gpu_sycl.cpp:63: warning: Member packSendBufKernel(Float3 *__restrict__ gm_dataPacked, const Float3 *__restrict__ gm_data, const int *__restrict__ gm_map, int mapSize, Float3 coordinateShift) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/gpuhaloexchange_impl_gpu_sycl.cpp:119: warning: Member launchPackSendBufKernel(const DeviceStream &deviceStream, int xSendSize, Args &&... args) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/gpuhaloexchange_impl_gpu_sycl.cpp:134: warning: Member launchUnpackRecvBufKernel(const DeviceStream &deviceStream, int fRecvSize, Args &&... args) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/haloexchangesetup.cpp:157: warning: Member isMissingALink(const ArrayRef< const int > &links, const gmx_ga2la_t &ga2la) (function) of namespace gmx::anonymous_namespace{haloexchangesetup.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/localtopology.cpp:959: warning: Member dd_make_local_top(const gmx_domdec_t &dd, const gmx::DomdecZones &zones, int npbcdim, matrix box, rvec cellsize_min, const ivec npulse, t_forcerec *fr, ArrayRef< const RVec > coordinates, const gmx_mtop_t &mtop, gmx::ArrayRef< const int32_t > atomInfo, gmx_localtop_t *ltop) (function) of file localtopology.cpp is not documented. warning: Include graph for 'partition.cpp' not generated, too many nodes (61), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/reversetopology.cpp:412: warning: Member dd_make_reverse_top(FILE *fplog, gmx_domdec_t *dd, const gmx_mtop_t &mtop, const gmx::VirtualSitesHandler *vsite, const t_inputrec &inputrec, const DDBondedChecking ddBondedChecking) (function) of file reversetopology.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/ewald.cpp:73: warning: Member cvec (typedef) of file ewald.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_force_sender_gpu_impl.h:58: warning: Member hardware_destructive_interference_size (variable) of file pme_force_sender_gpu_impl.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gather_sycl.cpp:702: warning: Member INSTANTIATE_2(order, numGrids, threadsPerAtom, subGroupSize) (macro definition) of file pme_gather_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gather_sycl.cpp:706: warning: Member INSTANTIATE(order, subGroupSize) (macro definition) of file pme_gather_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu.cpp:280: warning: Member pme_gpu_launch_gather(gmx_pme_t *pme, gmx_wallcycle gmx_unused *wcycle, const real lambdaQ, const bool computeVirial) (function) of file pme_gpu.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_calculate_splines_sycl.h:90: warning: Member mode (typedef) of file pme_gpu_calculate_splines_sycl.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_calculate_splines_sycl.h:74: warning: Member assertIsFinite(Float3 gmx_unused arg) (function) of namespace anonymous_namespace{pme_gpu_calculate_splines_sycl.h} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_calculate_splines_sycl.h:82: warning: Member assertIsFinite(T gmx_unused arg) (function) of namespace anonymous_namespace{pme_gpu_calculate_splines_sycl.h} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_grid.h:102: warning: Member convertPmeGridToFftGrid< true >(const PmeGpu *, float *, gmx_parallel_3dfft *, int) (function) of file pme_gpu_grid.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_grid.h:107: warning: Member convertPmeGridToFftGrid< false >(const PmeGpu *, float *, gmx_parallel_3dfft *, int) (function) of file pme_gpu_grid.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_grid.h:112: warning: Member convertPmeGridToFftGrid< true >(const PmeGpu *, DeviceBuffer< float > *, int) (function) of file pme_gpu_grid.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_grid.h:116: warning: Member convertPmeGridToFftGrid< false >(const PmeGpu *, DeviceBuffer< float > *, int) (function) of file pme_gpu_grid.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_grid_sycl.cpp:61: warning: Member mode (typedef) of file pme_gpu_grid_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_grid_sycl.cpp:1404: warning: Member convertPmeGridToFftGrid< true >(const PmeGpu *pmeGpu, float *h_fftRealGrid, gmx_parallel_3dfft *fftSetup, const int gridIndex) (function) of file pme_gpu_grid_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_grid_sycl.cpp:1409: warning: Member convertPmeGridToFftGrid< false >(const PmeGpu *pmeGpu, float *h_fftRealGrid, gmx_parallel_3dfft *fftSetup, const int gridIndex) (function) of file pme_gpu_grid_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_grid_sycl.cpp:1414: warning: Member convertPmeGridToFftGrid< true >(const PmeGpu *pmeGpu, DeviceBuffer< float > *d_fftRealGrid, const int gridIndex) (function) of file pme_gpu_grid_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_grid_sycl.cpp:1418: warning: Member convertPmeGridToFftGrid< false >(const PmeGpu *pmeGpu, DeviceBuffer< float > *d_fftRealGrid, const int gridIndex) (function) of file pme_gpu_grid_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_hip_stubs.cpp:107: warning: Member pme_gpu_set_kernelparam_useNvshmem(const PmeGpu *, bool) (function) of file pme_gpu_hip_stubs.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_internal.cpp:1127: warning: Member pme_gpu_update_input_box(PmeGpu gmx_unused *pmeGpu, const matrix gmx_unused box) (function) of file pme_gpu_internal.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_internal.cpp:2549: warning: Member pme_gpu_set_kernelparam_useNvshmem(const PmeGpu *pmeGpu, bool useNvshmem) (function) of file pme_gpu_internal.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_internal.h:70: warning: Member gmx_parallel_3dfft_t (typedef) of file pme_gpu_internal.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_internal.h:447: warning: Member pme_gpu_set_kernelparam_useNvshmem(const PmeGpu *pmeGpu, bool useNvshmem) (function) of file pme_gpu_internal.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_ocl_stubs.cpp:80: warning: Member convertPmeGridToFftGrid< true >(const PmeGpu *, float *, gmx_parallel_3dfft *, const int) (function) of file pme_gpu_ocl_stubs.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_ocl_stubs.cpp:85: warning: Member convertPmeGridToFftGrid< false >(const PmeGpu *, float *, gmx_parallel_3dfft *, const int) (function) of file pme_gpu_ocl_stubs.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_ocl_stubs.cpp:90: warning: Member convertPmeGridToFftGrid< true >(const PmeGpu *, DeviceBuffer< float > *, const int) (function) of file pme_gpu_ocl_stubs.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_ocl_stubs.cpp:94: warning: Member convertPmeGridToFftGrid< false >(const PmeGpu *, DeviceBuffer< float > *, const int) (function) of file pme_gpu_ocl_stubs.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl_sycl.cpp:91: warning: Member INSTANTIATE_SPREAD_2( order, computeSplines, spreadCharges, numGrids, writeGlobal, threadsPerAtom, subGroupSize) (macro definition) of file pme_gpu_program_impl_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl_sycl.cpp:94: warning: Member INSTANTIATE_SPREAD(order, numGrids, threadsPerAtom, subGroupSize) (macro definition) of file pme_gpu_program_impl_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl_sycl.cpp:100: warning: Member INSTANTIATE_GATHER_2(order, numGrids, readGlobal, threadsPerAtom, subGroupSize) (macro definition) of file pme_gpu_program_impl_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl_sycl.cpp:103: warning: Member INSTANTIATE_GATHER(order, numGrids, threadsPerAtom, subGroupSize) (macro definition) of file pme_gpu_program_impl_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl_sycl.cpp:107: warning: Member INSTANTIATE_X(x, order, subGroupSize) (macro definition) of file pme_gpu_program_impl_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl_sycl.cpp:113: warning: Member INSTANTIATE_SOLVE(subGroupSize) (macro definition) of file pme_gpu_program_impl_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl_sycl.cpp:123: warning: Member INSTANTIATE(order, subGroupSize) (macro definition) of file pme_gpu_program_impl_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl_sycl.cpp:67: warning: Member chooseSubGroupSizeForDevice(const DeviceInformation &deviceInfo) (function) of file pme_gpu_program_impl_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl_sycl.cpp:59: warning: Member c_pmeOrder (variable) of file pme_gpu_program_impl_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl_sycl.cpp:61: warning: Member c_wrapX (variable) of file pme_gpu_program_impl_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl_sycl.cpp:62: warning: Member c_wrapY (variable) of file pme_gpu_program_impl_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl_sycl.cpp:64: warning: Member c_stateA (variable) of file pme_gpu_program_impl_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl_sycl.cpp:65: warning: Member c_stateB (variable) of file pme_gpu_program_impl_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_types_host.h:72: warning: Member PmeGpuHaloExchange (typedef) of file pme_gpu_types_host.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp.cpp:484: warning: Member gmx_pme_send_resetcounters(const t_commrec gmx_unused *cr, int64_t gmx_unused step) (function) of file pme_pp.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_communication.h:76: warning: Member PP_PME_CHARGEB (macro definition) of file pme_pp_communication.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_communication.h:77: warning: Member PP_PME_SQRTC6 (macro definition) of file pme_pp_communication.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_communication.h:78: warning: Member PP_PME_SQRTC6B (macro definition) of file pme_pp_communication.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_communication.h:79: warning: Member PP_PME_SIGMA (macro definition) of file pme_pp_communication.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_communication.h:80: warning: Member PP_PME_SIGMAB (macro definition) of file pme_pp_communication.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_communication.h:81: warning: Member PP_PME_COORD (macro definition) of file pme_pp_communication.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_communication.h:82: warning: Member PP_PME_ENER_VIR (macro definition) of file pme_pp_communication.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_communication.h:83: warning: Member PP_PME_FINISH (macro definition) of file pme_pp_communication.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_communication.h:84: warning: Member PP_PME_SWITCHGRID (macro definition) of file pme_pp_communication.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_communication.h:85: warning: Member PP_PME_RESETCOUNTERS (macro definition) of file pme_pp_communication.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_communication.h:86: warning: Member PP_PME_GPUCOMMS (macro definition) of file pme_pp_communication.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_communication.h:88: warning: Member PP_PME_RECVFTOGPU (macro definition) of file pme_pp_communication.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_communication.h:90: warning: Member PP_PME_MDGPUGRAPH (macro definition) of file pme_pp_communication.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_solve_sycl.cpp:54: warning: Member mode (typedef) of file pme_solve_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_spread_sycl.cpp:438: warning: Member INSTANTIATE_2(order, numGrids, threadsPerAtom, subGroupSize) (macro definition) of file pme_spread_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_spread_sycl.cpp:444: warning: Member INSTANTIATE(order, subGroupSize) (macro definition) of file pme_spread_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme.cpp:578: warning: Member initGrids(gmx::ArrayRef< PmeAndFftGrids > gridsSet, const gmx_pme_t &pme, const bool requestReproducibility, gmx::ArrayRef< std::vector< AlignedVector< real > > > gridsStorage) (function) of file pme.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme.cpp:1799: warning: Member parallel_3dfft_destroy(gmx_parallel_3dfft *pfft_setup) (function) of file pme.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmegathertest.cpp:445: warning: Member registerDynamicalPmeGatherTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesolvetest.cpp:129: warning: Member enumValueToString(PmeSolveAlgorithm enumValue) (function) of namespace gmx::test::anonymous_namespace{pmesolvetest.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesolvetest.cpp:136: warning: Member enumValueToString(GridOrdering enumValue) (function) of namespace gmx::test::anonymous_namespace{pmesolvetest.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesolvetest.cpp:435: warning: Member registerDynamicalPmeSolveTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesplinespreadtest.cpp:192: warning: Member enumValueToString(SplineAndSpreadOptions enumValue) (function) of namespace gmx::test::anonymous_namespace{pmesplinespreadtest.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesplinespreadtest.cpp:104: warning: Member c_testSystems (variable) of namespace gmx::test::anonymous_namespace{pmesplinespreadtest.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesolvetest.cpp:435: warning: Member registerDynamicalPmeSolveTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmegathertest.cpp:445: warning: Member registerDynamicalPmeGatherTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_cufftmp.cpp:102: warning: Member handleCufftError(cufftResult_t status, const char *msg) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_sycl_vkfft.cpp:258: warning: Member launchVkFft(const DeviceBuffer< float > &realGrid, const DeviceBuffer< float > &complexGrid, NativeQueue queue, gmx_fft_direction fftDirection, VkFFTApplication *application, VkFFTLaunchParams *launchParams) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft.cpp:303: warning: Member FFTTest3DParameters (typedef) of namespace gmx::test::anonymous_namespace{fft.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft_mpi.cpp:72: warning: Member GpuFftTestParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft_mpi.cpp:77: warning: Member GpuFftTestGridParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft_mpi.cpp:79: warning: Member getGpuAwareMpiStatusForFftBackend(const FftBackend fftBackend) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft_mpi.cpp:266: warning: Member inputGrids (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft_mpi.cpp:270: warning: Member inputBackends (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp:82: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp:83: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp:85: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp:86: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/filetypes.cpp:63: warning: Member TypeAndName (typedef) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/filetypes.cpp:65: warning: Member FileTypeTestParams (typedef) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/filetypes.cpp:116: warning: Member testParams (variable) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/filetypes.cpp:125: warning: Member prefixes (variable) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/matio.cpp:76: warning: Member generateStdReferenceFile(gmx::ArrayRef< const t_mapping > refMaps) (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/matio.cpp:94: warning: Member getReferenceMapping() (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/matio.cpp:211: warning: Member generateReferenceMatrix4x3() (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/matio.cpp:234: warning: Member compareRealValues(const t_matrix &input, real **values, basic_mdspan< const float, extents< 4, 3 > > ref) (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/xvgio.cpp:76: warning: Member compareValues(basic_mdspan< const double, dynamicExtents2D > ref, basic_mdspan< const double, dynamicExtents2D > test) (function) of namespace gmx::test::anonymous_namespace{xvgio.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:110: warning: Member c_numAtomTypes (variable) of namespace gmx::test::anonymous_namespace{nb_free_energy.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:520: warning: Member c_softcoreBeutlerAlphaOrGapsysLinpointScaling (variable) of namespace gmx::test::anonymous_namespace{nb_free_energy.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:521: warning: Member c_softcoreCoulomb (variable) of namespace gmx::test::anonymous_namespace{nb_free_energy.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:522: warning: Member c_softcoreType (variable) of namespace gmx::test::anonymous_namespace{nb_free_energy.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/convparm.cpp:210: warning: Member ftypeToName(const int ftype) (function) of namespace gmx::test::anonymous_namespace{convparm.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/convparm.cpp:216: warning: Member sc_testNamer (variable) of namespace gmx::test::anonymous_namespace{convparm.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp:76: warning: Member ExpectedResult (enumeration) of namespace gmx::test::anonymous_namespace{grompp_directives.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp:222: warning: Member cmapValidInputOutput (variable) of namespace gmx::test::anonymous_namespace{grompp_directives.cpp} is not documented. warning: Included by graph for 'devicebuffer_datatype.h' not generated, too many nodes (53), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/devicebuffer_hip.h:339: warning: Member asMpiPointer(DeviceBuffer< ValueType > &buffer) (function) of file devicebuffer_hip.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/devicebuffer_ocl.h:384: warning: Member asMpiPointer(DeviceBuffer< ValueType > &) (function) of file devicebuffer_ocl.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/devicebuffer_sycl.h:434: warning: Member asMpiPointer(DeviceBuffer< ValueType > &buffer) (function) of file devicebuffer_sycl.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gmxopencl.h:56: warning: Member CL_USE_DEPRECATED_OPENCL_2_0_APIS (macro definition) of file gmxopencl.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpu_kernel_utils.h:73: warning: Member GMX_ALWAYS_INLINE (macro definition) of file gpu_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpu_kernel_utils.h:100: warning: Member __attribute__((always_inline)) float gmxGpuFDim(const float one (function) of file gpu_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpu_kernel_utils.h:100: warning: Member two (variable) of file gpu_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpu_kernel_utils.h:106: warning: Member value (variable) of file gpu_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpu_kernel_utils.h:124: warning: Member valueTwo (variable) of file gpu_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpu_kernel_utils.h:124: warning: Member valueThree (variable) of file gpu_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpu_kernel_utils.h:142: warning: Member d1 (variable) of file gpu_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpu_kernel_utils.h:142: warning: Member t (variable) of file gpu_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpu_kernel_utils.h:147: warning: Member offset (variable) of file gpu_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer.h:58: warning: unable to resolve reference to 'GpuEventSynchronizer::markEvent' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer.h:59: warning: unable to resolve reference to 'GpuEventSynchronizer::waitForEvent' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer.h:60: warning: unable to resolve reference to 'GpuEventSynchronizer::enqueueWaitEvent' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer.h:74: warning: unable to resolve reference to 'GpuEventSynchronizer::reset' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer.h:76: warning: unable to resolve reference to 'GpuEventSynchronizer::consume' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer.h:78: warning: unable to resolve reference to 'GpuEventSynchronizer::markEvent' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer.h:81: warning: unable to resolve reference to 'GpuEventSynchronizer::waitForEvent' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer.h:83: warning: unable to resolve reference to 'GpuEventSynchronizer::enqueueWaitEvent' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer.h:88: warning: unable to resolve reference to 'GpuEventSynchronizer::markEvent' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer.h:89: warning: unable to resolve reference to 'GpuEventSynchronizer::enqueueWaitEvent' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gpueventsynchronizer.h:89: warning: unable to resolve reference to 'GpuEventSynchronizer::enqueueWaitEvent' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gputraits.h:67: warning: Member DeviceTexture (typedef) of file gputraits.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/gputraits_ocl.h:50: warning: Member DeviceTexture (typedef) of file gputraits_ocl.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hip_kernel_utils.h:78: warning: Member LAUNCH_BOUNDS_EXACT(WORK_GROUP_SIZE, WAVES_PER_EU) (macro definition) of file hip_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hip_kernel_utils.h:82: warning: Member LAUNCH_BOUNDS_EXACT_SINGLE(WORK_GROUP_SIZE) (macro definition) of file hip_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hip_kernel_utils.h:85: warning: Member GMX_HIP_MAX_BLOCKS_PER_MP (macro definition) of file hip_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hip_kernel_utils.h:86: warning: Member GMX_HIP_MAX_THREADS_PER_MP (macro definition) of file hip_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hip_sycl_kernel_utils.h:82: warning: Member GMX_ALWAYS_INLINE_ATTRIBUTE (macro definition) of file hip_sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hip_sycl_kernel_utils.h:83: warning: Member GMX_FUNC_ATTRIBUTE (macro definition) of file hip_sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/hip_sycl_kernel_utils.h:109: warning: Member idx (variable) of file hip_sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/oclraii.h:131: warning: Member ClCommandQueue (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/oclraii.h:132: warning: Member ClProgram (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/oclraii.h:133: warning: Member ClKernel (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/pmalloc.cpp:82: warning: Member pmallocSetDefaultDeviceContext(const DeviceContext *) (function) of file pmalloc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/pmalloc.cpp:87: warning: Member pmallocClearDefaultDeviceContext() (function) of file pmalloc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/pmalloc_hip.cpp:91: warning: Member pmallocSetDefaultDeviceContext(const DeviceContext *) (function) of file pmalloc_hip.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/pmalloc_hip.cpp:95: warning: Member pmallocClearDefaultDeviceContext() (function) of file pmalloc_hip.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/pmalloc_sycl.cpp:128: warning: Member pmallocSetDefaultDeviceContext(const DeviceContext *deviceContext) (function) of file pmalloc_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/pmalloc_sycl.cpp:137: warning: Member pmallocClearDefaultDeviceContext() (function) of file pmalloc_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/sycl_kernel_utils.h:65: warning: Member SYCL_ASSERT(condition) (macro definition) of file sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/sycl_kernel_utils.h:85: warning: Member compilingForHost() (function) of file sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/sycl_kernel_utils.h:101: warning: Member compilingForSubGroupSize() (function) of file sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/sycl_kernel_utils.h:115: warning: Member skipKernelCompilation() (function) of file sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/sycl_kernel_utils.h:137: warning: Member atomicAddDefault(T &val, const T delta) (function) of file sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/sycl_kernel_utils.h:174: warning: Member atomicFetchAddLocal(T &val, const T delta) (function) of file sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/device_availability.cpp:73: warning: Member getRequiredNumberOfDevices() (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/typecasts_runner_hip.cpp:64: warning: Member saveFloat3InRVecFormat(ArrayRef< gmx::RVec > rVecOutput, const float3 *float3Output, int numElements) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_management_hip.cpp:128: warning: Member determineIfDeviceHasLargeRegisterPool(std::string deviceArch) (function) of file device_management_hip.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_management_sycl.cpp:68: warning: Member parseHardwareVersionNvidia(const std::string &archName) (function) of file device_management_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_management_sycl.cpp:105: warning: Member getHardwareVersionNvidia(const sycl::device &device) (function) of file device_management_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_management_sycl.cpp:140: warning: Member parseHardwareVersionAmd(const std::string &archName) (function) of file device_management_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_management_sycl.cpp:180: warning: Member getHardwareVersionAmd(const sycl::device &device) (function) of file device_management_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_management_sycl.cpp:214: warning: Member getHardwareVersionIntel(const sycl::device &device) (function) of file device_management_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_management_sycl.cpp:250: warning: Member getDeviceGpuAwareMpiStatus(const sycl::backend backend) (function) of file device_management_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_management_sycl.cpp:548: warning: Member partitionDevices(const std::vector< sycl::device > &&devices) (function) of file device_management_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_management_sycl_intel_device_ids.cpp:51: warning: Member IntelProductConfig (enumeration) of file device_management_sycl_intel_device_ids.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_management_sycl_intel_device_ids.cpp:611: warning: Member getHardwareVersionFromIntelProductConfig(const IntelProductConfig productConfig) (function) of file device_management_sycl_intel_device_ids.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_management_sycl_intel_device_ids.cpp:622: warning: Member getProductConfigFromPciExpressID(unsigned int pciExpressID) (function) of file device_management_sycl_intel_device_ids.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_management_sycl_intel_device_ids.cpp:138: warning: Member c_pciExpressIdsForProduct (variable) of file device_management_sycl_intel_device_ids.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/hardwaretopology.cpp:1103: warning: Member detectCpuLimit(const std::string &root="") (function) of namespace gmx::anonymous_namespace{hardwaretopology.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/hardwaretopology.cpp:1184: warning: Member setMaxThreads(float cpuLimit, int topologyCpus, int systemCpus) (function) of namespace gmx::anonymous_namespace{hardwaretopology.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/simd_support.cpp:70: warning: Member simdString(SimdType s) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/simd_support.cpp:199: warning: Member simdCompiled() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests/device_management.cpp:111: warning: Member uuidToString(const std::array< std::byte, 16 > &uuid) (function) of namespace gmx::test::anonymous_namespace{device_management.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests/mockhardwaretopology.cpp:166: warning: Member checkHardwareTopology(TestReferenceChecker *checker, const HardwareTopology &hwTop) (function) of namespace gmx::test::anonymous_namespace{mockhardwaretopology.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_impl_gpu.cpp:67: warning: Member chooseSubGroupSizeForDevice(const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_impl_gpu.cpp:61: warning: Member c_threadsPerBlock (variable) of file listed_forces_gpu_impl_gpu.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:875: warning: Member mode (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:113: warning: Member staggeredAtomicAddForce(sycl::global_ptr< Float3 > gm_f, Float3 f, const int localId) (function) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:134: warning: Member harmonic_gpu(const float kA, const float xA, const float x, sycl::private_ptr< float > V, sycl::private_ptr< float > F) (function) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:152: warning: Member bonds_gpu(const int i, sycl::private_ptr< float > vtot_loc, const sycl::global_ptr< const t_iatom > gm_forceatoms, const sycl::global_ptr< const t_iparams > gm_forceparams, const sycl::global_ptr< const sycl::float4 > gm_xq, sycl::global_ptr< Float3 > gm_f, sycl::local_ptr< Float3 > sm_fShiftLoc, const PbcAiuc &pbcAiuc, const int localId) (function) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:260: warning: Member bond_angle_gpu(const sycl::float4 xi, const sycl::float4 xj, const sycl::float4 xk, const PbcAiuc &pbcAiuc, sycl::private_ptr< Float3 > r_ij, sycl::private_ptr< Float3 > r_kj, sycl::private_ptr< float > costh, sycl::private_ptr< int > t1, sycl::private_ptr< int > t2) (function) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:279: warning: Member angles_gpu(const int i, sycl::private_ptr< float > vtot_loc, const sycl::global_ptr< const t_iatom > gm_forceatoms, const sycl::global_ptr< const t_iparams > gm_forceparams, const sycl::global_ptr< const sycl::float4 > gm_xq, sycl::global_ptr< Float3 > gm_f, sycl::local_ptr< Float3 > sm_fShiftLoc, const PbcAiuc &pbcAiuc, const int localId) (function) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:347: warning: Member urey_bradley_gpu(const int i, sycl::private_ptr< float > vtot_loc, const sycl::global_ptr< const t_iatom > gm_forceatoms, const sycl::global_ptr< const t_iparams > gm_forceparams, const sycl::global_ptr< const sycl::float4 > gm_xq, sycl::global_ptr< Float3 > gm_f, sycl::local_ptr< Float3 > sm_fShiftLoc, const PbcAiuc &pbcAiuc, const int localId) (function) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:460: warning: Member dih_angle_gpu(const T xi, const T xj, const T xk, const T xl, const PbcAiuc &pbcAiuc, sycl::private_ptr< Float3 > r_ij, sycl::private_ptr< Float3 > r_kj, sycl::private_ptr< Float3 > r_kl, sycl::private_ptr< Float3 > m, sycl::private_ptr< Float3 > n, sycl::private_ptr< int > t1, sycl::private_ptr< int > t2, sycl::private_ptr< int > t3) (function) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:489: warning: Member dih_angle_gpu_sincos(const T xi, const T xj, const T xk, const T xl, const PbcAiuc &pbcAiuc, sycl::private_ptr< Float3 > r_ij, sycl::private_ptr< Float3 > r_kj, sycl::private_ptr< Float3 > r_kl, sycl::private_ptr< Float3 > m, sycl::private_ptr< Float3 > n, sycl::private_ptr< int > t1, sycl::private_ptr< int > t2, sycl::private_ptr< float > cosval) (function) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:529: warning: Member dopdihs_gpu(const float cpA, const float phiA, const int mult, const float phi, sycl::private_ptr< float > v, sycl::private_ptr< float > f) (function) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:543: warning: Member do_dih_fup_gpu(const int i, const int j, const int k, const int l, const float ddphi, const Float3 r_ij, const Float3 r_kj, const Float3 r_kl, const Float3 m, const Float3 n, sycl::global_ptr< Float3 > gm_f, sycl::local_ptr< Float3 > sm_fShiftLoc, const PbcAiuc &pbcAiuc, const sycl::global_ptr< const Float4 > gm_xq, const int t1, const int t2, const int localId) (function) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:603: warning: Member pdihs_gpu(const int i, sycl::private_ptr< float > vtot_loc, const sycl::global_ptr< const t_iatom > gm_forceatoms, const sycl::global_ptr< const t_iparams > gm_forceparams, const sycl::global_ptr< const sycl::float4 > gm_xq, sycl::global_ptr< Float3 > gm_f, sycl::local_ptr< Float3 > sm_fShiftLoc, const PbcAiuc &pbcAiuc, const int localId) (function) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:649: warning: Member rbdihs_gpu(const int i, sycl::private_ptr< float > vtot_loc, const sycl::global_ptr< const t_iatom > gm_forceatoms, const sycl::global_ptr< const t_iparams > gm_forceparams, const sycl::global_ptr< const sycl::float4 > gm_xq, sycl::global_ptr< Float3 > gm_f, sycl::local_ptr< Float3 > sm_fShiftLoc, const PbcAiuc &pbcAiuc, const int localId) (function) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:761: warning: Member idihs_gpu(const int i, sycl::private_ptr< float > vtot_loc, const sycl::global_ptr< const t_iatom > gm_forceatoms, const sycl::global_ptr< const t_iparams > gm_forceparams, const sycl::global_ptr< const sycl::float4 > gm_xq, sycl::global_ptr< Float3 > gm_f, sycl::local_ptr< Float3 > sm_fShiftLoc, const PbcAiuc &pbcAiuc, const int localId) (function) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:814: warning: Member pairs_gpu(const int i, const sycl::global_ptr< const t_iatom > gm_forceatoms, const sycl::global_ptr< const t_iparams > gm_iparams, const sycl::global_ptr< const sycl::float4 > gm_xq, sycl::global_ptr< Float3 > gm_f, sycl::local_ptr< Float3 > sm_fShiftLoc, const PbcAiuc &pbcAiuc, const float scale_factor, sycl::private_ptr< float > vtotVdw_loc, sycl::private_ptr< float > vtotElec_loc, const int localId) (function) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:878: warning: Member bondedKernel(sycl::handler &cgh, const BondedGpuKernelParameters &kernelParams, const DeviceBuffer< t_iatom > gm_iatoms_[numFTypesOnGpu], float *__restrict__ gm_vTot, const t_iparams *__restrict__ gm_forceParams_, const sycl::float4 *__restrict__ gm_xq_, Float3 *__restrict__ gm_f_, Float3 *__restrict__ gm_fShift_) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:64: warning: Member c_deg2RadF (variable) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:65: warning: Member c_Pi (variable) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/pairs.cpp:173: warning: Member sixthRoot(const real r) (function) of file pairs.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/pairs.cpp:209: warning: Member frHelper (variable) of namespace gmx::test::anonymous_namespace{pairs.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/bonded.cpp:3057: warning: Member CmapForceStructure (typedef) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/bonded.cpp:3059: warning: Member processCmapForceComponent(const gmx::RVec a, const gmx::RVec b, const real df, const real gaa, const real fga, const real gbb, const real hgb, const int dim) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/bonded.cpp:3075: warning: Member applyCmapForceComponent(const gmx::RVec forceComponent) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/bonded.cpp:3086: warning: Member accumulateCmapForces(const rvec x[], rvec4 f[], rvec fshift[], const t_pbc *pbc, const gmx::RVec r_ij, const gmx::RVec r_kj, const gmx::RVec r_kl, const gmx::RVec a, const gmx::RVec b, gmx::RVec h, const real ra2r, const real rb2r, const real rgr, const real rg, const int ai, const int aj, const int ak, const int al, const real df, const int t1, const int t2) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/position_restraints.cpp:159: warning: Member c_emptyLambdas (variable) of namespace gmx::test::anonymous_namespace{position_restraints.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/nrjac.h:55: warning: Member jacobi(double **a, int numDimensions, double *eigenvalues, double **eigenvectors, int *numRotations) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/nrjac.h:65: warning: Member jacobi(gmx::ArrayRef< gmx::DVec > a, gmx::ArrayRef< double > eigenvalues, gmx::ArrayRef< gmx::DVec > eigenvectors) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/nrjac.h:67: warning: Member m_inv_gen(const real *m, int n, real *minv) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/nrjac.cpp:59: warning: Member do_rotate(MatrixType a, int i, int j, int k, int l, double tau, double s) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/nrjac.cpp:69: warning: Member jacobi(MatrixType a, const int n, double d[], MatrixType v) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/nrjac.cpp:182: warning: Member jacobi(double **a, const int numDimensions, double *eigenvalues, double **eigenvectors, int *numRotations) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/nrjac.cpp:192: warning: Member jacobi(gmx::ArrayRef< gmx::DVec > a, gmx::ArrayRef< double > eigenvalues, gmx::ArrayRef< gmx::DVec > eigenvectors) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/nrjac.cpp:201: warning: Member m_inv_gen(const real *m, int n, real *minv) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/optimization.cpp:66: warning: Member mcCormick(ArrayRef< const real > x) (function) of namespace gmx::test::anonymous_namespace{optimization.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/functions.cpp:399: warning: Member IntegerTypes (typedef) of namespace gmx::test::anonymous_namespace{functions.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/neldermead.cpp:102: warning: Member defaultNelderMeadParameters (variable) of namespace gmx::anonymous_namespace{neldermead.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constr.cpp:98: warning: Member c_pbcs (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constr.cpp:172: warning: Member c_constraintsTestSystemList (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energyoutput.h:87: warning: Member pvEnergyFieldName (variable) of file energyoutput.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energyoutput.h:89: warning: Member enthalpyEnergyFieldName (variable) of file energyoutput.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energyoutput.h:91: warning: Member virialEnergyFieldNames (variable) of file energyoutput.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/gpuforcereduction.h:62: warning: Member HAVE_GPU_FORCE_REDUCTION (macro definition) of file gpuforcereduction.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/lincs_gpu_internal_sycl.cpp:452: warning: Member launchLincsKernel(const DeviceStream &deviceStream, const int numConstraintsThreads, Args &&... args) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constrtestrunners.h:63: warning: Member GPU_CONSTRAINTS_SUPPORTED (macro definition) of file constrtestrunners.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energyoutput.cpp:102: warning: Member boxs_nm (variable) of file energyoutput.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energyoutput.cpp:104: warning: Member tricl_boxs_nm (variable) of file energyoutput.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energyoutput.cpp:107: warning: Member vol_nm[] (variable) of file energyoutput.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energyoutput.cpp:109: warning: Member dens_nm[] (variable) of file energyoutput.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energyoutput.cpp:111: warning: Member pvEnergyFieldName (variable) of file energyoutput.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energyoutput.cpp:113: warning: Member enthalpyEnergyFieldName (variable) of file energyoutput.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energyoutput.cpp:115: warning: Member virialEnergyFieldNames (variable) of file energyoutput.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energyoutput.cpp:119: warning: Member boxvel_nm (variable) of file energyoutput.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energyoutput.cpp:132: warning: Member haveFepLambdaMoves(const t_inputrec &inputrec) (function) of file energyoutput.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/freeenergyparameters.cpp:62: warning: Member lambdasAtState(const int stateIndex, gmx::ArrayRef< const std::vector< double > > lambdaArray, const int lambdaArrayExtent) (function) of namespace gmx::anonymous_namespace{freeenergyparameters.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrogtestrunners.h:61: warning: Member GPU_LEAPFROG_SUPPORTED (macro definition) of file leapfrogtestrunners.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/settletestrunners.h:61: warning: Member GPU_SETTLE_SUPPORTED (macro definition) of file settletestrunners.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update_constrain_gpu_impl.cpp:69: warning: Member sc_haveGpuConstraintSupport (variable) of file update_constrain_gpu_impl.cpp is not documented. warning: Include graph for 'md.cpp' not generated, too many nodes (90), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. warning: Include graph for 'mimic.cpp' not generated, too many nodes (64), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. warning: Include graph for 'minimize.cpp' not generated, too many nodes (53), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/minimize.cpp:176: warning: Member minimizersToTest_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/minimize.cpp:178: warning: Member constrainedSystemsToTest_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/minimize.cpp:181: warning: Member minimizersToTestWithConstraints_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. warning: Include graph for 'rerun.cpp' not generated, too many nodes (66), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/rerun.cpp:126: warning: Member executeRerunTest(TestFileManager *fileManager, SimulationRunner *runner, const std::string &simulationName, int numWarningsToTolerate, const MdpFieldValues &mdpFieldValues, const EnergyTermsToCompare &energyTermsToCompare, const TrajectoryComparison &trajectoryComparison) (function) of namespace gmx::test::anonymous_namespace{rerun.cpp} is not documented. warning: Include graph for 'runner.cpp' not generated, too many nodes (112), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinput.h:120: warning: Member globalSimulationState(const SimulationInput &) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinput.h:121: warning: Member applyGlobalInputRecord(const SimulationInput &, t_inputrec *) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinput.h:122: warning: Member applyGlobalTopology(const SimulationInput &, gmx_mtop_t *) (function) of namespace gmx is not documented. warning: Include graph for 'tpi.cpp' not generated, too many nodes (50), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/freeenergy.cpp:88: warning: Member ListOfInteractionsToTest (typedef) of namespace gmx::test::anonymous_namespace{freeenergy.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/freeenergy.cpp:89: warning: Member FreeEnergyReferenceTestParams (typedef) of namespace gmx::test::anonymous_namespace{freeenergy.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp:186: warning: Member gmx_sumd_sim(int gmx_unused nr, double gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp:195: warning: Member gmx_sumf_sim(int gmx_unused nr, float gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp:204: warning: Member gmx_sumi_sim(int gmx_unused nr, int gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp:213: warning: Member gmx_sumli_sim(int gmx_unused nr, int64_t gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp:391: warning: Member multisim_int_all_are_equal(const gmx_multisim_t *ms, int64_t value) (function) of file multisim.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:64: warning: Member sc_atomInfo_HasPerturbedCharge (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:65: warning: Member sc_atomInfo_Exclusion (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:66: warning: Member sc_atomInfo_Constraint (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:67: warning: Member sc_atomInfo_Settle (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:68: warning: Member sc_atomInfo_BondCommunication (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:69: warning: Member sc_atomInfo_HasVdw (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:70: warning: Member sc_atomInfo_HasCharge (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:71: warning: Member sc_atomInfo_IsFillerParticle (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/awh_history.cpp:71: warning: Member doCheckpoint(CheckpointData< operation > checkpointData, AwhPointStateHistory *awhPointStateHistory) (function) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/awh_history.cpp:88: warning: Member doCheckpoint(CheckpointData< operation > checkpointData, AwhBiasStateHistory *awhBiasStateHistory) (function) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/awh_history.cpp:102: warning: Member doCheckpoint(CheckpointData< operation > checkpointData, CorrelationBlockDataHistory *correlationBlockDataHistory) (function) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/awh_history.cpp:123: warning: Member doCheckpoint(CheckpointData< operation > checkpointData, CorrelationGridHistory *correlationGridHistory) (function) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/awh_history.cpp:144: warning: Member doCheckpointData(CheckpointData< operation > checkpointData, AwhBiasHistory *awhBiasHistory) (function) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/awh_history.cpp:68: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/forcebuffers.cpp:66: warning: Member c_forces (variable) of namespace gmx::test::anonymous_namespace{forcebuffers.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/multipletimestepping.cpp:147: warning: Member simpleMtsOpts() (function) of namespace gmx::test::anonymous_namespace{multipletimestepping.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/enerdata.cpp:78: warning: Member makeFepvals(const std::vector< double > &lambdaVdw, const std::vector< double > &lambdaCoul) (function) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/enerdata.cpp:69: warning: Member c_numLambdas (variable) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/enerdata.cpp:71: warning: Member dhdlVdw (variable) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/enerdata.cpp:72: warning: Member dhdlCoul (variable) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/enerdata.cpp:74: warning: Member dhdlLinearZero (variable) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/energydata.cpp:402: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{energydata.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/expandedensembleelement.cpp:129: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{expandedensembleelement.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp:183: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{firstorderpressurecoupling.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp:176: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{freeenergyperturbationdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/mttk.cpp:281: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{mttk.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/nosehooverchains.cpp:67: warning: Member nhcUsageNames (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp:298: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{parrinellorahmanbarostat.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp:759: warning: Member hasStartVelocityScaling() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp:768: warning: Member hasEndVelocityScaling() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp:775: warning: Member hasPositionScaling() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp:781: warning: Member hasParrinelloRahmanScaling() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp:907: warning: Member getConnection(Propagator< integrationStage > *propagator, const PropagatorTag &propagatorTag) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp:63: warning: Member integrationStepNames (variable) of namespace gmx::anonymous_namespace{propagator.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/pullelement.cpp:125: warning: Member doCheckpointData(CheckpointData< operation > *checkpointData, ArrayRef< double > previousStepCom) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/pullelement.cpp:121: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{pullelement.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gpu_types_common.h:88: warning: Member c_sciSortingItemsPerThread (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gpu_types_common.h:463: warning: Member elecEwald (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gpu_types_common.h:466: warning: Member elecEwaldTab (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gpu_types_common.h:469: warning: Member ljEwald (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/grid.cpp:151: warning: Member getMaxNumCells(const Grid::Geometry &geometry, const int numAtoms, const int numColumns) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gridset.cpp:171: warning: Member getGridOffset(ArrayRef< const Grid > grids, int gridIndex) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_data_mgmt.cpp:97: warning: Member hipRocprimWrapper(size_t temporaryBufferSize, char *temporaryBuffer, gmx::GpuPairlist *plist, const DeviceStream &deviceStream) (function) of namespace gmx::anonymous_namespace{nbnxm_hip_data_mgmt.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_data_mgmt.cpp:76: warning: Member gpu_min_ci_balanced_factor (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel_body.h:1320: warning: Member launchNbnxmKernelHelper(NbnxmGpu *nb, const StepWorkload &stepWork, InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:61: warning: Member launchNbnxmKernelHelper< false, false, false >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:62: warning: Member launchNbnxmKernelHelper< false, false, true >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:63: warning: Member launchNbnxmKernelHelper< false, true, true >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:64: warning: Member launchNbnxmKernelHelper< false, true, false >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:66: warning: Member launchNbnxmKernelHelper< true, false, false >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:67: warning: Member launchNbnxmKernelHelper< true, false, true >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:68: warning: Member launchNbnxmKernelHelper< true, true, true >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:69: warning: Member launchNbnxmKernelHelper< true, true, false >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_body.h:119: warning: Member fetchNbfpC6C12(const float2 *nbfpComb, int type) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_body.h:574: warning: Member nbparam (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_body.h:574: warning: Member plist (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:66: warning: Member launchNbnxmKernelHelper< true, false, false >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:61: warning: Member launchNbnxmKernelHelper< false, false, false >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:69: warning: Member launchNbnxmKernelHelper< true, true, false >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:64: warning: Member launchNbnxmKernelHelper< false, true, false >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:67: warning: Member launchNbnxmKernelHelper< true, false, true >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:62: warning: Member launchNbnxmKernelHelper< false, false, true >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:68: warning: Member launchNbnxmKernelHelper< true, true, true >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:63: warning: Member launchNbnxmKernelHelper< false, true, true >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_utils.h:85: warning: Member nb_any_internal(int predicate, int widx) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_utils.h:108: warning: Member numberOfKernelBlocksSanityCheck(int numSci, const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_utils.h:125: warning: Member requiredSharedMemorySize() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_utils.h:70: warning: Member c_subWarp (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_utils.h:82: warning: Member c_fbufStride (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:53: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:54: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:55: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:56: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:57: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJ_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:58: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:59: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:60: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:61: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:62: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJ_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:63: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:64: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:65: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:66: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:68: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:69: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:70: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:71: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:72: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:73: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:74: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:75: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:76: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:77: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:78: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:79: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:80: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:81: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:82: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:84: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:85: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:86: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:87: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:88: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:89: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:90: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:91: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:92: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:93: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:94: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:95: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:96: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:97: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:98: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:54: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:55: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:56: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:57: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:58: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJ_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:59: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:60: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:61: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:62: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:63: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJ_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:64: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:65: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:66: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:67: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:69: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:70: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:71: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:72: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:73: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:74: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:75: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:76: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:77: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:78: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:79: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:80: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:81: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:82: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:83: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:85: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:86: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:87: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:88: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:89: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:90: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:91: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:92: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:93: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:94: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:95: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:96: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:97: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:98: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:99: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_prune.cpp:148: warning: Member nbnxmRefPruneKernel< NbnxmKernelType::Cpu4x4_PlainC >(NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, ArrayRef< const RVec > shiftvec, real rlistInner) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_prune.cpp:153: warning: Member nbnxmRefPruneKernel< NbnxmKernelType::Cpu1x1_PlainC >(NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, ArrayRef< const RVec > shiftvec, real rlistInner) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:122: warning: Member isGpuKernelType(const NbnxmKernelType kernelType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_setup.cpp:261: warning: Member nbnxmKernelTypeToName(NbnxmKernelType kernelType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:149: warning: Member isGpuSpecificPairlist(const PairlistType pairlistType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:269: warning: Member sc_gpuPairlistHasSplitJCluster(const PairlistType pairlistType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:180: warning: Member c_gpuNumClusterPerCellY (variable) of namespace gmx::detail is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:181: warning: Member c_gpuNumClusterPerCellX (variable) of namespace gmx::detail is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_buffer_ops.cpp:65: warning: Member nbnxn_gpu_x_to_nbat_x(const Grid &grid, NbnxmGpu *nb, DeviceBuffer< RVec > d_x, GpuEventSynchronizer *xReadyOnDevice, const AtomLocality locality, int gridId, int numColumnsMax, bool mustInsertNonLocalDependency) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:435: warning: Member GpuPairlistByLocality (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:95: warning: Member init_ewald_coulomb_force_table(const EwaldCorrectionTables &tables, NBParamGpu *nbp, const DeviceContext &deviceContext, const DeviceStream &deviceStream) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:114: warning: Member useTabulatedEwaldByDefault(const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:148: warning: Member nbnxn_gpu_pick_ewald_kernel_type(const interaction_const_t &ic, const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:198: warning: Member set_cutoff_parameters(NBParamGpu *nbp, const interaction_const_t &ic, const PairlistParams &listParams) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:248: warning: Member init_timings(gmx_wallclock_gpu_nbnxn_t *t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:297: warning: Member nbnxmGpuPickVdwKernelType(const interaction_const_t &ic, LJCombinationRule ljCombinationRule) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:351: warning: Member nbnxmGpuPickElectrostaticsKernelType(const interaction_const_t &ic, const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:437: warning: Member initializeGpuLists(bool localAndNonLocal) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:448: warning: Member gpu_init(const DeviceStreamManager &deviceStreamManager, const interaction_const_t *ic, const PairlistParams &listParams, const nbnxn_atomdata_t *nbat, const bool bLocalAndNonlocal) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:512: warning: Member gpu_pme_loadbal_update_param(nonbonded_verlet_t *nbv, const interaction_const_t &ic) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:530: warning: Member gpu_upload_shiftvec(NbnxmGpu *nb, const nbnxn_atomdata_t *nbatom) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:691: warning: Member gpu_init_atomdata(NbnxmGpu *nb, const nbnxn_atomdata_t *nbat) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:794: warning: Member gpu_clear_outputs(NbnxmGpu *nb, bool computeVirial) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:825: warning: Member gpu_is_kernel_ewald_analytical(const NbnxmGpu *nb) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:831: warning: Member setupGpuShortRangeWorkLow(NbnxmGpu *nb, const ListedForcesGpu *listedForcesGpu, const InteractionLocality iLocality) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:844: warning: Member haveGpuShortRangeWork(const NbnxmGpu *nb, const InteractionLocality interactionLocality) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:984: warning: Member nbnxnInsertNonlocalGpuDependency(NbnxmGpu *nb, const InteractionLocality interactionLocality) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:1079: warning: Member nbnxn_gpu_init_x_to_nbat_x(const GridSet &gridSet, NbnxmGpu *gpu_nbv) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:1261: warning: Member gpuGetNBAtomData(NbnxmGpu *nb) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:1267: warning: Member gpu_get_f(NbnxmGpu *nb) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:90: warning: Member constexpr(doCalcEnergies) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:56: warning: Member epsilon (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:59: warning: Member sigma6 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:60: warning: Member c6 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:61: warning: Member c12 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:63: warning: Member return (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:69: warning: Member repulsionShift (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:70: warning: Member rVdwSwitch (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:73: warning: Member rInv (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:74: warning: Member r2 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:75: warning: Member fInvR (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:76: warning: Member eLJ (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:80: warning: Member dispShiftV3 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:81: warning: Member repuShiftV2 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:82: warning: Member repuShiftV3 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:84: warning: Member r (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:85: warning: Member rSwitch (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:104: warning: Member typeI (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_setup.cpp:261: warning: Member nbnxmKernelTypeToName(NbnxmKernelType kernelType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_simd.h:137: warning: Member GMX_HAVE_NBNXM_SIMD_4XM (macro definition) of file nbnxm_simd.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:73: warning: Member sc_iClusterSizeSimd() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:82: warning: Member sc_jClusterSizeSimd() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:252: warning: Member setICellCoordinatesSimd4xM(int gmx_unused ci, const RVec gmx_unused &shift, int gmx_unused stride, const real gmx_unused *x, NbnxmPairlistCpuWork gmx_unused *work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:265: warning: Member setICellCoordinatesSimd2xMM(int gmx_unused ci, const RVec gmx_unused &shift, int gmx_unused stride, const real gmx_unused *x, NbnxmPairlistCpuWork gmx_unused *work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:504: warning: Member makeClusterListSimd4xM(const Grid gmx_unused &jGrid, NbnxnPairlistCpu gmx_unused *nbl, int gmx_unused icluster, int gmx_unused firstCell, int gmx_unused lastCell, bool gmx_unused excludeSubDiagonal, const real gmx_unused *gmx_restrict x_j, real gmx_unused rlist2, float gmx_unused rbb2, int gmx_unused *gmx_restrict numDistanceChecks) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:523: warning: Member makeClusterListSimd2xMM(const Grid gmx_unused &jGrid, NbnxnPairlistCpu gmx_unused *nbl, int gmx_unused icluster, int gmx_unused firstCell, int gmx_unused lastCell, bool gmx_unused excludeSubDiagonal, const real gmx_unused *gmx_restrict x_j, real gmx_unused rlist2, float gmx_unused rbb2, int gmx_unused *gmx_restrict numDistanceChecks) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_gpu_buffer_ops_internal_sycl.cpp:50: warning: Member mode (typedef) of file nbnxm_gpu_buffer_ops_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl.cpp:256: warning: Member launchSciSortOnGpu(GpuPairlist *plist, const int maxWorkGroupSize, const DeviceStream &deviceStream) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl.cpp:228: warning: Member launchPrefixSumKernel(sycl::queue &q, GpuPairlistSorting *sorting) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl.cpp:241: warning: Member launchBucketSortKernel(sycl::queue &q, GpuPairlist *plist) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel.cpp:53: warning: Member getNbnxmSubGroupSize(const DeviceInformation &deviceInfo, PairlistType layoutType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel_body.h:1320: warning: Member launchNbnxmKernelHelper(NbnxmGpu *nb, const StepWorkload &stepWork, InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel.cpp:104: warning: Member launchNbnxmKernel(NbnxmGpu *nb, const gmx::StepWorkload &stepWork, const InteractionLocality iloc, bool doPrune) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel.h:51: warning: Member SYCL_NBNXM_SUPPORTS_SUBGROUP_SIZE_8 (macro definition) of file nbnxm_sycl_kernel.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel.h:52: warning: Member SYCL_NBNXM_SUPPORTS_SUBGROUP_SIZE_32 (macro definition) of file nbnxm_sycl_kernel.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel.h:53: warning: Member SYCL_NBNXM_SUPPORTS_SUBGROUP_SIZE_64 (macro definition) of file nbnxm_sycl_kernel.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel_body.h:77: warning: Member FCiFloat3 (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel_body.h:1320: warning: Member launchNbnxmKernelHelper(NbnxmGpu *nb, const StepWorkload &stepWork, InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel_pruneonly.cpp:55: warning: Member mode (typedef) of file nbnxm_sycl_kernel_pruneonly.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel_utils.h:58: warning: Member sc_superClInteractionMask(const PairlistType layoutType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/exclusions.cpp:228: warning: Member testKernelTypes (variable) of namespace gmx::test::anonymous_namespace{exclusions.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/kernel_test.cpp:404: warning: Member isTabulated(const CoulombKernelType coulombKernelType) (function) of namespace gmx::test::anonymous_namespace{kernel_test.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/kernel_test.cpp:357: warning: Member coulombKernelTypeName (variable) of namespace gmx::test::anonymous_namespace{kernel_test.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/kernel_test.cpp:363: warning: Member vdwKernelTypeName (variable) of namespace gmx::test::anonymous_namespace{kernel_test.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include/gromacs/pbcutil/pbc_aiuc_sycl.h:50: warning: Member xyzToShiftIndex(int x, int y, int z) (function) of file pbc_aiuc_sycl.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbc.cpp:1433: warning: Member putAtomsInBoxTemplated(PbcType pbcType, const matrix box, const matrix boxDeformation, gmx::ArrayRef< gmx::RVec > x, gmx::ArrayRef< gmx::RVec > v) (function) of file pbc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbc_simd.cpp:56: warning: Member set_pbc_simd(const t_pbc gmx_unused *pbc, real gmx_unused *pbc_simd) (function) of file pbc_simd.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/com.cpp:128: warning: Member COMInPlaceTestParams (typedef) of namespace gmx::test::anonymous_namespace{com.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pull.cpp:178: warning: Member isTransformationPullSetup(const std::string &pullSetupName) (function) of namespace gmx::test::anonymous_namespace{pull.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pull.cpp:84: warning: Member c_mdpPullParams (variable) of namespace gmx::test::anonymous_namespace{pull.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/compiler.cpp:2029: warning: found documented return type for analyze_static that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/compiler.cpp:1844: warning: found documented return type for evaluate_boolean_static_part that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/compiler.cpp:1766: warning: found documented return type for init_method that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/compiler.cpp:1713: warning: found documented return type for process_const that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:1034: warning: found documented return type for _gmx_sel_evaluate_and that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:1149: warning: found documented return type for _gmx_sel_evaluate_arithmetic that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:491: warning: found documented return type for _gmx_sel_evaluate_children that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:924: warning: found documented return type for _gmx_sel_evaluate_method that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:889: warning: found documented return type for _gmx_sel_evaluate_method_params that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:974: warning: found documented return type for _gmx_sel_evaluate_modifier that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:1012: warning: found documented return type for _gmx_sel_evaluate_not that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:1085: warning: found documented return type for _gmx_sel_evaluate_or that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.h:102: warning: found documented return type for _gmx_sel_evaluate_root that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.h:122: warning: found documented return type for _gmx_sel_evaluate_static that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:608: warning: found documented return type for _gmx_sel_evaluate_subexpr that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:548: warning: found documented return type for _gmx_sel_evaluate_subexpr_simple that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:573: warning: found documented return type for _gmx_sel_evaluate_subexpr_staticeval that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:761: warning: found documented return type for _gmx_sel_evaluate_subexprref that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:726: warning: found documented return type for _gmx_sel_evaluate_subexprref_simple that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:1034: warning: found documented return type for _gmx_sel_evaluate_and that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:1149: warning: found documented return type for _gmx_sel_evaluate_arithmetic that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:491: warning: found documented return type for _gmx_sel_evaluate_children that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:924: warning: found documented return type for _gmx_sel_evaluate_method that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:889: warning: found documented return type for _gmx_sel_evaluate_method_params that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:974: warning: found documented return type for _gmx_sel_evaluate_modifier that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:1012: warning: found documented return type for _gmx_sel_evaluate_not that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:1085: warning: found documented return type for _gmx_sel_evaluate_or that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.h:102: warning: found documented return type for _gmx_sel_evaluate_root that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.h:122: warning: found documented return type for _gmx_sel_evaluate_static that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:608: warning: found documented return type for _gmx_sel_evaluate_subexpr that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:548: warning: found documented return type for _gmx_sel_evaluate_subexpr_simple that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:573: warning: found documented return type for _gmx_sel_evaluate_subexpr_staticeval that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:761: warning: found documented return type for _gmx_sel_evaluate_subexprref that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:726: warning: found documented return type for _gmx_sel_evaluate_subexprref_simple that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/params.cpp:905: warning: found documented return type for parse_values_enum that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_compare.cpp:364: warning: found documented return type for convert_real_int that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_compare.cpp:126: warning: found documented return type for init_compare that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_distance.cpp:102: warning: found documented return type for init_common that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_distance.cpp:120: warning: found documented return type for init_frame_common that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_insolidangle.cpp:255: warning: found documented return type for init_insolidangle that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_keywords.cpp:353: warning: found documented return type for init_kweval that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_keywords.cpp:113: warning: found documented return type for init_kwreal that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_keywords.cpp:365: warning: found documented return type for init_output_kweval that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_merge.cpp:77: warning: found documented return type for init_merge that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_permute.cpp:90: warning: found documented return type for init_permute that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_position.cpp:100: warning: found documented return type for init_cog that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_position.cpp:110: warning: found documented return type for init_com that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_position.cpp:87: warning: found documented return type for init_kwpos that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_position.cpp:120: warning: found documented return type for init_output_pos that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_same.cpp:121: warning: found documented return type for init_same that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_simple.cpp:90: warning: found documented return type for check_molecules that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_simple.cpp:160: warning: found documented return type for check_pdbinfo that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectioncollection.cpp:978: warning: Member swap(SelectionCollection &lhs, SelectionCollection &rhs) noexcept (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:642: warning: Member GMX_SIMD_HAVE_4NSIMD_UTIL_FLOAT (macro definition) of file simd.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:653: warning: Member GMX_SIMD4N_FLOAT_WIDTH (macro definition) of file simd.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:688: warning: Member GMX_SIMD_HAVE_4NSIMD_UTIL_DOUBLE (macro definition) of file simd.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:699: warning: Member GMX_SIMD4N_DOUBLE_WIDTH (macro definition) of file simd.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:733: warning: Member GMX_SIMD_HAVE_4NSIMD_UTIL_REAL (macro definition) of file simd.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:742: warning: Member GMX_SIMD4N_REAL_WIDTH (macro definition) of file simd.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:652: warning: Member Simd4NFloat (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:698: warning: Member Simd4NDouble (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:741: warning: Member Simd4NReal (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:512: warning: Member load(const std::enable_if_t< std::is_arithmetic_v< T >, T > *m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:518: warning: Member load(const AlignedArray< internal::SimdTraitsT< T >, N > &m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:536: warning: Member loadU(const std::enable_if_t< std::is_arithmetic_v< T >, T > *m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:542: warning: Member loadU(const AlignedArray< internal::SimdTraitsT< T >, N > &m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:623: warning: Member load(const internal::Simd4TraitsT< T > *m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:628: warning: Member loadU(const internal::Simd4TraitsT< T > *m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:657: warning: Member loadUNDuplicate4(const float *f) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:661: warning: Member load4DuplicateN(const float *f) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:665: warning: Member loadU4NOffset(const float *f, int) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:703: warning: Member loadUNDuplicate4(const double *f) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:707: warning: Member load4DuplicateN(const double *f) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:711: warning: Member loadU4NOffset(const double *f, int) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:340: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:374: warning: Member c_simdBestPairAlignment (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:479: warning: Member SimdTraitsT (typedef) of namespace gmx::internal is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:618: warning: Member Simd4TraitsT (typedef) of namespace gmx::internal is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/forcetable.h:79: warning: Member TableFormat (enumeration) of file forcetable.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp:175: warning: Member decideWhetherToUseGpusForPmeFft(const TaskTarget pmeFftTarget) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp:182: warning: Member canUseGpusForPme(const bool useGpuForNonbonded, const TaskTarget pmeTarget, const TaskTarget pmeFftTarget, const t_inputrec &inputrec, std::string *errorMessage) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp:126: warning: Member c_gpuBuildSyclWithoutGpuFft (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/resourcedivision.cpp:123: warning: Member nthreads_omp_faster_Nehalem (variable) of file resourcedivision.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/resourcedivision.cpp:124: warning: Member nthreads_omp_faster_Intel_AVX (variable) of file resourcedivision.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/resourcedivision.cpp:125: warning: Member nthreads_omp_faster_AMD_Ryzen (variable) of file resourcedivision.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/resourcedivision.cpp:132: warning: Member nthreads_omp_faster_gpu_fac (variable) of file resourcedivision.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/resourcedivision.cpp:142: warning: Member nthreads_omp_mpi_ok_max (variable) of file resourcedivision.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/resourcedivision.cpp:143: warning: Member nthreads_omp_mpi_ok_min_cpu (variable) of file resourcedivision.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/resourcedivision.cpp:144: warning: Member nthreads_omp_mpi_ok_min_gpu (variable) of file resourcedivision.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/resourcedivision.cpp:145: warning: Member nthreads_omp_mpi_target_max (variable) of file resourcedivision.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/resourcedivision.cpp:149: warning: Member c_maxAutoTmpiRanksPerGpu (variable) of file resourcedivision.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include/gromacs/timing/instrumentation.h:216: warning: Member traceRangeStart(gmx_unused const char *rangeName, gmx_unused int rangeId) (function) of file instrumentation.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include/gromacs/timing/instrumentation.h:217: warning: Member traceSubRangeStart(gmx_unused const char *rangeName, gmx_unused int rangeId) (function) of file instrumentation.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/trjconv.cpp:160: warning: Member DumpTestParameters (typedef) of namespace gmx::test::anonymous_namespace{trjconv.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:46: warning: Member def_bonded(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:51: warning: Member def_pair(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:56: warning: Member def_bondedt(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:61: warning: Member def_bondedtz(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:66: warning: Member def_angle(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:71: warning: Member def_dihedral(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:77: warning: Member def_dihedral_tabulated(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:82: warning: Member def_bond(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:87: warning: Member def_bondt(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:92: warning: Member def_bondnb(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:97: warning: Member def_vsite(const char *str, const char *lstr, int nra, int nrpa) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:102: warning: Member def_shk(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:107: warning: Member def_shkcb(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:112: warning: Member def_nb(const char *str, const char *lstr, int nra, int nrpa) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:117: warning: Member def_nofc(const char *str, const char *lstr) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:212: warning: Member gmx_mtop_atomloop_block_t (typedef) of file mtop_atomloops.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:216: warning: Member gmx_mtop_atomloop_block_init(const gmx_mtop_t &mtop) (function) of file mtop_atomloops.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:231: warning: Member gmx_mtop_atomloop_block_next(gmx_mtop_atomloop_block_t aloop, const t_atom **atom, int *nmol) (function) of file mtop_atomloops.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/index.cpp:72: warning: Member checkIndexGroup(TestReferenceChecker *checker, const IndexGroup &group) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/index.cpp:79: warning: Member checkBlocks(TestReferenceChecker *checker, ArrayRef< const IndexGroup > blocks) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/index.cpp:86: warning: Member compareBlocks(ArrayRef< const IndexGroup > one, ArrayRef< const IndexGroup > two) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/index.cpp:100: warning: Member checkFileMatch(TestReferenceChecker *checker, const std::string &fileName, const std::string &fullPath) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:198: warning: Member SimulationParticleTestParameters (typedef) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:130: warning: Member checkParticleValue(TestReferenceChecker *checker, bool haveBState, const T &valueA, const T &valueB, const std::string &fieldName) (function) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:143: warning: Member checkParticleMiscInfo(TestReferenceChecker *checker, ParticleType type, gmx::Index resind, int atomnumber, const std::string &elem) (function) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:156: warning: Member checkParticle(TestReferenceChecker *checker, const SimulationParticle &particle) (function) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:201: warning: Member testParticleMassOneState (variable) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:202: warning: Member testParticleMassTwoState (variable) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:203: warning: Member testParticleChargeOneState (variable) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:204: warning: Member testParticleChargeTwoState (variable) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:205: warning: Member testParticleTypeValueOneState (variable) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:206: warning: Member testParticleTypeValueTwoState (variable) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/symtab.cpp:332: warning: Member close_symtab(t_symtab gmx_unused *symtab) (function) of file symtab.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/dssp.cpp:76: warning: Member DsspTestParams (typedef) of namespace gmx::test::anonymous_namespace{dssp.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/gyrate.cpp:71: warning: Member GyrateTestParamsMerge (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/hbond.cpp:185: warning: Member c_maxHydrogensWithOxygen (variable) of namespace gmx::analysismodules::anonymous_namespace{hbond.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/hbond.cpp:187: warning: Member c_maxHydrogensWithNitrogen (variable) of namespace gmx::analysismodules::anonymous_namespace{hbond.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/hbond.cpp:189: warning: Member c_maxHydrogenBonds (variable) of namespace gmx::analysismodules::anonymous_namespace{hbond.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/hbond.cpp:71: warning: Member HbondTestParamsMerge (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/msd.cpp:99: warning: Member checkDiffusionCoefficientDataPoint(TestReferenceChecker *checker, const std::string &value) (function) of namespace gmx::test::anonymous_namespace{msd.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/scattering.cpp:71: warning: Member ScatteringTestDirectModeParams (typedef) of namespace gmx::test::anonymous_namespace{scattering.cpp} is not documented. warning: Included by graph for 'fatalerror.h' not generated, too many nodes (110), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:217: warning: Member gmx_call(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:218: warning: Member gmx_comm(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:219: warning: Member gmx_file(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:220: warning: Member gmx_impl(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:221: warning: Member gmx_incons(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:222: warning: Member gmx_input(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:223: warning: Member gmx_mem(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/fatalerror.h:224: warning: Member gmx_open(fn) (macro definition) of file fatalerror.h is not documented. warning: Included by graph for 'gmxmpi.h' not generated, too many nodes (62), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:64: warning: Member ivec[3] (typedef) of file iserializer.h is not documented. warning: Included by graph for 'logger.h' not generated, too many nodes (51), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:112: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:178: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:200: warning: Member toString(bool t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:204: warning: Member toString(int t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:208: warning: Member toString(int64_t t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:212: warning: Member toString(float t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:216: warning: Member toString(double t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:220: warning: Member toString(unsigned char t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:224: warning: Member toString(std::string t) (function) of namespace gmx is not documented. warning: Included by graph for 'textwriter.h' not generated, too many nodes (59), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp:80: warning: Member c_int16ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp:81: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp:82: warning: Member c_int32ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp:83: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp:84: warning: Member c_int64ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp:86: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp:87: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp:89: warning: Member c_intAndFloat32Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp:90: warning: Member c_intAndFloat64Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:85: warning: Member EXPECT_EQ(0, reinterpret_cast< std::size_t >(p) &this->mask(a)) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:86: warning: Member deallocate(p, 1000) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:93: warning: Member v(10) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:94: warning: Member EXPECT_EQ(0, reinterpret_cast< std::size_t >(v.data()) &this->mask(v.get_allocator())) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:99: warning: Member for(std::size_t i=1000;i<=10000;i+=1000) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:125: warning: Member v1(1) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:127: warning: Member EXPECT_NE(data, nullptr) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:128: warning: Member v2(std::move(v1)) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:129: warning: Member EXPECT_EQ(data, v2.data()) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:82: warning: Member a (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:83: warning: Member p (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:126: warning: Member data (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/cstringutil.cpp:103: warning: Member testInplace(F f, const char *input, const char *expectedOutput) (function) of namespace gmx::test::anonymous_namespace{cstringutil.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/enumerationhelpers.cpp:183: warning: Member Unsuitable (enumeration) of namespace gmx::test::anonymous_namespace{enumerationhelpers.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/scope_guard.cpp:61: warning: Member DeleterType (typedef) of namespace gmx::test::anonymous_namespace{scope_guard.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/scope_guard.cpp:79: warning: Member deleterSetter(int object) (function) of namespace gmx::test::anonymous_namespace{scope_guard.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/scope_guard.cpp:105: warning: Member makeGuard(int object, DeleterType deleter) (function) of namespace gmx::test::anonymous_namespace{scope_guard.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/stringutil.cpp:132: warning: Member formatString(gmx_fmtstr const char *fmt,...) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:401: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found warning: Included by graph for 'gmxpre.h' not generated, too many nodes (792), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:127: warning: Member NonbondedFlavor (typedef) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:128: warning: Member UpdateFlavor (typedef) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:129: warning: Member PmeFlavor (typedef) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:83: warning: Member ElectrostaticsFlavor (enumeration) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:97: warning: Member CouplingFlavor (enumeration) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:112: warning: Member OffloadFlavor (enumeration) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:131: warning: Member SeparatePmeRankFlavor (enumeration) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:90: warning: Member enumValueToString(const ElectrostaticsFlavor enumValue) (function) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:104: warning: Member enumValueToString(const CouplingFlavor enumValue) (function) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:119: warning: Member enumValueToString(const OffloadFlavor enumValue) (function) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:209: warning: Member nameOfMdpFlavor(const MdpFlavor mdpFlavor) (function) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:216: warning: Member nameOfRuntimeFlavor(const RuntimeFlavor runtimeFlavor) (function) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:301: warning: Member sc_mdpFlavors (variable) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:397: warning: Member sc_offloadFlavors (variable) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/normalmodes.cpp:171: warning: Member GTEST_ALLOW_UNINSTANTIATED_PARAMETERIZED_TEST(NormalModesTest) (function) of namespace gmx::test::anonymous_namespace{normalmodes.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pmetest.cpp:116: warning: Member PmeTestParameters (typedef) of namespace gmx::test::anonymous_namespace{pmetest.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pmetest.cpp:382: warning: Member c_reproducesEnergies (variable) of namespace gmx::test::anonymous_namespace{pmetest.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simple_mdrun.cpp:196: warning: Member GTEST_ALLOW_UNINSTANTIATED_PARAMETERIZED_TEST(SimpleMdrunTest) (function) of namespace gmx::test::anonymous_namespace{simple_mdrun.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.cpp:72: warning: Member runGrompp(SimulationRunner *runner, const std::vector< SimulationOptionTuple > &options) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.cpp:85: warning: Member runMdrun(SimulationRunner *runner, const std::vector< SimulationOptionTuple > &options) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.cpp:98: warning: Member compareEnergies(const std::string &edr1Name, const std::string &edr2Name, const EnergyTermsToCompare &energyTermsToCompare, const MaxNumFrames maxNumFrames) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.cpp:119: warning: Member compareTrajectories(const std::string &trajectory1Name, const std::string &trajectory2Name, const TrajectoryComparison &trajectoryComparison) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.h:62: warning: Member SimulationOptionTuple (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.cpp:72: warning: Member runGrompp(SimulationRunner *runner, const std::vector< SimulationOptionTuple > &options) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.cpp:85: warning: Member runMdrun(SimulationRunner *runner, const std::vector< SimulationOptionTuple > &options) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.cpp:98: warning: Member compareEnergies(const std::string &edr1Name, const std::string &edr2Name, const EnergyTermsToCompare &energyTermsToCompare, const MaxNumFrames maxNumFrames) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.cpp:119: warning: Member compareTrajectories(const std::string &trajectory1Name, const std::string &trajectory2Name, const TrajectoryComparison &trajectoryComparison) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/trajectorycomparison.cpp:425: warning: Member checkTrajectoryAgainstReferenceData(const std::string &trajectoryFilename, const TrajectoryComparison &trajectoryComparison, TestReferenceChecker *checker, MaxNumFrames maxNumFrames) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/trajectorycomparison.cpp:425: warning: Member checkTrajectoryAgainstReferenceData(const std::string &trajectoryFilename, const TrajectoryComparison &trajectoryComparison, TestReferenceChecker *checker, MaxNumFrames maxNumFrames) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/virtualsites.cpp:107: warning: Member VirtualSiteTestParams (typedef) of namespace gmx::test::anonymous_namespace{virtualsites.cpp} is not documented. warning: Included by graph for 'cmdlinetest.h' not generated, too many nodes (98), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. warning: Included by graph for 'refdata.h' not generated, too many nodes (113), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. warning: Included by graph for 'testasserts.h' not generated, too many nodes (200), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. warning: Included by graph for 'testfilemanager.h' not generated, too many nodes (90), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.1/src/testutils/refdata_xml.cpp:102: warning: Member getCDataChildNode(XMLNodePtr node) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/refdata_xml.cpp:112: warning: Member hasCDataContent(XMLNodePtr node) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/refdata_xml.cpp:340: warning: Member createElementAndContents(XMLElementPtr parentElement, const ReferenceDataEntry &entry) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/refdata_xml.cpp:253: warning: Member setIdAttribute(XMLElementPtr element, const std::string &id) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/refdata_xml.cpp:261: warning: Member createElement(XMLElementPtr parentElement, const ReferenceDataEntry &entry) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/refdata_xml.cpp:269: warning: Member createChildElements(XMLElementPtr parentElement, const ReferenceDataEntry &entry) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/refdata_xml.cpp:311: warning: Member createElementContents(XMLElementPtr element, const ReferenceDataEntry &entry) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/refdata_xml.cpp:346: warning: Member createRootElement(XMLDocumentPtr document) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::initOptions()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::optionsFinished()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::initAnalysis()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::initAfterFirstFrame()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::analyzeFrame()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::analyzeFrame()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::finishAnalysis()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::writeOutput()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::startFrames()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::startFrames()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::analyzeFrame()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::analyzeFrame()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::analyzeFrame()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::finishFrames()' for \ref command :0: warning: unable to resolve reference to 'gmx::EnergyAnalysisModule::finishFrames()' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/impl_reference/impl_reference_util_float.h:151: warning: unable to resolve reference to 'c_simdBestPairAlignmentFloat' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/impl_reference/impl_reference_util_float.h:152: warning: unable to resolve reference to 'c_simdBestPairAlignmentDouble' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/impl_reference/impl_reference_util_double.h:171: warning: @copydetails or @copydoc target 'c_simdBestPairAlignmentFloat' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:200: warning: Member toString(bool t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:204: warning: Member toString(int t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:208: warning: Member toString(int64_t t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:212: warning: Member toString(float t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:216: warning: Member toString(double t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:220: warning: Member toString(unsigned char t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:224: warning: Member toString(std::string t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:112: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:178: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:82: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:118: warning: @copybrief or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:401: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:118: warning: @copybrief or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:119: warning: @copydetails or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:184: warning: @copydetails or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:100: warning: @copydetails or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:144: warning: @copydetails or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:119: warning: @copydetails or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:112: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:113: warning: @copydetails or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/errorcodes.h:111: warning: explicit link request to 'eeUnknownError' could not be resolved /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:178: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:179: warning: @copydetails or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:401: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:402: warning: @copydetails or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:419: warning: @copydetails or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:82: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:83: warning: @copydetails or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:189: warning: @copydetails or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/selection/selection.h:36: warning: unable to resolve reference to 'sm_insolidangle' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/constraint_gpu_helpers.h:55: warning: Member AtomsAdjacencyListElement(int indexOfSecondConstrainedAtom, int indexOfConstraint, int signFactor) (function) of struct AtomsAdjacencyListElement is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/dlbtiming.h:215: warning: Member impl_ (variable) of class BalanceRegion is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_internal.h:115: warning: Member GMX_DISALLOW_COPY_MOVE_AND_ASSIGN(bonded_threading_t) (function) of struct bonded_threading_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_information.h:184: warning: Member gpuAwareMpiStatus (variable) of struct DeviceInformation is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/commrec.h:68: warning: Member bUse (variable) of struct gmx_nodecomm_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/commrec.h:69: warning: Member comm_intra (variable) of struct gmx_nodecomm_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/commrec.h:70: warning: Member rank_intra (variable) of struct gmx_nodecomm_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/commrec.h:71: warning: Member comm_inter (variable) of struct gmx_nodecomm_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_communication.h:121: warning: Member ewaldcoeff_q (variable) of struct gmx_pme_comm_n_box_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_communication.h:122: warning: Member ewaldcoeff_lj (variable) of struct gmx_pme_comm_n_box_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_communication.h:137: warning: Member vir_lj (variable) of struct gmx_pme_comm_vir_ene_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_communication.h:138: warning: Member energy_q (variable) of struct gmx_pme_comm_vir_ene_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_communication.h:139: warning: Member energy_lj (variable) of struct gmx_pme_comm_vir_ene_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_communication.h:140: warning: Member dvdlambda_q (variable) of struct gmx_pme_comm_vir_ene_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_pp_communication.h:141: warning: Member dvdlambda_lj (variable) of struct gmx_pme_comm_vir_ene_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_only.cpp:106: warning: Member gmx_pme_pp(MPI_Comm simulationCommunicator, std::vector< PpRanks > &&ppRanks) (function) of struct gmx_pme_pp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_only.cpp:113: warning: Member chargeB (variable) of struct gmx_pme_pp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_only.cpp:114: warning: Member sqrt_c6A (variable) of struct gmx_pme_pp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_only.cpp:115: warning: Member sqrt_c6B (variable) of struct gmx_pme_pp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_only.cpp:116: warning: Member sigmaA (variable) of struct gmx_pme_pp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_only.cpp:117: warning: Member sigmaB (variable) of struct gmx_pme_pp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_only.cpp:124: warning: Member stat (variable) of struct gmx_pme_pp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/replicaexchange.cpp:158: warning: Member cyclic (variable) of struct gmx_repl_ex is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/replicaexchange.cpp:159: warning: Member order (variable) of struct gmx_repl_ex is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/replicaexchange.cpp:160: warning: Member tmpswap (variable) of struct gmx_repl_ex is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/replicaexchange.cpp:161: warning: Member incycle (variable) of struct gmx_repl_ex is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/replicaexchange.cpp:162: warning: Member bEx (variable) of struct gmx_repl_ex is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/replicaexchange.cpp:168: warning: Member Epot (variable) of struct gmx_repl_ex is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/replicaexchange.cpp:169: warning: Member beta (variable) of struct gmx_repl_ex is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/replicaexchange.cpp:170: warning: Member Vol (variable) of struct gmx_repl_ex is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/replicaexchange.cpp:171: warning: Member de (variable) of struct gmx_repl_ex is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/grompp_impl.h:69: warning: Member aj() const (function) of class InteractionOfType is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/grompp_impl.h:70: warning: Member ak() const (function) of class InteractionOfType is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/grompp_impl.h:71: warning: Member al() const (function) of class InteractionOfType is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/grompp_impl.h:72: warning: Member am() const (function) of class InteractionOfType is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/grompp_impl.h:74: warning: Member c0() const (function) of class InteractionOfType is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/grompp_impl.h:75: warning: Member c1() const (function) of class InteractionOfType is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/grompp_impl.h:76: warning: Member c2() const (function) of class InteractionOfType is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/grompp_impl.h:78: warning: Member interactionTypeName() const (function) of class InteractionOfType is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_types_host.h:263: warning: Member useNvshmem (variable) of struct PmeGpu is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_types_host.h:265: warning: Member nvshmemParams (variable) of struct PmeGpu is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:175: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(PmeGpuProgramImpl) (function) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:114: warning: Member splineKernelSingle (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:115: warning: Member splineKernelThPerAtom4Single (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:116: warning: Member spreadKernelSingle (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:117: warning: Member spreadKernelThPerAtom4Single (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:118: warning: Member splineAndSpreadKernelSingle (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:119: warning: Member splineAndSpreadKernelThPerAtom4Single (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:120: warning: Member splineAndSpreadKernelWriteSplinesSingle (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:121: warning: Member splineAndSpreadKernelWriteSplinesThPerAtom4Single (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:122: warning: Member splineKernelDual (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:123: warning: Member splineKernelThPerAtom4Dual (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:124: warning: Member spreadKernelDual (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:125: warning: Member spreadKernelThPerAtom4Dual (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:126: warning: Member splineAndSpreadKernelDual (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:127: warning: Member splineAndSpreadKernelThPerAtom4Dual (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:128: warning: Member splineAndSpreadKernelWriteSplinesDual (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:129: warning: Member splineAndSpreadKernelWriteSplinesThPerAtom4Dual (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:142: warning: Member gatherKernelSingle (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:143: warning: Member gatherKernelThPerAtom4Single (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:144: warning: Member gatherKernelReadSplinesSingle (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:145: warning: Member gatherKernelReadSplinesThPerAtom4Single (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:146: warning: Member gatherKernelDual (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:147: warning: Member gatherKernelThPerAtom4Dual (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:148: warning: Member gatherKernelReadSplinesDual (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:149: warning: Member gatherKernelReadSplinesThPerAtom4Dual (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:159: warning: Member solveYZXKernelA (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:160: warning: Member solveXYZKernelA (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:161: warning: Member solveYZXEnergyKernelA (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:162: warning: Member solveXYZEnergyKernelA (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:163: warning: Member solveYZXKernelB (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:164: warning: Member solveXYZKernelB (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:165: warning: Member solveYZXEnergyKernelB (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:166: warning: Member solveXYZEnergyKernelB (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_program_impl.h:168: warning: Member nvshmemSignalKern (variable) of struct PmeGpuProgramImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/forcetable.h:88: warning: Member t_forcetable(TableInteraction interaction, TableFormat format) (function) of struct t_forcetable is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:453: warning: Member fudgeQQ (variable) of struct t_idef is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:459: warning: Member iparams_fbposres (variable) of struct t_idef is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:327: warning: Member iatoms (variable) of struct t_ilist is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:328: warning: Member nalloc (variable) of struct t_ilist is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/ifunc.h:105: warning: Member nrfpA (variable) of struct t_interaction_function is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:71: warning: Member bham (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:75: warning: Member harmonic (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:79: warning: Member linangle (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:83: warning: Member restraint (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:87: warning: Member cubic (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:91: warning: Member fene (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:95: warning: Member cross_bb (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:99: warning: Member cross_ba (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:103: warning: Member u_b (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:107: warning: Member qangle (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:111: warning: Member polarize (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:115: warning: Member anharm_polarize (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:119: warning: Member wpol (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:123: warning: Member thole (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:127: warning: Member lj (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:131: warning: Member lj14 (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:135: warning: Member ljc14 (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:139: warning: Member ljcnb (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:155: warning: Member constr (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:168: warning: Member morse (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:172: warning: Member posres (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:177: warning: Member fbposres (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:181: warning: Member rbdihs (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:185: warning: Member cbtdihs (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:189: warning: Member vsite (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:194: warning: Member vsiten (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:200: warning: Member disres (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:204: warning: Member dihres (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:209: warning: Member orires (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:215: warning: Member tab (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:219: warning: Member cmap (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/topology/idef.h:223: warning: Member generic (variable) of union t_iparams is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/fcdata.h:216: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(t_oriresdata) (function) of struct t_oriresdata is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:227: warning: Member fnTpr (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:227: warning: Member fnPullf (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:227: warning: Member fnCoordSel (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:229: warning: Member bPullf (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:230: warning: Member tmin (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:230: warning: Member tmax (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:242: warning: Member min (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:242: warning: Member max (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:242: warning: Member dz (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:243: warning: Member Temperature (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:259: warning: Member bBoundsOnly (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:270: warning: Member bTauIntGiven (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:281: warning: Member bHistEq (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:307: warning: Member bsMethod (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:310: warning: Member tauBootStrap (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:314: warning: Member histBootStrapBlockLength (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:320: warning: Member bs_verbose (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:326: warning: Member bTab (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:327: warning: Member tabX (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:327: warning: Member tabY (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:327: warning: Member tabMin (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:327: warning: Member tabMax (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:327: warning: Member tabDz (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/gmx_wham.cpp:328: warning: Member tabNbins (variable) of struct UmbrellaOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/vsite_parm.cpp:99: warning: Member aj() const (function) of class VsiteBondedInteraction is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/vsite_parm.cpp:100: warning: Member ak() const (function) of class VsiteBondedInteraction is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/vsite_parm.cpp:101: warning: Member al() const (function) of class VsiteBondedInteraction is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/vsite_parm.cpp:103: warning: Member parameterValue() const (function) of class VsiteBondedInteraction is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.h:71: warning: Member WarningHandler(bool allowWarnings, int maxNumberWarnings) (function) of class WarningHandler is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.h:89: warning: Member errorCount() const (function) of class WarningHandler is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.h:91: warning: Member warningCount() const (function) of class WarningHandler is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.h:93: warning: Member noteCount() const (function) of class WarningHandler is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/warninp.h:95: warning: Member maxWarningCount() const (function) of class WarningHandler is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/bonded.cpp:3057: warning: Member CmapForceStructure (typedef) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/bonded.cpp:3059: warning: Member processCmapForceComponent(const gmx::RVec a, const gmx::RVec b, const real df, const real gaa, const real fga, const real gbb, const real hgb, const int dim) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/bonded.cpp:3075: warning: Member applyCmapForceComponent(const gmx::RVec forceComponent) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/bonded.cpp:3086: warning: Member accumulateCmapForces(const rvec x[], rvec4 f[], rvec fshift[], const t_pbc *pbc, const gmx::RVec r_ij, const gmx::RVec r_kj, const gmx::RVec r_kl, const gmx::RVec a, const gmx::RVec b, gmx::RVec h, const real ra2r, const real rb2r, const real rgr, const real rg, const int ai, const int aj, const int ak, const int al, const real df, const int t1, const int t2) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/device_management_common.cpp:272: warning: Member operator()(const std::array< std::byte, N > &a) const noexcept (function) of struct anonymous_namespace{device_management_common.cpp}::HashAnArray is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:127: warning: Member NonbondedFlavor (typedef) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:128: warning: Member UpdateFlavor (typedef) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:129: warning: Member PmeFlavor (typedef) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:83: warning: Member ElectrostaticsFlavor (enumeration) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:97: warning: Member CouplingFlavor (enumeration) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:112: warning: Member OffloadFlavor (enumeration) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:131: warning: Member SeparatePmeRankFlavor (enumeration) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:90: warning: Member enumValueToString(const ElectrostaticsFlavor enumValue) (function) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:104: warning: Member enumValueToString(const CouplingFlavor enumValue) (function) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:119: warning: Member enumValueToString(const OffloadFlavor enumValue) (function) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:209: warning: Member nameOfMdpFlavor(const MdpFlavor mdpFlavor) (function) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:216: warning: Member nameOfRuntimeFlavor(const RuntimeFlavor runtimeFlavor) (function) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:301: warning: Member sc_mdpFlavors (variable) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:397: warning: Member sc_offloadFlavors (variable) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/minimize.cpp:953: warning: Member mdModulesNotifiers (variable) of class anonymous_namespace{minimize.cpp}::EnergyEvaluator is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:147: warning: Member AspartateStates (enumeration) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:169: warning: Member GlutamateStates (enumeration) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:191: warning: Member GlutamineStates (enumeration) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:213: warning: Member LysineStates (enumeration) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:234: warning: Member ArginineStates (enumeration) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:1300: warning: Member ChainSeparationType (enumeration) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:1562: warning: Member VSitesType (enumeration) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:1573: warning: Member WaterType (enumeration) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:1589: warning: Member MergeType (enumeration) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:127: warning: Member res2bb_notermini(const std::string &name, gmx::ArrayRef< const RtpRename > rr) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:139: warning: Member enumValueToLongString(HistidineStates enumValue) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:154: warning: Member enumValueToString(AspartateStates enumValue) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:161: warning: Member enumValueToLongString(AspartateStates enumValue) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:176: warning: Member enumValueToString(GlutamateStates enumValue) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:183: warning: Member enumValueToLongString(GlutamateStates enumValue) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:198: warning: Member enumValueToString(GlutamineStates enumValue) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:205: warning: Member enumValueToLongString(GlutamineStates enumValue) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:220: warning: Member enumValueToString(LysineStates enumValue) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:226: warning: Member enumValueToLongString(LysineStates enumValue) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:241: warning: Member enumValueToString(ArginineStates enumValue) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:248: warning: Member enumValueToLongString(ArginineStates enumValue) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:257: warning: Member select_res(int resnr, const char *title, gmx::ArrayRef< const RtpRename > rr) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:279: warning: Member get_asptp(int resnr, gmx::ArrayRef< const RtpRename > rr) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:284: warning: Member get_glutp(int resnr, gmx::ArrayRef< const RtpRename > rr) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:289: warning: Member get_glntp(int resnr, gmx::ArrayRef< const RtpRename > rr) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:294: warning: Member get_lystp(int resnr, gmx::ArrayRef< const RtpRename > rr) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:299: warning: Member get_argtp(int resnr, gmx::ArrayRef< const RtpRename > rr) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:304: warning: Member get_histp(int resnr, gmx::ArrayRef< const RtpRename > rr) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:309: warning: Member read_rtprename(const char *fname, FILE *fp, std::vector< RtpRename > *rtprename) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:367: warning: Member search_resrename(gmx::ArrayRef< const RtpRename > rr, const char *name, bool bStart, bool bEnd, bool bCompareFFRTPname) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:413: warning: Member rename_resrtp(t_atoms *pdba, int nterpairs, gmx::ArrayRef< const int > r_start, gmx::ArrayRef< const int > r_end, gmx::ArrayRef< const RtpRename > rr, t_symtab *symtab, bool bVerbose, const gmx::MDLogger &logger) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:471: warning: Member pdbres_to_gmxrtp(t_atoms *pdba) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:484: warning: Member rename_pdbres(t_atoms *pdba, const char *oldnm, const char *newnm, bool bFullCompare, t_symtab *symtab) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:579: warning: Member check_occupancy(t_atoms *atoms, const char *filename, bool bVerbose, const gmx::MDLogger &logger) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:642: warning: Member write_posres(const char *fn, t_atoms *pdba, real fc) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:671: warning: Member read_pdball(const char *inf, bool bOutput, const char *outf, char **title, t_atoms *atoms, rvec **x, PbcType *pbcType, matrix box, bool bRemoveH, t_symtab *symtab, const ResidueTypeMap &residueTypeMap, const char *watres, AtomProperties *aps, bool bVerbose) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:745: warning: Member process_chain(const gmx::MDLogger &logger, t_atoms *pdba, gmx::ArrayRef< gmx::RVec > x, bool bTrpU, bool bPheU, bool bTyrU, bool bLysMan, bool bAspMan, bool bGluMan, bool bHisMan, bool bArgMan, bool bGlnMan, real angle, real distance, t_symtab *symtab, gmx::ArrayRef< const RtpRename > rr) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:835: warning: Member pdbicomp(const t_pdbindex &a, const t_pdbindex &b) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:853: warning: Member sort_pdbatoms(gmx::ArrayRef< const PreprocessResidue > restp_chain, int natoms, t_atoms **pdbaptr, t_atoms **newPdbAtoms, std::vector< gmx::RVec > *x) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:939: warning: Member remove_duplicate_atoms(t_atoms *pdba, gmx::ArrayRef< gmx::RVec > x, bool bVerbose, const gmx::MDLogger &logger) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:1011: warning: Member checkResidueTypeSanity(t_atoms *pdba, int r0, int r1, const ResidueTypeMap &residueTypeMap) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:1085: warning: Member find_nc_ter(t_atoms *pdba, int r0, int r1, int *r_start, int *r_end, const ResidueTypeMap &residueTypeMap, const gmx::MDLogger &logger) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:1320: warning: Member modify_chain_numbers(t_atoms *pdba, ChainSeparationType chainSeparation, const gmx::MDLogger &logger) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:1444: warning: Member checkChainCyclicity(t_atoms *pdba, rvec *pdbx, int start_ter, int end_ter, gmx::ArrayRef< const PreprocessResidue > rtpFFDB, gmx::ArrayRef< const RtpRename > rr, real long_bond_dist_, real short_bond_dist_) (function) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:1309: warning: Member c_chainSeparationTypeNames (variable) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:1312: warning: Member c_chainSeparationTypeNotificationMessages (variable) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:1569: warning: Member c_vsitesTypeNames (variable) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:1585: warning: Member c_waterTypeNames (variable) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/pdb2gmx.cpp:1596: warning: Member c_mergeTypeNames (variable) of namespace anonymous_namespace{pdb2gmx.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_calculate_splines_sycl.h:74: warning: Member assertIsFinite(Float3 gmx_unused arg) (function) of namespace anonymous_namespace{pme_gpu_calculate_splines_sycl.h} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gpu_calculate_splines_sycl.h:82: warning: Member assertIsFinite(T gmx_unused arg) (function) of namespace anonymous_namespace{pme_gpu_calculate_splines_sycl.h} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/state.cpp:95: warning: Member c_currentVersion (variable) of namespace anonymous_namespace{state.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/state.cpp:200: warning: Member c_dfHistoryCurrentVersion (variable) of namespace anonymous_namespace{state.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md.h:55: warning: Member hid_t (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md.h:57: warning: Member herr_t (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:875: warning: Member mode (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:435: warning: Member GpuPairlistByLocality (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel_body.h:77: warning: Member FCiFloat3 (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/selection/selectionenums.h:82: warning: explicit link request to 'SelectionFlag' could not be resolved /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/oclraii.h:131: warning: Member ClCommandQueue (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/oclraii.h:132: warning: Member ClProgram (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/oclraii.h:133: warning: Member ClKernel (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md.h:59: warning: Member H5mdFileMode (enumeration) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/gpuhaloexchange_impl_gpu_sycl.cpp:63: warning: Member packSendBufKernel(Float3 *__restrict__ gm_dataPacked, const Float3 *__restrict__ gm_data, const int *__restrict__ gm_map, int mapSize, Float3 coordinateShift) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/gpuhaloexchange_impl_gpu_sycl.cpp:119: warning: Member launchPackSendBufKernel(const DeviceStream &deviceStream, int xSendSize, Args &&... args) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/gpuhaloexchange_impl_gpu_sycl.cpp:134: warning: Member launchUnpackRecvBufKernel(const DeviceStream &deviceStream, int fRecvSize, Args &&... args) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_cufftmp.cpp:102: warning: Member handleCufftError(cufftResult_t status, const char *msg) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_sycl_vkfft.cpp:258: warning: Member launchVkFft(const DeviceBuffer< float > &realGrid, const DeviceBuffer< float > &complexGrid, NativeQueue queue, gmx_fft_direction fftDirection, VkFFTApplication *application, VkFFTLaunchParams *launchParams) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:94: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:99: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:120: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:125: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/h5md_low_level_util.h:63: warning: Member throwUponH5mdError(const bool errorExists, const std::string &message) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/massrepartitioning.cpp:57: warning: Member smallestAtomMass(const gmx_mtop_t &mtop) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/simd_support.cpp:70: warning: Member simdString(SimdType s) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/simd_support.cpp:199: warning: Member simdCompiled() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_impl_gpu.cpp:67: warning: Member chooseSubGroupSizeForDevice(const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:878: warning: Member bondedKernel(sycl::handler &cgh, const BondedGpuKernelParameters &kernelParams, const DeviceBuffer< t_iatom > gm_iatoms_[numFTypesOnGpu], float *__restrict__ gm_vTot, const t_iparams *__restrict__ gm_forceParams_, const sycl::float4 *__restrict__ gm_xq_, Float3 *__restrict__ gm_f_, Float3 *__restrict__ gm_fShift_) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:1498: warning: Member do_force(FILE *log, const t_commrec *cr, const gmx_multisim_t *ms, const t_inputrec &inputrec, const MDModulesNotifiers &mdModulesNotifiers, Awh *awh, gmx_enfrot *enforcedRotation, ImdSession *imdSession, pull_t *pull_work, int64_t step, t_nrnb *nrnb, gmx_wallcycle *wcycle, const gmx_localtop_t *top, const matrix box, ArrayRefWithPadding< RVec > coordinates, ArrayRef< RVec > velocities, const history_t *hist, ForceBuffersView *force, tensor vir_force, const t_mdatoms *mdatoms, gmx_enerdata_t *enerd, ArrayRef< const real > lambda, t_forcerec *fr, const MdrunScheduleWorkload &runScheduleWork, VirtualSitesHandler *vsite, rvec mu_tot, double t, gmx_edsam *ed, CpuPpLongRangeNonbondeds *longRangeNonbondeds, const DDBalanceRegionHandler &ddBalanceRegionHandler) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/lincs_gpu_internal_sycl.cpp:452: warning: Member launchLincsKernel(const DeviceStream &deviceStream, const int numConstraintsThreads, Args &&... args) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:163: warning: Member sum_forces(ArrayRef< RVec > f, ArrayRef< const RVec > forceToAdd) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:176: warning: Member calc_virial(int start, int homenr, const rvec x[], const ForceWithShiftForces &forceWithShiftForces, tensor vir_part, const matrix box, t_nrnb *nrnb, const t_forcerec *fr, PbcType pbcType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:205: warning: Member pull_potential_wrapper(const t_commrec *cr, const t_inputrec &ir, const matrix box, ArrayRef< const RVec > x, const t_mdatoms *mdatoms, gmx_enerdata_t *enerd, pull_t *pull_work, const real *lambda, double t, gmx_wallcycle *wcycle) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:238: warning: Member pme_receive_force_ener(t_forcerec *fr, const t_commrec *cr, ForceWithVirial *forceWithVirial, gmx_enerdata_t *enerd, bool useGpuPmePpComms, bool receivePmeForceToGpu, gmx_wallcycle *wcycle) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:280: warning: Member print_large_forces(FILE *fp, const t_mdatoms *md, const t_commrec *cr, int64_t step, real forceTolerance, ArrayRef< const RVec > x, ArrayRef< const RVec > f) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:429: warning: Member do_nb_verlet(t_forcerec *fr, const interaction_const_t *ic, gmx_enerdata_t *enerd, const StepWorkload &stepWork, const InteractionLocality ilocality, const int clearF, const int64_t step, t_nrnb *nrnb, gmx_wallcycle *wcycle) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:476: warning: Member clearRVecs(ArrayRef< RVec > v, const bool useOpenmpThreading) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:942: warning: Member launchGpuEndOfStepTasks(nonbonded_verlet_t *nbv, ListedForcesGpu *listedForcesGpu, gmx_pme_t *pmedata, gmx_enerdata_t *enerd, const MdrunScheduleWorkload &runScheduleWork, int64_t step, gmx_wallcycle *wcycle) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:1108: warning: Member reduceAndUpdateMuTot(DipoleData *dipoleData, const t_commrec *cr, const bool haveFreeEnergy, ArrayRef< const real > lambda, rvec muTotal, const DDBalanceRegionHandler &ddBalanceRegionHandler) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp:759: warning: Member hasStartVelocityScaling() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp:768: warning: Member hasEndVelocityScaling() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp:775: warning: Member hasPositionScaling() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp:781: warning: Member hasParrinelloRahmanScaling() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp:907: warning: Member getConnection(Propagator< integrationStage > *propagator, const PropagatorTag &propagatorTag) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/pullelement.cpp:125: warning: Member doCheckpointData(CheckpointData< operation > *checkpointData, ArrayRef< double > previousStepCom) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:149: warning: Member copy_int_to_nbat_int(const int *a, int na, int na_round, const int *in, int fill, int *innb) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:289: warning: Member copyRVecToNbatXYZReal(int numAtoms, const rvec *x, real *xnb, int a0) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:330: warning: Member set_lj_parameter_data(nbnxn_atomdata_t::Params *params, gmx_bool bSIMD) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:472: warning: Member nbnxn_atomdata_params_init(const MDLogger &mdlog, nbnxn_atomdata_t::Params *params, const NbnxmKernelType kernelType, const std::optional< LJCombinationRule > &ljCombinationRule, const LJCombinationRule pmeLJCombinationRule, ArrayRef< const real > nbfp, const bool addFillerAtomType, const int numEnergyGroups) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:749: warning: Member copy_lj_to_nbat_lj_comb(ArrayRef< const real > ljparam_type, const int *type, int na, real *ljparam_at) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:766: warning: Member nbnxn_atomdata_set_atomtypes(nbnxn_atomdata_t::Params *params, const GridSet &gridSet, ArrayRef< const int > atomTypes) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:793: warning: Member nbnxn_atomdata_set_ljcombparams(nbnxn_atomdata_t::Params *params, const int XFormat, const GridSet &gridSet) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:838: warning: Member nbnxn_atomdata_set_charges(nbnxn_atomdata_t *nbat, const GridSet &gridSet, ArrayRef< const real > charges) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:896: warning: Member nbnxn_atomdata_mask_fep(nbnxn_atomdata_t *nbat, const GridSet &gridSet) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:938: warning: Member nbnxn_atomdata_set_energygroups(const GridSet &gridSet, ArrayRef< const int32_t > atomInfo, EnergyGroupsPerCluster *energyGroupsPerCluster) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:998: warning: Member getGridRange(const GridSet &gridSet, const AtomLocality locality) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:1028: warning: Member copyXToNbatXForGridPart(const Grid &grid, const Range< int > &columnRange, const rvec *coordinates, nbnxn_atomdata_t *nbat) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:1061: warning: Member copyXToNbatXForGridPartIndexed(const Grid &grid, const Range< int > &columnRange, ArrayRef< const int > atomIndices, const rvec *coordinates, nbnxn_atomdata_t *nbat) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:1139: warning: Member nbnxn_atomdata_clear_reals(ArrayRef< real > dest, int i0, int i1) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:1147: warning: Member nbnxn_atomdata_reduce_reals(real *gmx_restrict dest, gmx_bool bDestSet, const real **gmx_restrict src, int nsrc, int i0, int i1) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:1179: warning: Member nbnxn_atomdata_reduce_reals_simd(real gmx_unused *gmx_restrict dest, gmx_bool gmx_unused bDestSet, const gmx_unused real **gmx_restrict src, int gmx_unused nsrc, int gmx_unused i0, int gmx_unused i1) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:1223: warning: Member addNbatFXYZToFPart(const nbnxn_atomdata_output_t &out, const int a0, const int a1, const int *cellIndices, ArrayRef< RVec > forces) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.cpp:1363: warning: Member getAtomRange(const AtomLocality locality, const GridSet &gridSet) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/grid.cpp:151: warning: Member getMaxNumCells(const Grid::Geometry &geometry, const int numAtoms, const int numColumns) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gridset.cpp:171: warning: Member getGridOffset(ArrayRef< const Grid > grids, int gridIndex) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel_body.h:1320: warning: Member launchNbnxmKernelHelper(NbnxmGpu *nb, const StepWorkload &stepWork, InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:61: warning: Member launchNbnxmKernelHelper< false, false, false >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:62: warning: Member launchNbnxmKernelHelper< false, false, true >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:63: warning: Member launchNbnxmKernelHelper< false, true, true >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:64: warning: Member launchNbnxmKernelHelper< false, true, false >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:66: warning: Member launchNbnxmKernelHelper< true, false, false >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:67: warning: Member launchNbnxmKernelHelper< true, false, true >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:68: warning: Member launchNbnxmKernelHelper< true, true, true >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel.cpp:69: warning: Member launchNbnxmKernelHelper< true, true, false >(NbnxmGpu *nb, const StepWorkload &stepWork, const InteractionLocality iloc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_body.h:119: warning: Member fetchNbfpC6C12(const float2 *nbfpComb, int type) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_utils.h:85: warning: Member nb_any_internal(int predicate, int widx) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_utils.h:108: warning: Member numberOfKernelBlocksSanityCheck(int numSci, const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_utils.h:125: warning: Member requiredSharedMemorySize() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kerneldispatch.cpp:375: warning: Member accountFlops(t_nrnb *nrnb, const PairlistSet &pairlistSet, const nonbonded_verlet_t &nbv, const interaction_const_t &ic, const gmx::StepWorkload &stepWork) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_prune.cpp:148: warning: Member nbnxmRefPruneKernel< NbnxmKernelType::Cpu4x4_PlainC >(NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, ArrayRef< const RVec > shiftvec, real rlistInner) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_prune.cpp:153: warning: Member nbnxmRefPruneKernel< NbnxmKernelType::Cpu1x1_PlainC >(NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, ArrayRef< const RVec > shiftvec, real rlistInner) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:62: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:74: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:86: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:98: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:110: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:122: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:134: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:146: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:158: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:170: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:182: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:194: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:206: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:218: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:230: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:242: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:254: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:266: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:278: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:290: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:302: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:314: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:326: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:338: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:350: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:362: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:374: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:386: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:398: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:410: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:423: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:435: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:447: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:459: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:471: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:483: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:495: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:507: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:519: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:531: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:543: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:555: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:567: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:579: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:591: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:603: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:615: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:627: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:639: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:651: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:663: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:675: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:687: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:699: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:711: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:723: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:735: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:747: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:759: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:771: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:784: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:796: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:808: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:820: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:832: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:844: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:856: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:868: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:880: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:892: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:904: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:916: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:928: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:940: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:952: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:964: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:976: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:988: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1000: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1012: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1024: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1036: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1048: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1060: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1072: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1084: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1096: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1108: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1120: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h:1132: warning: Member nbnxmKernelSimd< KernelLayout::r2xMM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:62: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:74: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:86: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:98: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:110: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:122: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:134: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:146: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:158: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:170: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:182: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:194: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:206: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:218: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:230: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:242: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:254: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:266: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:278: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:290: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:302: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:314: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:326: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:338: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:350: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:362: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:374: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:386: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:398: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:410: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::None >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:423: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:435: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:447: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:459: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:471: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:483: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:495: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:507: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:519: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:531: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:543: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:555: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:567: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:579: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:591: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:603: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:615: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:627: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:639: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:651: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:663: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:675: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:687: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:699: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:711: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:723: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:735: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:747: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:759: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:771: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::System >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:784: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:796: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:808: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:820: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:832: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:844: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::RF, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:856: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:868: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:880: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:892: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:904: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:916: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:928: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:940: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:952: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:964: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:976: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:988: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldTabulated, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1000: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1012: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1024: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1036: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1048: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1060: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::No, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1072: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::Geometric, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1084: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::LorentzBerthelot, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1096: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1108: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::ForceSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1120: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotSwitch, LJEwald::None, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h:1132: warning: Member nbnxmKernelSimd< KernelLayout::r4xM, KernelCoulombType::EwaldAnalytical, VdwCutoffCheck::Yes, LJCombinationRule::None, InteractionModifiers::PotShift, LJEwald::CombGeometric, EnergyOutput::GroupPairs >(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:122: warning: Member isGpuKernelType(const NbnxmKernelType kernelType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_setup.cpp:261: warning: Member nbnxmKernelTypeToName(NbnxmKernelType kernelType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:149: warning: Member isGpuSpecificPairlist(const PairlistType pairlistType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:269: warning: Member sc_gpuPairlistHasSplitJCluster(const PairlistType pairlistType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_buffer_ops.cpp:65: warning: Member nbnxn_gpu_x_to_nbat_x(const Grid &grid, NbnxmGpu *nb, DeviceBuffer< RVec > d_x, GpuEventSynchronizer *xReadyOnDevice, const AtomLocality locality, int gridId, int numColumnsMax, bool mustInsertNonLocalDependency) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:95: warning: Member init_ewald_coulomb_force_table(const EwaldCorrectionTables &tables, NBParamGpu *nbp, const DeviceContext &deviceContext, const DeviceStream &deviceStream) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:114: warning: Member useTabulatedEwaldByDefault(const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:148: warning: Member nbnxn_gpu_pick_ewald_kernel_type(const interaction_const_t &ic, const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:198: warning: Member set_cutoff_parameters(NBParamGpu *nbp, const interaction_const_t &ic, const PairlistParams &listParams) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:248: warning: Member init_timings(gmx_wallclock_gpu_nbnxn_t *t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:297: warning: Member nbnxmGpuPickVdwKernelType(const interaction_const_t &ic, LJCombinationRule ljCombinationRule) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:351: warning: Member nbnxmGpuPickElectrostaticsKernelType(const interaction_const_t &ic, const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:437: warning: Member initializeGpuLists(bool localAndNonLocal) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:448: warning: Member gpu_init(const DeviceStreamManager &deviceStreamManager, const interaction_const_t *ic, const PairlistParams &listParams, const nbnxn_atomdata_t *nbat, const bool bLocalAndNonlocal) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:512: warning: Member gpu_pme_loadbal_update_param(nonbonded_verlet_t *nbv, const interaction_const_t &ic) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:530: warning: Member gpu_upload_shiftvec(NbnxmGpu *nb, const nbnxn_atomdata_t *nbatom) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:691: warning: Member gpu_init_atomdata(NbnxmGpu *nb, const nbnxn_atomdata_t *nbat) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:794: warning: Member gpu_clear_outputs(NbnxmGpu *nb, bool computeVirial) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:825: warning: Member gpu_is_kernel_ewald_analytical(const NbnxmGpu *nb) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:831: warning: Member setupGpuShortRangeWorkLow(NbnxmGpu *nb, const ListedForcesGpu *listedForcesGpu, const InteractionLocality iLocality) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:844: warning: Member haveGpuShortRangeWork(const NbnxmGpu *nb, const InteractionLocality interactionLocality) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:984: warning: Member nbnxnInsertNonlocalGpuDependency(NbnxmGpu *nb, const InteractionLocality interactionLocality) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:1079: warning: Member nbnxn_gpu_init_x_to_nbat_x(const GridSet &gridSet, NbnxmGpu *gpu_nbv) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:1261: warning: Member gpuGetNBAtomData(NbnxmGpu *nb) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:1267: warning: Member gpu_get_f(NbnxmGpu *nb) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:90: warning: Member constexpr(doCalcEnergies) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:104: warning: Member c_useSimdGpuClusterPairDistance(const PairlistType layoutType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:121: warning: Member sizeNeededForBufferFlags(const int numAtoms) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:127: warning: Member resizeAndZeroBufferFlags(std::vector< gmx_bitmask_t > *flags, const int numAtoms) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:142: warning: Member listRangeForBoundingBoxToGridCell(real rlist, const GridDimensions &gridDims) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:154: warning: Member listRangeForGridCellToGridCell(real rlist, const GridDimensions &iGridDims, const GridDimensions &jGridDims) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:166: warning: Member get_cell_range(real b0, real b1, const GridDimensions &jGridDims, real d2, real rlist, int *cf, int *cl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:194: warning: Member clusterpairInRangePlainC(const NbnxmPairlistGpuWork &work, const int si, const int csj, const int jCoordStride, const real *x_j, const real rlist2) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:346: warning: Member clusterpairInRange(const NbnxmPairlistGpuWork &work, const int si, const int csj, const int jCoordStride, const real *x_j, const real rlist2) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:414: warning: Member createGpuPairlists(int numLists) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:494: warning: Member print_nblist_statistics(FILE *fp, const NbnxnPairlistCpu &nbl, const GridSet &gridSet, const real rl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:552: warning: Member print_nblist_statistics(FILE *fp, const NbnxnPairlistGpu &nbl, const GridSet &gridSet, const real rl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:633: warning: Member get_exclusion_mask(NbnxnPairlistGpu *nbl, int cjPacked, int warp) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:656: warning: Member setSelfAndNewtonExclusionsGpu(NbnxnPairlistGpu *nbl, const int cjPackedIndex, const int jOffsetInGroup, const int iClusterInCell) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:696: warning: Member makeClusterListSimple(const Grid &jGrid, NbnxnPairlistCpu *nbl, int icluster, int jclusterFirst, int jclusterLast, bool excludeSubDiagonal, const real *gmx_restrict x_j, real rlist2, float rbb2, int *gmx_restrict numDistanceChecks) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:817: warning: Member make_cluster_list_supersub(const Grid &iGrid, const Grid &jGrid, NbnxnPairlistGpu *nbl, const int sci, const int scj, const bool excludeSubDiagonal, const int stride, const real *x, const real rlist2, const float rbb2, int *numDistanceChecks) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:969: warning: Member numContiguousJClusters(const int cjIndexStart, const int cjIndexEnd, const JClusterListType &cjList) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1024: warning: Member findJClusterInJList(int jCluster, const JListRanges &ranges, const JClusterListType &cjList) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1065: warning: Member setExclusionsForIEntry(const GridSet &gridSet, NbnxnPairlistCpu *nbl, bool diagRemoved, int na_cj_2log, const ListOfLists< int > &exclusions) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1135: warning: Member getCoordinate(const nbnxn_atomdata_t &nbat, const int a) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1260: warning: Member make_fep_list(ArrayRef< const int > atomIndices, const nbnxn_atomdata_t *nbat, NbnxnPairlistCpu *nbl, bool bDiagRemoved, const real shx, const real shy, const real shz, const real gmx_unused rlist_fep2, const Grid &iGrid, const Grid &jGrid, t_nblist *nlist) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1438: warning: Member cj_mod_cjPacked(int cj) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1445: warning: Member cj_to_cjPacked(int cj) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1452: warning: Member a_mod_wj(int a) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1459: warning: Member make_fep_list(ArrayRef< const int > atomIndices, const nbnxn_atomdata_t *nbat, NbnxnPairlistGpu *nbl, bool bDiagRemoved, real shx, real shy, real shz, real rlist_fep2, const Grid &iGrid, const Grid &jGrid, t_nblist *nlist) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1606: warning: Member setExclusionsForIEntry(const GridSet &gridSet, NbnxnPairlistGpu *nbl, bool diagRemoved, int gmx_unused na_cj_2log, const ListOfLists< int > &exclusions) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1710: warning: Member addNewIEntry(NbnxnPairlistCpu *nbl, int ci, int shift, int flags) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1724: warning: Member addNewIEntry(NbnxnPairlistGpu *nbl, int sci, int shift, int gmx_unused flags) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1738: warning: Member sort_cj_excl(nbnxn_cj_t *cj, int ncj, NbnxmPairlistCpuWork *work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1770: warning: Member closeIEntry(NbnxnPairlistCpu *nbl, int gmx_unused sp_max_av, bool gmx_unused progBal, float gmx_unused nsp_tot_est, int gmx_unused thread, int gmx_unused nthread) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1815: warning: Member split_sci_entry(NbnxnPairlistGpu *nbl, int nsp_target_av, bool progBal, float nsp_tot_est, int thread, int nthread) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1897: warning: Member closeIEntry(NbnxnPairlistGpu *nbl, int nsp_max_av, bool progBal, float nsp_tot_est, int thread, int nthread) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1927: warning: Member sync_work(NbnxnPairlistCpu gmx_unused *nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1933: warning: Member sync_work(NbnxnPairlistGpu *nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1939: warning: Member clear_pairlist(NbnxnPairlistCpu *nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1952: warning: Member clear_pairlist(NbnxnPairlistGpu *nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1961: warning: Member set_icell_bb_simple(ArrayRef< const BoundingBox > bb, int ci, const RVec &shift, BoundingBox *bb_ci) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1973: warning: Member set_icell_bb(const Grid &iGrid, int ci, const RVec &shift, NbnxmPairlistCpuWork *work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2006: warning: Member set_icell_bb_supersub(ArrayRef< const BoundingBox > bb, int ci, const RVec &shift, BoundingBox *bb_ci) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2016: warning: Member set_icell_bb(const Grid &iGrid, int ci, const RVec &shift, NbnxmPairlistGpuWork *work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2029: warning: Member icellSetXSimple(int ci, const RVec &shift, int stride, const real *x, NbnxmPairlistCpuWork::IClusterData *iClusterData) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2052: warning: Member icell_set_x(int ci, const RVec &shift, int stride, const real *x, const ClusterDistanceKernelType kernelType, NbnxmPairlistCpuWork *work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2085: warning: Member icell_set_x(int ci, const RVec &shift, int stride, const real *x, ClusterDistanceKernelType, NbnxmPairlistGpuWork *work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2129: warning: Member minimum_subgrid_size_xy(const Grid &grid) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2145: warning: Member effective_buffer_1x1_vs_MxN(const Grid &iGrid, const Grid &jGrid) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2171: warning: Member nonlocal_vol2(const gmx::DomdecZones &zones, const rvec ls, real r) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2214: warning: Member get_nsubpair_target(const GridSet &gridSet, const InteractionLocality iloc, const real rlist, const int min_ci_balanced, int *nsubpair_target, float *nsubpair_tot_est) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2313: warning: Member print_nblist_ci_cj(FILE *fp, const NbnxnPairlistCpu &nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2328: warning: Member print_nblist_sci_cj(FILE *fp, const NbnxnPairlistGpu &nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2364: warning: Member combine_nblists(ArrayRef< const NbnxnPairlistGpu > nbls, NbnxnPairlistGpu *nblc) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2438: warning: Member balance_fep_lists(ArrayRef< std::unique_ptr< t_nblist > > fepLists, ArrayRef< PairsearchWork > work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2526: warning: Member next_ci(const Grid &grid, int nth, int ci_block, int *ci_x, int *ci_y, int *ci_b, int *ci) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2559: warning: Member boundingbox_only_distance2(const GridDimensions &iGridDims, const GridDimensions &jGridDims, real rlist, bool simple, const PairlistType layoutType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2597: warning: Member get_ci_block_size(const Grid &iGrid, const bool haveMultipleDomains, const int numLists) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2654: warning: Member getBufferFlagShift(int numAtomsPerCluster) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2665: warning: Member makeClusterListWrapper(NbnxnPairlistCpu *nbl, const Grid gmx_unused &iGrid, const int ci, const Grid &jGrid, const int firstCell, const int lastCell, const bool excludeSubDiagonal, const nbnxn_atomdata_t *nbat, const real rlist2, const real rbb2, const ClusterDistanceKernelType kernelType, int *numDistanceChecks) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2704: warning: Member makeClusterListWrapper(NbnxnPairlistGpu *nbl, const Grid &gmx_unused iGrid, const int ci, const Grid &jGrid, const int firstCell, const int lastCell, const bool excludeSubDiagonal, const nbnxn_atomdata_t *nbat, const real rlist2, const real rbb2, ClusterDistanceKernelType gmx_unused kernelType, int *numDistanceChecks) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2724: warning: Member getNumSimpleJClustersInList(const NbnxnPairlistCpu &nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2729: warning: Member getNumSimpleJClustersInList(const gmx_unused NbnxnPairlistGpu &nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2734: warning: Member incrementNumSimpleJClustersInList(NbnxnPairlistCpu *nbl, int ncj_old_j) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2740: warning: Member incrementNumSimpleJClustersInList(NbnxnPairlistGpu gmx_unused *nbl, int gmx_unused ncj_old_j) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2744: warning: Member checkListSizeConsistency(const NbnxnPairlistCpu &nbl, const bool haveFreeEnergy) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2752: warning: Member checkListSizeConsistency(const NbnxnPairlistGpu gmx_unused &nbl, bool gmx_unused haveFreeEnergy) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2758: warning: Member setBufferFlags(const NbnxnPairlistCpu &nbl, const int ncj_old_j, const int gridj_flag_shift, gmx_bitmask_t *gridj_flag, const int th) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2775: warning: Member setBufferFlags(const NbnxnPairlistGpu gmx_unused &nbl, int gmx_unused ncj_old_j, int gmx_unused gridj_flag_shift, gmx_bitmask_t gmx_unused *gridj_flag, int gmx_unused th) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:2786: warning: Member nbnxn_make_pairlist_part(const GridSet &gridSet, const Grid &iGrid, const Grid &jGrid, PairsearchWork *work, const nbnxn_atomdata_t *nbat, const ListOfLists< int > &exclusions, real rlist, const PairlistType pairlistType, int ci_block, bool bFBufferFlag, int nsubpair_max, bool progBal, float nsubpair_tot_est, int th, int nth, T *nbl, t_nblist *nbl_fep) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3304: warning: Member reduce_buffer_flags(ArrayRef< PairsearchWork > searchWork, int nsrc, ArrayRef< gmx_bitmask_t > dest) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3318: warning: Member print_reduction_cost(ArrayRef< const gmx_bitmask_t > flags, int nout) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3372: warning: Member copySelectedListRange(const nbnxn_ci_t *gmx_restrict srcCi, const NbnxnPairlistCpu *gmx_restrict src, NbnxnPairlistCpu *gmx_restrict dest, gmx_bitmask_t *flag, int iFlagShift, int jFlagShift, int t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3408: warning: Member countClusterpairs(ArrayRef< const NbnxnPairlistCpu > pairlists) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3430: warning: Member rebalanceSimpleLists(ArrayRef< const NbnxnPairlistCpu > srcSet, ArrayRef< NbnxnPairlistCpu > destSet, ArrayRef< PairsearchWork > searchWork) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3505: warning: Member checkRebalanceSimpleLists(ArrayRef< const NbnxnPairlistCpu > lists) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3539: warning: Member sort_sci(NbnxnPairlistGpu *nbl) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3594: warning: Member getIZoneRange(const GridSet::DomainSetup &domainSetup, const InteractionLocality locality) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3614: warning: Member getJZoneRange(const gmx::DomdecZones *ddZones, const InteractionLocality locality, const int iZone) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:3636: warning: Member getGridList(ArrayRef< const Grid > grids, const Range< int > &ddZoneRange) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:73: warning: Member sc_iClusterSizeSimd() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:82: warning: Member sc_jClusterSizeSimd() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:252: warning: Member setICellCoordinatesSimd4xM(int gmx_unused ci, const RVec gmx_unused &shift, int gmx_unused stride, const real gmx_unused *x, NbnxmPairlistCpuWork gmx_unused *work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:265: warning: Member setICellCoordinatesSimd2xMM(int gmx_unused ci, const RVec gmx_unused &shift, int gmx_unused stride, const real gmx_unused *x, NbnxmPairlistCpuWork gmx_unused *work) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:504: warning: Member makeClusterListSimd4xM(const Grid gmx_unused &jGrid, NbnxnPairlistCpu gmx_unused *nbl, int gmx_unused icluster, int gmx_unused firstCell, int gmx_unused lastCell, bool gmx_unused excludeSubDiagonal, const real gmx_unused *gmx_restrict x_j, real gmx_unused rlist2, float gmx_unused rbb2, int gmx_unused *gmx_restrict numDistanceChecks) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_simd_kernel.cpp:523: warning: Member makeClusterListSimd2xMM(const Grid gmx_unused &jGrid, NbnxnPairlistCpu gmx_unused *nbl, int gmx_unused icluster, int gmx_unused firstCell, int gmx_unused lastCell, bool gmx_unused excludeSubDiagonal, const real gmx_unused *gmx_restrict x_j, real gmx_unused rlist2, float gmx_unused rbb2, int gmx_unused *gmx_restrict numDistanceChecks) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl.cpp:256: warning: Member launchSciSortOnGpu(GpuPairlist *plist, const int maxWorkGroupSize, const DeviceStream &deviceStream) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl.cpp:228: warning: Member launchPrefixSumKernel(sycl::queue &q, GpuPairlistSorting *sorting) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl.cpp:241: warning: Member launchBucketSortKernel(sycl::queue &q, GpuPairlist *plist) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel.cpp:53: warning: Member getNbnxmSubGroupSize(const DeviceInformation &deviceInfo, PairlistType layoutType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel.cpp:104: warning: Member launchNbnxmKernel(NbnxmGpu *nb, const gmx::StepWorkload &stepWork, const InteractionLocality iloc, bool doPrune) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/sycl/nbnxm_sycl_kernel_utils.h:58: warning: Member sc_superClInteractionMask(const PairlistType layoutType) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectioncollection.cpp:978: warning: Member swap(SelectionCollection &lhs, SelectionCollection &rhs) noexcept (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp:175: warning: Member decideWhetherToUseGpusForPmeFft(const TaskTarget pmeFftTarget) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp:182: warning: Member canUseGpusForPme(const bool useGpuForNonbonded, const TaskTarget pmeTarget, const TaskTarget pmeFftTarget, const t_inputrec &inputrec, std::string *errorMessage) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:112: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:178: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/stringutil.cpp:132: warning: Member formatString(gmx_fmtstr const char *fmt,...) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:401: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:82: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:118: warning: @copybrief or @copydoc target 'contains(const std::string &str, const char *substr)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinput.h:120: warning: Member globalSimulationState(const SimulationInput &) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinput.h:121: warning: Member applyGlobalInputRecord(const SimulationInput &, t_inputrec *) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinput.h:122: warning: Member applyGlobalTopology(const SimulationInput &, gmx_mtop_t *) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:200: warning: Member toString(bool t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:204: warning: Member toString(int t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:208: warning: Member toString(int64_t t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:212: warning: Member toString(float t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:216: warning: Member toString(double t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:220: warning: Member toString(unsigned char t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:224: warning: Member toString(std::string t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/vec.h:625: warning: Member norm2(T *v) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarsoptions.cpp:87: warning: Member colvarsConfig (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:161: warning: Member c_disableAlternatingWait (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/nosehooverchains.cpp:67: warning: Member nhcUsageNames (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gpu_types_common.h:88: warning: Member c_sciSortingItemsPerThread (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gpu_types_common.h:463: warning: Member elecEwald (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gpu_types_common.h:466: warning: Member elecEwaldTab (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gpu_types_common.h:469: warning: Member ljEwald (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_data_mgmt.cpp:76: warning: Member gpu_min_ci_balanced_factor (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_body.h:574: warning: Member nbparam (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_body.h:574: warning: Member plist (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_utils.h:70: warning: Member c_subWarp (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_kernel_utils.h:82: warning: Member c_fbufStride (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.cpp:59: warning: Member refPairlistLayoutType (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.cpp:61: warning: Member c_clSize (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_geometry.cpp:49: warning: Member c_nbnxnRlistIncreaseOutsideFactor (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:56: warning: Member epsilon (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:59: warning: Member sigma6 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:60: warning: Member c6 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:61: warning: Member c12 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:63: warning: Member return (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:69: warning: Member repulsionShift (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:70: warning: Member rVdwSwitch (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:73: warning: Member rInv (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:74: warning: Member r2 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:75: warning: Member fInvR (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:76: warning: Member eLJ (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:80: warning: Member dispShiftV3 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:81: warning: Member repuShiftV2 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:82: warning: Member repuShiftV3 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:84: warning: Member r (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:85: warning: Member rSwitch (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_kernel_utils.h:104: warning: Member typeI (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:119: warning: Member c_pbcShiftBackward (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.cpp:1224: warning: Member max_nrj_fep (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include/gromacs/pbcutil/ishift.h:55: warning: Member c_centralShiftIndex (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include/gromacs/pbcutil/ishift.h:56: warning: Member c_numShiftVectors (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp:126: warning: Member c_gpuBuildSyclWithoutGpuFft (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:83: warning: Member c_angstrom (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:84: warning: Member c_kilo (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:85: warning: Member c_nano (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:86: warning: Member c_pico (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:87: warning: Member c_nm2A (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:88: warning: Member c_cal2Joule (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:89: warning: Member c_electronCharge (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:91: warning: Member c_amu (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:92: warning: Member c_boltzmann (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:93: warning: Member c_avogadro (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:94: warning: Member c_universalGasConstant (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:95: warning: Member c_boltz (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:96: warning: Member c_faraday (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:97: warning: Member c_planck1 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:98: warning: Member c_planck (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:100: warning: Member c_epsilon0Si (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:102: warning: Member c_epsilon0 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:105: warning: Member c_speedOfLight (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:107: warning: Member c_rydberg (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:109: warning: Member c_one4PiEps0 (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:114: warning: Member c_barMdunits (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:115: warning: Member c_presfac (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:120: warning: Member c_debye2Enm (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:121: warning: Member c_enm2Debye (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:125: warning: Member c_fieldfac (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:128: warning: Member c_hartree2Kj (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:129: warning: Member c_bohr2Nm (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:130: warning: Member c_hartreeBohr2Md (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:132: warning: Member c_rad2Deg (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/math/units.h:133: warning: Member c_deg2Rad (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:787: warning: Member CompileTimeStringJoin_v (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:64: warning: Member sc_atomInfo_HasPerturbedCharge (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:65: warning: Member sc_atomInfo_Exclusion (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:66: warning: Member sc_atomInfo_Constraint (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:67: warning: Member sc_atomInfo_Settle (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:68: warning: Member sc_atomInfo_BondCommunication (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:69: warning: Member sc_atomInfo_HasVdw (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:70: warning: Member sc_atomInfo_HasCharge (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:71: warning: Member sc_atomInfo_IsFillerParticle (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:53: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:54: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:55: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:56: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:57: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJ_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:58: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:59: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:60: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:61: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:62: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJ_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:63: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:64: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:65: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:66: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:68: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:69: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:70: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:71: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:72: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:73: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:74: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:75: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:76: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:77: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:78: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:79: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:80: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:81: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:82: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:84: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:85: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:86: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:87: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:88: warning: Member nbnxn_kernel_1x1_ElecRF_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:89: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:90: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:91: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:92: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:93: warning: Member nbnxn_kernel_1x1_ElecQSTab_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:94: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:95: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:96: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:97: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_1x1.h:98: warning: Member nbnxn_kernel_1x1_ElecQSTabTwinCut_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:54: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:55: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:56: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:57: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:58: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJ_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:59: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:60: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:61: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:62: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:63: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJ_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:64: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJFsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:65: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJPsw_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:66: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombGeom_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:67: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombLB_F_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:69: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:70: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:71: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:72: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:73: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:74: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:75: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:76: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:77: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:78: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:79: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJ_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:80: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJFsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:81: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJPsw_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:82: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:83: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombLB_VF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:85: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:86: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:87: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:88: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:89: warning: Member nbnxn_kernel_4x4_ElecRF_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:90: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:91: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:92: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:93: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:94: warning: Member nbnxn_kernel_4x4_ElecQSTab_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:95: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJ_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:96: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJFsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:97: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJPsw_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:98: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/kernels_reference/kernel_ref_4x4.h:99: warning: Member nbnxn_kernel_4x4_ElecQSTabTwinCut_VdwLJEwCombLB_VgrpF_ref (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include/gromacs/pbcutil/ishift.h:44: warning: Member c_dBoxY (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include/gromacs/pbcutil/ishift.h:45: warning: Member c_dBoxX (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:340: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:374: warning: Member c_simdBestPairAlignment (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:652: warning: Member Simd4NFloat (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:698: warning: Member Simd4NDouble (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:741: warning: Member Simd4NReal (typedef) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:512: warning: Member load(const std::enable_if_t< std::is_arithmetic_v< T >, T > *m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:518: warning: Member load(const AlignedArray< internal::SimdTraitsT< T >, N > &m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:536: warning: Member loadU(const std::enable_if_t< std::is_arithmetic_v< T >, T > *m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:542: warning: Member loadU(const AlignedArray< internal::SimdTraitsT< T >, N > &m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:623: warning: Member load(const internal::Simd4TraitsT< T > *m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:628: warning: Member loadU(const internal::Simd4TraitsT< T > *m) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:657: warning: Member loadUNDuplicate4(const float *f) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:661: warning: Member load4DuplicateN(const float *f) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:665: warning: Member loadU4NOffset(const float *f, int) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:703: warning: Member loadUNDuplicate4(const double *f) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:707: warning: Member load4DuplicateN(const double *f) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:711: warning: Member loadU4NOffset(const double *f, int) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:305: warning: unable to resolve reference to 'SimdIBool' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:340: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:352: warning: unable to resolve reference to 'SimdBool' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:353: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:353: warning: unable to resolve reference to 'SimdIBool' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:354: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:356: warning: unable to resolve reference to 'cvtB2IB' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:356: warning: unable to resolve reference to 'cvtIB2B' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/sim_util.cpp:593: warning: argument 'wcycle' from the argument list of gmx::computeSpecialForces has multiple @param documentation sections /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/correlationhistory.h:61: warning: unable to resolve reference to 'updateCorrelationGridHistory' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:99: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:100: warning: @copydetails or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:94: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:95: warning: @copydetails or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:125: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:126: warning: @copydetails or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:120: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:121: warning: @copydetails or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainerwithsections.h:107: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainerWithSections) (function) of class gmx::IOptionsContainerWithSections is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainer.h:143: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainer) (function) of class gmx::IOptionsContainer is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:256: warning: Member GromacsException(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:257: warning: Member GromacsException(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:258: warning: Member operator=(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:259: warning: Member operator=(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/options/basicoptionstorage.h:73: warning: Member formatSingleValue(const bool &value) const override (function) of class gmx::BooleanOptionStorage is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionstoragetemplate.h:321: warning: Member normalizeValues(const std::vector< Any > &values) const override (function) of class OptionStorageTemplateSimple< bool > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/booltype.h:72: warning: Member value_ (variable) of struct gmx::BoolType is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_force_sender_gpu_impl.h:74: warning: Member flag (variable) of struct gmx::CacheLineAlignedFlag is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_tuning.cpp:446: warning: Member mtop (variable) of struct gmx::CalcVerletBufferParameters is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_tuning.cpp:447: warning: Member effectiveAtomDensity (variable) of struct gmx::CalcVerletBufferParameters is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_tuning.cpp:448: warning: Member inputrec (variable) of struct gmx::CalcVerletBufferParameters is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_tuning.cpp:449: warning: Member pressureTolerance (variable) of struct gmx::CalcVerletBufferParameters is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_tuning.cpp:450: warning: Member listSetup (variable) of struct gmx::CalcVerletBufferParameters is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_tuning.cpp:451: warning: Member useGpuList (variable) of struct gmx::CalcVerletBufferParameters is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist_tuning.cpp:452: warning: Member mtsFactor (variable) of struct gmx::CalcVerletBufferParameters is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:256: warning: Member GromacsException(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:257: warning: Member GromacsException(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:258: warning: Member operator=(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:259: warning: Member operator=(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/clfftinitializer.h:96: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(ClfftInitializer) (function) of class gmx::ClfftInitializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarproxygromacs.h:85: warning: Member gmxPbc_ (variable) of class gmx::ColvarProxyGromacs is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarproxygromacs.h:88: warning: Member logger_ (variable) of class gmx::ColvarProxyGromacs is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarproxygromacs.h:95: warning: Member rng_ (variable) of class gmx::ColvarProxyGromacs is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarproxygromacs.h:96: warning: Member normalDistribution_ (variable) of class gmx::ColvarProxyGromacs is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarproxygromacs.h:85: warning: Member gmxPbc_ (variable) of class gmx::ColvarProxyGromacs is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarproxygromacs.h:88: warning: Member logger_ (variable) of class gmx::ColvarProxyGromacs is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarproxygromacs.h:95: warning: Member rng_ (variable) of class gmx::ColvarProxyGromacs is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarproxygromacs.h:96: warning: Member normalDistribution_ (variable) of class gmx::ColvarProxyGromacs is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarproxygromacs.h:85: warning: Member gmxPbc_ (variable) of class gmx::ColvarProxyGromacs is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarproxygromacs.h:88: warning: Member logger_ (variable) of class gmx::ColvarProxyGromacs is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarproxygromacs.h:95: warning: Member rng_ (variable) of class gmx::ColvarProxyGromacs is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/colvarproxygromacs.h:96: warning: Member normalDistribution_ (variable) of class gmx::ColvarProxyGromacs is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:765: warning: Member impl() noexcept (function) of struct gmx::CompileTimeStringJoin is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:781: warning: Member stringArray (variable) of struct gmx::CompileTimeStringJoin is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:783: warning: Member value (variable) of struct gmx::CompileTimeStringJoin is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scattering-debye.h:104: warning: Member getIntensity(size_t qi) (function) of class gmx::ComputeDebyeScattering is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/computeglobalselement.cpp:392: warning: Member getElementPointerImpl(LegacySimulatorData *legacySimulatorData, ModularSimulatorAlgorithmBuilderHelper *builderHelper, StatePropagatorData *statePropagatorData, EnergyData *energyData, FreeEnergyPerturbationData *freeEnergyPerturbationData, GlobalCommunicationHelper *globalCommunicationHelper, ObservablesReducer *observablesReducer) (function) of class gmx::ComputeGlobalsElement is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/computeglobalselement.cpp:426: warning: Member getElementPointerImpl(LegacySimulatorData *simulator, ModularSimulatorAlgorithmBuilderHelper *builderHelper, StatePropagatorData *statePropagatorData, EnergyData *energyData, FreeEnergyPerturbationData *freeEnergyPerturbationData, GlobalCommunicationHelper *globalCommunicationHelper, ObservablesReducer *observablesReducer) (function) of class gmx::ComputeGlobalsElement is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/mdmodulesnotifiers.h:173: warning: Member coordinates_ (variable) of struct gmx::CoordinatesAndBoxPreprocessed is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/mdmodulesnotifiers.h:174: warning: Member box_ (variable) of struct gmx::CoordinatesAndBoxPreprocessed is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/mdmodulesnotifiers.h:175: warning: Member pbc_ (variable) of struct gmx::CoordinatesAndBoxPreprocessed is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/coordstate.h:86: warning: found documented return type for gmx::CoordState::sampleUmbrellaGridpoint that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_coulomb_functions.h:134: warning: Member CoulombCalculator(const interaction_const_t &ic) (function) of class gmx::CoulombCalculator< KernelCoulombType::EwaldAnalytical > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_coulomb_functions.h:145: warning: Member force(const std::array< SimdReal, nR > &rSquaredV, const std::array< SimdReal, nR > gmx_unused &dummyRInvV, const std::array< SimdReal, nR > &rInvExclV, const std::array< SimdBool, nR > &withinCutoffV) (function) of class gmx::CoulombCalculator< KernelCoulombType::EwaldAnalytical > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_coulomb_functions.h:194: warning: Member CoulombCalculator(const interaction_const_t &ic) (function) of class gmx::CoulombCalculator< KernelCoulombType::EwaldTabulated > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_coulomb_functions.h:83: warning: Member CoulombCalculator(const interaction_const_t &ic) (function) of class gmx::CoulombCalculator< KernelCoulombType::RF > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_diagonal_masker.h:106: warning: Member DiagonalMasker(const nbnxn_atomdata_t::SimdMasks &simdMasks) (function) of class gmx::DiagonalMasker< nR, kernelLayout, KernelLayoutClusterRatio::JSizeEqualsISize > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_diagonal_masker.h:132: warning: Member DiagonalMasker(const nbnxn_atomdata_t::SimdMasks &simdMasks) (function) of class gmx::DiagonalMasker< nR, kernelLayout, KernelLayoutClusterRatio::JSizeIsDoubleISize > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_diagonal_masker.h:165: warning: Member DiagonalMasker(const nbnxn_atomdata_t::SimdMasks &simdMasks) (function) of class gmx::DiagonalMasker< nR, kernelLayout, KernelLayoutClusterRatio::JSizeIsHalfISize > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_zones.h:104: warning: Member DomdecZones(ArrayRef< const int > ddDims) (function) of class gmx::DomdecZones is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/options/basicoptionstorage.h:134: warning: Member formatSingleValue(const double &value) const override (function) of class gmx::DoubleOptionStorage is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionstoragetemplate.h:321: warning: Member normalizeValues(const std::vector< Any > &values) const override (function) of class OptionStorageTemplateSimple< double > is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:256: warning: Member GromacsException(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:257: warning: Member GromacsException(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:258: warning: Member operator=(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:259: warning: Member operator=(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:334: warning: Member value (variable) of class gmx::EnumClassSuitsEnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:251: warning: Member const_iterator (typedef) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:252: warning: Member reverse_iterator (typedef) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:253: warning: Member const_reverse_iterator (typedef) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:275: warning: Member const_pointer (typedef) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:230: warning: Member operator[](const std::size_t arrayIndex) const (function) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:236: warning: Member operator[](const EnumType enumIndex) (function) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:241: warning: Member operator[](const EnumType enumIndex) const (function) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:259: warning: Member end() (function) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:260: warning: Member begin() const (function) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:261: warning: Member end() const (function) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:267: warning: Member rend() (function) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:268: warning: Member rbegin() const (function) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:269: warning: Member rend() const (function) of struct gmx::EnumerationArray is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/enumerationhelpers.h:182: warning: Member end() const (function) of class gmx::EnumerationWrapper is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/options/basicoptionstorage.h:236: warning: Member formatSingleValue(const int &value) const override (function) of class gmx::EnumOptionStorage is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionstoragetemplate.h:321: warning: Member normalizeValues(const std::vector< Any > &values) const override (function) of class OptionStorageTemplateSimple< int > is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:441: warning: Member operator()(const std::string &lhs, const std::string &rhs) const (function) of class gmx::EqualCaseInsensitive is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:87: warning: Member IExceptionInfo(const IExceptionInfo &)=default (function) of class gmx::internal::IExceptionInfo is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:88: warning: Member IExceptionInfo(IExceptionInfo &&) noexcept=default (function) of class gmx::internal::IExceptionInfo is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:89: warning: Member operator=(const IExceptionInfo &)=default (function) of class gmx::internal::IExceptionInfo is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:90: warning: Member operator=(IExceptionInfo &&) noexcept=default (function) of class gmx::internal::IExceptionInfo is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:256: warning: Member GromacsException(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:257: warning: Member GromacsException(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:258: warning: Member operator=(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:259: warning: Member operator=(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:126: warning: Member doUShortArray(unsigned short *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:133: warning: Member doIntArray(int *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:140: warning: Member doInt32Array(int32_t *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:147: warning: Member doInt64Array(int64_t *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:154: warning: Member doFloatArray(float *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:161: warning: Member doDoubleArray(double *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:168: warning: Member doRealArray(real *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:175: warning: Member doIvecArray(ivec *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoptionstorage.h:74: warning: Member formatSingleValue(const std::string &value) const override (function) of class gmx::FileNameOptionStorage is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionstoragetemplate.h:321: warning: Member normalizeValues(const std::vector< Any > &values) const override (function) of class OptionStorageTemplateSimple< std::string > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/options/basicoptionstorage.h:162: warning: Member formatSingleValue(const float &value) const override (function) of class gmx::FloatOptionStorage is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionstoragetemplate.h:321: warning: Member normalizeValues(const std::vector< Any > &values) const override (function) of class OptionStorageTemplateSimple< float > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/iforceprovider.h:112: warning: Member homenr_ (variable) of class gmx::ForceProviderInput is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/iforceprovider.h:113: warning: Member chargeA_ (variable) of class gmx::ForceProviderInput is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/iforceprovider.h:114: warning: Member massT_ (variable) of class gmx::ForceProviderInput is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_zones.h:80: warning: Member x0 (variable) of struct gmx::gmx_domdec_zone_size_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_zones.h:82: warning: Member x1 (variable) of struct gmx::gmx_domdec_zone_size_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_zones.h:84: warning: Member bb_x0 (variable) of struct gmx::gmx_domdec_zone_size_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domdec_zones.h:86: warning: Member bb_x1 (variable) of struct gmx::gmx_domdec_zone_size_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_hip_rocfft.cpp:180: warning: Member complexGrid_ (variable) of class gmx::Gpu3dFft::ImplHipRocfft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_hip_rocfft.cpp:181: warning: Member pmeStream_ (variable) of class gmx::Gpu3dFft::ImplHipRocfft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_hip_vkfft.cpp:105: warning: Member configuration_ (variable) of class gmx::Gpu3dFft::ImplHipVkFft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_hip_vkfft.cpp:106: warning: Member application_ (variable) of class gmx::Gpu3dFft::ImplHipVkFft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_hip_vkfft.cpp:107: warning: Member bufferSize_ (variable) of class gmx::Gpu3dFft::ImplHipVkFft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_hip_vkfft.cpp:108: warning: Member inputBufferSize_ (variable) of class gmx::Gpu3dFft::ImplHipVkFft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_hip_vkfft.cpp:109: warning: Member deviceStream_ (variable) of class gmx::Gpu3dFft::ImplHipVkFft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_hip_vkfft.cpp:111: warning: Member realGrid_ (variable) of class gmx::Gpu3dFft::ImplHipVkFft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_ocl_vkfft.cpp:106: warning: Member configuration_ (variable) of class gmx::Gpu3dFft::ImplOclVkfft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_ocl_vkfft.cpp:107: warning: Member application_ (variable) of class gmx::Gpu3dFft::ImplOclVkfft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_ocl_vkfft.cpp:108: warning: Member launchParams_ (variable) of class gmx::Gpu3dFft::ImplOclVkfft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_ocl_vkfft.cpp:109: warning: Member bufferSize_ (variable) of class gmx::Gpu3dFft::ImplOclVkfft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_ocl_vkfft.cpp:110: warning: Member inputBufferSize_ (variable) of class gmx::Gpu3dFft::ImplOclVkfft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_ocl_vkfft.cpp:111: warning: Member context_ (variable) of class gmx::Gpu3dFft::ImplOclVkfft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_ocl_vkfft.cpp:112: warning: Member device_ (variable) of class gmx::Gpu3dFft::ImplOclVkfft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_ocl_vkfft.cpp:113: warning: Member commandQueue_ (variable) of class gmx::Gpu3dFft::ImplOclVkfft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_ocl_vkfft.cpp:115: warning: Member realGrid_ (variable) of class gmx::Gpu3dFft::ImplOclVkfft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_sycl_rocfft.cpp:237: warning: Member complexGrid_ (variable) of class gmx::Gpu3dFft::ImplSyclRocfft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_sycl_vkfft.cpp:124: warning: Member configuration_ (variable) of class gmx::Gpu3dFft::ImplSyclVkfft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_sycl_vkfft.cpp:125: warning: Member application_ (variable) of class gmx::Gpu3dFft::ImplSyclVkfft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_sycl_vkfft.cpp:126: warning: Member launchParams_ (variable) of class gmx::Gpu3dFft::ImplSyclVkfft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_sycl_vkfft.cpp:127: warning: Member bufferSize_ (variable) of class gmx::Gpu3dFft::ImplSyclVkfft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_sycl_vkfft.cpp:128: warning: Member inputBufferSize_ (variable) of class gmx::Gpu3dFft::ImplSyclVkfft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_sycl_vkfft.cpp:129: warning: Member queue_device_ (variable) of class gmx::Gpu3dFft::ImplSyclVkfft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_sycl_vkfft.cpp:131: warning: Member realGrid_ (variable) of class gmx::Gpu3dFft::ImplSyclVkfft::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/gpuforcereduction.h:125: warning: Member registerForcesReadyNvshmemFlags(DeviceBuffer< uint64_t > syncObj) (function) of class gmx::GpuForceReduction is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/gpuhaloexchange.h:105: warning: Member GpuHaloExchange(GpuHaloExchange &&source) noexcept (function) of class gmx::GpuHaloExchange is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/gpuhaloexchange.h:106: warning: Member operator=(GpuHaloExchange &&source) noexcept (function) of class gmx::GpuHaloExchange is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/gridset.h:137: warning: Member setNonLocalGrid(const int gridIndex, const int ddZone, const GridDimensions &gridDimensions, ArrayRef< const std::pair< int, int > > columns, ArrayRef< const int32_t > atomInfo, ArrayRef< const RVec > x, nbnxn_atomdata_t *nbat) (function) of class gmx::GridSet is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:256: warning: Member GromacsException(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:257: warning: Member GromacsException(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:258: warning: Member operator=(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:259: warning: Member operator=(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/haloexchange.h:93: warning: Member HaloExchange(PbcType pbcType) (function) of class gmx::HaloExchange is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:256: warning: Member GromacsException(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:257: warning: Member GromacsException(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:258: warning: Member operator=(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:259: warning: Member operator=(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotmodel.h:76: warning: Member prepareAtomNumbers(std::vector< int > &)=0 (function) of class gmx::INNPotModel is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotmodel.h:77: warning: Member prepareBox(matrix &)=0 (function) of class gmx::INNPotModel is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotmodel.h:78: warning: Member preparePbcType(PbcType &)=0 (function) of class gmx::INNPotModel is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/options/basicoptionstorage.h:115: warning: Member formatSingleValue(const int64_t &value) const override (function) of class gmx::Int64OptionStorage is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionstoragetemplate.h:321: warning: Member normalizeValues(const std::vector< Any > &values) const override (function) of class OptionStorageTemplateSimple< int64_t > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/options/basicoptionstorage.h:95: warning: Member formatSingleValue(const int &value) const override (function) of class gmx::IntegerOptionStorage is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionstoragetemplate.h:321: warning: Member normalizeValues(const std::vector< Any > &values) const override (function) of class OptionStorageTemplateSimple< int > is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:256: warning: Member GromacsException(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:257: warning: Member GromacsException(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:258: warning: Member operator=(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:259: warning: Member operator=(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:256: warning: Member GromacsException(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:257: warning: Member GromacsException(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:258: warning: Member operator=(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:259: warning: Member operator=(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainer.h:143: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainer) (function) of class gmx::IOptionsContainer is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainerwithsections.h:107: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainerWithSections) (function) of class gmx::IOptionsContainerWithSections is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainer.h:143: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainer) (function) of class gmx::IOptionsContainer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:86: warning: Member doUChar(unsigned char *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:87: warning: Member doChar(char *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:88: warning: Member doUShort(unsigned short *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:89: warning: Member doInt(int *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:90: warning: Member doInt32(int32_t *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:91: warning: Member doInt64(int64_t *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:92: warning: Member doFloat(float *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:93: warning: Member doDouble(double *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:94: warning: Member doReal(real *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:95: warning: Member doIvec(ivec *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:96: warning: Member doRvec(rvec *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:97: warning: Member doString(std::string *value)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:98: warning: Member doOpaque(char *data, std::size_t size)=0 (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:112: warning: Member doCharArray(char *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:119: warning: Member doUCharArray(unsigned char *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:126: warning: Member doUShortArray(unsigned short *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:133: warning: Member doIntArray(int *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:140: warning: Member doInt32Array(int32_t *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:147: warning: Member doInt64Array(int64_t *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:154: warning: Member doFloatArray(float *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:161: warning: Member doDoubleArray(double *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:168: warning: Member doRealArray(real *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:175: warning: Member doIvecArray(ivec *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/iserializer.h:182: warning: Member doRvecArray(rvec *values, int elements) (function) of class gmx::ISerializer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:146: warning: Member value (variable) of struct gmx::IsSerializableEnum is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:133: warning: Member value (variable) of struct gmx::IsSerializableType is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:155: warning: Member ddrank_opt_choices[static_cast< int >(DdRankOrder::Count)+1] (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:160: warning: Member dddlb_opt_choices[static_cast< int >(DlbOption::Count)+1] (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:165: warning: Member thread_aff_opt_choices[static_cast< int >(ThreadAffinity::Count)+1] (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:170: warning: Member nbpu_opt_choices[5] (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:171: warning: Member pme_opt_choices[5] (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:172: warning: Member pme_fft_opt_choices[5] (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:173: warning: Member bonded_opt_choices[5] (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:174: warning: Member update_opt_choices[5] (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:175: warning: Member devicesSelectedByUser (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:176: warning: Member userGpuTaskAssignment (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:179: warning: Member imdOptions (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/legacymdrunoptions.h:181: warning: Member pa[48] (variable) of class gmx::LegacyMdrunOptions is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_lennardjones_functions.h:328: warning: Member LennardJonesCalculator(const interaction_const_t &ic) (function) of class gmx::LennardJonesCalculator< calculateEnergies, InteractionModifiers::ForceSwitch > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_lennardjones_functions.h:488: warning: Member LennardJonesCalculator(const interaction_const_t &ic) (function) of class gmx::LennardJonesCalculator< calculateEnergies, InteractionModifiers::PotSwitch > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_lennardjones_functions.h:175: warning: Member LennardJonesCalculator(const interaction_const_t gmx_unused &ic) (function) of class gmx::LennardJonesCalculator< false, InteractionModifiers::PotShift > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_lennardjones_functions.h:205: warning: Member forceSigmaEpsilon(const std::array< SimdReal, inputSize > &rInvV, const std::array< SimdBool, interactSize > &interactV, SimdBool *withinCutoffV, const std::array< SimdReal, nR > &sigmaV, const std::array< SimdReal, nR > &epsilonV, SimdReal sixth, SimdReal twelfth, std::array< SimdReal, nR > &frLJV, std::array< SimdReal, vljvSize > &vLJV) (function) of class gmx::LennardJonesCalculator< false, InteractionModifiers::PotShift > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_lennardjones_functions.h:227: warning: Member LennardJonesCalculator(const interaction_const_t &ic) (function) of class gmx::LennardJonesCalculator< true, InteractionModifiers::PotShift > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_lennardjones_functions.h:266: warning: Member forceSigmaEpsilon(const std::array< SimdReal, inputSize > &rInvV, const std::array< SimdBool, interactSize > &interactV, SimdBool *withinCutoffV, const std::array< SimdReal, nR > &sigmaV, const std::array< SimdReal, nR > &epsilonV, SimdReal sixth, SimdReal twelfth, std::array< SimdReal, nR > &frLJV, std::array< SimdReal, vljvSize > &vLJV) (function) of class gmx::LennardJonesCalculator< true, InteractionModifiers::PotShift > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/lincs.cpp:226: warning: Member tmpncc (variable) of class gmx::Lincs is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/lincs.cpp:227: warning: Member tmp1 (variable) of class gmx::Lincs is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/lincs.cpp:228: warning: Member tmp2 (variable) of class gmx::Lincs is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/lincs.cpp:229: warning: Member tmp3 (variable) of class gmx::Lincs is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/lincs.cpp:230: warning: Member tmp4 (variable) of class gmx::Lincs is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/mdgraph_gpu_impl.h:146: warning: Member Graph (typedef) of class gmx::MdGpuGraph::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/mdgraph_gpu_impl.h:147: warning: Member GraphInstance (typedef) of class gmx::MdGpuGraph::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/mdmodulesnotifiers.h:91: warning: Member MDModulesAtomsRedistributedSignal(const matrix box, gmx::ArrayRef< const RVec > x) (function) of struct gmx::MDModulesAtomsRedistributedSignal is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/runner.h:148: warning: Member operator=(Mdrunner &&handle) noexcept (function) of class gmx::Mdrunner is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/runner.h:394: warning: Member operator=(MdrunnerBuilder &&builder) noexcept (function) of class gmx::MdrunnerBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/message_string_collector.h:67: warning: Member MessageStringCollector(MessageStringCollector &&) noexcept (function) of class gmx::MessageStringCollector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/message_string_collector.h:68: warning: Member operator=(MessageStringCollector &&) noexcept (function) of class gmx::MessageStringCollector is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:256: warning: Member GromacsException(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:257: warning: Member GromacsException(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:258: warning: Member operator=(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:259: warning: Member operator=(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:256: warning: Member GromacsException(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:257: warning: Member GromacsException(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:258: warning: Member operator=(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:259: warning: Member operator=(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h:149: warning: Member kernel_noener_noprune_ptr[c_numElecTypes][c_numVdwTypes] (variable) of struct gmx::NbnxmGpu is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h:150: warning: Member kernel_ener_noprune_ptr[c_numElecTypes][c_numVdwTypes] (variable) of struct gmx::NbnxmGpu is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h:151: warning: Member kernel_noener_prune_ptr[c_numElecTypes][c_numVdwTypes] (variable) of struct gmx::NbnxmGpu is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h:152: warning: Member kernel_ener_prune_ptr[c_numElecTypes][c_numVdwTypes] (variable) of struct gmx::NbnxmGpu is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h:162: warning: Member kernel_memset_f (variable) of struct gmx::NbnxmGpu is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h:163: warning: Member kernel_memset_f2 (variable) of struct gmx::NbnxmGpu is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h:164: warning: Member kernel_memset_f3 (variable) of struct gmx::NbnxmGpu is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlistwork.h:62: warning: Member NbnxmPairlistCpuWork(const int iClusterSize) (function) of struct gmx::NbnxmPairlistCpuWork is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlistwork.h:67: warning: Member IClusterData(const int iClusterSize) (function) of struct gmx::NbnxmPairlistCpuWork::IClusterData is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.h:184: warning: Member nbnxn_atomdata_t(PinningPolicy pinningPolicy) (function) of struct gmx::nbnxn_atomdata_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/atomdata.h:224: warning: Member SimdMasks(NbnxmKernelType kernelType) (function) of struct gmx::nbnxn_atomdata_t::SimdMasks is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.h:286: warning: Member NbnxnPairlistCpu(int iClusterSize) (function) of struct gmx::NbnxnPairlistCpu is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotforceprovider.h:65: warning: Member NNPotForceProvider(const NNPotParameters &, const MDLogger *logger) (function) of class gmx::NNPotForceProvider is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotoptions.h:108: warning: Member modelNeedsInput(const std::string &input) const (function) of struct gmx::NNPotParameters is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/nnpotoptions.h:103: warning: Member numAtoms_ (variable) of struct gmx::NNPotParameters is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm.h:406: warning: Member setupFepThreadedForceBuffer(int numAtomsForce) (function) of struct gmx::nonbonded_verlet_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm.h:417: warning: Member localGrid() const (function) of struct gmx::nonbonded_verlet_t is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm.h:419: warning: Member setNonLocalGrid(int gridIndex, int ddZone, const GridDimensions &gridDimensions, ArrayRef< const std::pair< int, int > > columns, ArrayRef< const int32_t > atomInfo, ArrayRef< const RVec > x) (function) of struct gmx::nonbonded_verlet_t is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:256: warning: Member GromacsException(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:257: warning: Member GromacsException(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:258: warning: Member operator=(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:259: warning: Member operator=(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainerwithsections.h:107: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainerWithSections) (function) of class gmx::IOptionsContainerWithSections is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainer.h:143: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainer) (function) of class gmx::IOptionsContainer is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainerwithsections.h:107: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainerWithSections) (function) of class gmx::IOptionsContainerWithSections is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainer.h:143: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainer) (function) of class gmx::IOptionsContainer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairlist.h:237: warning: Member PackedJClusterList(const PinningPolicy pinningPolicy) (function) of class gmx::PackedJClusterList is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:218: warning: Member allocator_type (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:219: warning: Member size_type (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:220: warning: Member reference (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:221: warning: Member const_reference (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:222: warning: Member storage_type (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:223: warning: Member pointer (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:224: warning: Member const_pointer (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:225: warning: Member iterator (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:226: warning: Member const_iterator (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:227: warning: Member difference_type (typedef) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:351: warning: Member data() const noexcept (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:353: warning: Member begin() (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:354: warning: Member end() (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:356: warning: Member cbegin() (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:357: warning: Member cend() (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:359: warning: Member begin() const (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:360: warning: Member end() const (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:362: warning: Member cbegin() const (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/paddedvector.h:363: warning: Member cend() const (function) of class gmx::PaddedVector is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/pairsearch.h:216: warning: Member setNonLocalGrid(int gridIndex, int zone, const GridDimensions &gridDimensions, ArrayRef< const std::pair< int, int > > columns, ArrayRef< const int32_t > atomInfo, ArrayRef< const RVec > x, nbnxn_atomdata_t *nbat) (function) of class gmx::PairSearch is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:256: warning: Member GromacsException(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:257: warning: Member GromacsException(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:258: warning: Member operator=(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:259: warning: Member operator=(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_force_sender_gpu.h:112: warning: Member waitForEvents() (function) of class gmx::PmeForceSenderGpu is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_force_sender_gpu_impl.h:138: warning: Member waitForEvents() (function) of class gmx::PmeForceSenderGpu::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmmforceprovider.h:69: warning: Member QMMMForceProvider(const QMMMParameters ¶meters, const LocalAtomSet &localQMAtomSet, const LocalAtomSet &localMMAtomSet, PbcType pbcType, const MDLogger &logger) (function) of class gmx::QMMMForceProvider is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/qmmmtypes.h:142: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(QMMMParameters) (function) of struct gmx::QMMMParameters is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/range.h:75: warning: Member iterator_category (typedef) of struct gmx::Range::iterator is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/range.h:76: warning: Member difference_type (typedef) of struct gmx::Range::iterator is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/range.h:77: warning: Member value_type (typedef) of struct gmx::Range::iterator is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/range.h:78: warning: Member pointer (typedef) of struct gmx::Range::iterator is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/range.h:79: warning: Member reference (typedef) of struct gmx::Range::iterator is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:256: warning: Member GromacsException(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:257: warning: Member GromacsException(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:258: warning: Member operator=(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:259: warning: Member operator=(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainerwithsections.h:107: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainerWithSections) (function) of class gmx::IOptionsContainerWithSections is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainer.h:143: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainer) (function) of class gmx::IOptionsContainer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/manager.h:90: warning: Member operator=(const RestraintManager &)=default (function) of class gmx::RestraintManager is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/manager.h:91: warning: Member RestraintManager(RestraintManager &&) noexcept=default (function) of class gmx::RestraintManager is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/manager.h:92: warning: Member operator=(RestraintManager &&) noexcept=default (function) of class gmx::RestraintManager is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/restraintmdmodule_impl.h:287: warning: Member operator=(RestraintMDModuleImpl &&) noexcept=default (function) of class gmx::RestraintMDModuleImpl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scattering-debye.h:104: warning: Member getIntensity(size_t qi) (function) of class gmx::ComputeDebyeScattering is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/scattering-debye.h:104: warning: Member getIntensity(size_t qi) (function) of class gmx::ComputeDebyeScattering is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update_constrain_gpu_internal.h:63: warning: Member ScalingMatrix(const Matrix3x3 &m) (function) of struct gmx::ScalingMatrix is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update_constrain_gpu_internal.h:67: warning: Member xx (variable) of struct gmx::ScalingMatrix is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update_constrain_gpu_internal.h:67: warning: Member zz (variable) of struct gmx::ScalingMatrix is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update_constrain_gpu_internal.h:67: warning: Member yx (variable) of struct gmx::ScalingMatrix is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update_constrain_gpu_internal.h:67: warning: Member zx (variable) of struct gmx::ScalingMatrix is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update_constrain_gpu_internal.h:67: warning: Member zy (variable) of struct gmx::ScalingMatrix is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/selection/selectioncollection.h:145: warning: Member SelectionCollection(const SelectionCollection &rhs) (function) of class gmx::SelectionCollection is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/selection/selectioncollection.h:146: warning: Member operator=(SelectionCollection rhs) (function) of class gmx::SelectionCollection is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/selection/selectioncollection.h:147: warning: Member swap(SelectionCollection &rhs) noexcept (function) of class gmx::SelectionCollection is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/evaluate.cpp:415: warning: found documented return type for gmx::SelectionEvaluator::evaluate that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/ioutputadapter.h:105: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter) (function) of class gmx::IOutputAdapter is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:256: warning: Member GromacsException(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:257: warning: Member GromacsException(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:258: warning: Member operator=(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:259: warning: Member operator=(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinputhandle.h:139: warning: Member SimulationInputHandle(const SimulationInputHandle &source) (function) of class gmx::SimulationInputHandle is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinputhandle.h:140: warning: Member SimulationInputHandle(SimulationInputHandle &&) noexcept=default (function) of class gmx::SimulationInputHandle is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinputhandle.h:142: warning: Member operator=(const SimulationInputHandle &rhs) (function) of class gmx::SimulationInputHandle is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinputhandle.h:143: warning: Member operator=(SimulationInputHandle &&) noexcept=default (function) of class gmx::SimulationInputHandle is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:256: warning: Member GromacsException(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:257: warning: Member GromacsException(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:258: warning: Member operator=(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:259: warning: Member operator=(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:356: warning: Member add(MembedHolder &&membedHolder) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:358: warning: Member add(std::unique_ptr< StopHandlerBuilder > stopHandlerBuilder) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:360: warning: Member add(SimulatorStateData &&simulatorStateData) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:365: warning: Member add(SimulatorConfig &&simulatorConfig) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:372: warning: Member add(SimulatorEnv &&simulatorEnv) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:377: warning: Member add(Profiling &&profiling) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:379: warning: Member add(ConstraintsParam &&constraintsParam) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:384: warning: Member add(LegacyInput &&legacyInput) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:389: warning: Member add(ReplicaExchangeParameters &&replicaExchangeParameters) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:391: warning: Member add(InteractiveMD &&interactiveMd) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:396: warning: Member add(SimulatorModules &&simulatorModules) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:401: warning: Member add(CenterOfMassPulling &¢erOfMassPulling) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:406: warning: Member add(IonSwapping &&ionSwapping) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:411: warning: Member add(TopologyData &&topologyData) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulatorbuilder.h:416: warning: Member add(BoxDeformationHandle &&boxDeformation) (function) of class gmx::SimulatorBuilder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/options/basicoptionstorage.h:191: warning: Member formatSingleValue(const std::string &value) const override (function) of class gmx::StringOptionStorage is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionstoragetemplate.h:321: warning: Member normalizeValues(const std::vector< Any > &values) const override (function) of class OptionStorageTemplateSimple< std::string > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/tpi.cpp:177: warning: Member TestParticleInsertion(const t_inputrec &inputRec, const gmx_mtop_t &topGlobal, const gmx_localtop_t &top, const t_mdatoms &mdatoms, const MDModulesNotifiers &mdModulesNotifiers, t_forcerec *forceRec, gmx_enerdata_t *enerd, const Range< int > &testAtomsRange, ArrayRef< const RVec > xMoleculeToInsert, real beta, real rfExclusionEnergy, real referenceVolume, int numTasks, int taskIndex) (function) of class gmx::TestParticleInsertion is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/threaded_force_buffer.h:120: warning: Member processMask() (function) of class gmx::ThreadForceBuffer is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:256: warning: Member GromacsException(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:257: warning: Member GromacsException(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:258: warning: Member operator=(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:259: warning: Member operator=(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/torchmodel.h:91: warning: Member prepareAtomNumbers(std::vector< int > &atomTypes) override (function) of class gmx::TorchModel is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/torchmodel.h:92: warning: Member prepareBox(matrix &box) override (function) of class gmx::TorchModel is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/torchmodel.h:93: warning: Member preparePbcType(PbcType &pbcType) override (function) of class gmx::TorchModel is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update.cpp:131: warning: Member update_coords(const t_inputrec &inputRecord, int64_t step, int homenr, bool havePartiallyFrozenAtoms, gmx::ArrayRef< const ParticleType > ptype, gmx::ArrayRef< const real > invMass, gmx::ArrayRef< const gmx::RVec > invMassPerDim, t_state *state, const gmx::ArrayRefWithPadding< const gmx::RVec > &f, t_fcdata *fcdata, const gmx_ekindata_t *ekind, const Matrix3x3 &parrinelloRahmanM, int UpdatePart, const t_commrec *cr, bool haveConstraints) (function) of class Update::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update.cpp:147: warning: Member finish_update(const t_inputrec &inputRecord, bool havePartiallyFrozenAtoms, int homenr, gmx::ArrayRef< const unsigned short > cFREEZE, t_state *state, gmx_wallcycle *wcycle, bool haveConstraints) (function) of class Update::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update.cpp:155: warning: Member update_sd_second_half(const t_inputrec &inputRecord, int64_t step, real *dvdlambda, int homenr, gmx::ArrayRef< const ParticleType > ptype, gmx::ArrayRef< const real > invMass, t_state *state, const t_commrec *cr, t_nrnb *nrnb, gmx_wallcycle *wcycle, gmx::Constraints *constr, bool do_log, bool do_ene) (function) of class Update::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update.cpp:169: warning: Member update_for_constraint_virial(const t_inputrec &inputRecord, int homenr, bool havePartiallyFrozenAtoms, gmx::ArrayRef< const real > invmass, gmx::ArrayRef< const gmx::RVec > invMassPerDim, const t_state &state, const gmx::ArrayRefWithPadding< const gmx::RVec > &f, const gmx_ekindata_t &ekind) (function) of class Update::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update.cpp:178: warning: Member update_temperature_constants(const t_inputrec &inputRecord, const gmx_ekindata_t &ekind) (function) of class Update::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update.cpp:180: warning: Member getAndersenRandomizeGroup() const (function) of class Update::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update.cpp:182: warning: Member getBoltzmanFactor() const (function) of class Update::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update.cpp:184: warning: Member xp() (function) of class Update::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update.cpp:186: warning: Member deform() const (function) of class Update::Impl is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/updategroups.h:113: warning: Member useUpdateGroups() const (function) of class gmx::UpdateGroups is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/updategroups.h:114: warning: Member maxUpdateGroupRadius() const (function) of class gmx::UpdateGroups is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/updategroups.h:115: warning: Member updateGroupingPerMoleculeType() const (function) of class gmx::UpdateGroups is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:256: warning: Member GromacsException(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:257: warning: Member GromacsException(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:258: warning: Member operator=(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:259: warning: Member operator=(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:421: warning: Member empty() const (function) of class gmx::WriteCheckpointDataHolder is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/hbond.cpp:185: warning: Member c_maxHydrogensWithOxygen (variable) of namespace gmx::analysismodules::anonymous_namespace{hbond.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/hbond.cpp:187: warning: Member c_maxHydrogensWithNitrogen (variable) of namespace gmx::analysismodules::anonymous_namespace{hbond.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/hbond.cpp:189: warning: Member c_maxHydrogenBonds (variable) of namespace gmx::analysismodules::anonymous_namespace{hbond.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/hbond.cpp:135: warning: Member HbondStorageFrame(int frnr, std::vector< HBond > data) (function) of struct gmx::analysismodules::anonymous_namespace{hbond.cpp}::HbondStorageFrame is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/msd.cpp:294: warning: Member MsdCoordinateManager(const int numAtoms, ArrayRef< const MoleculeData > molecules, ArrayRef< const int > moleculeIndexMapping) (function) of class gmx::analysismodules::anonymous_namespace{msd.cpp}::MsdCoordinateManager is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/msd.cpp:124: warning: Member MsdColumnProxy(std::vector< double > *column) (function) of class gmx::analysismodules::anonymous_namespace{msd.cpp}::MsdData::MsdColumnProxy is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/msd.cpp:126: warning: Member push_back(double value) (function) of class gmx::analysismodules::anonymous_namespace{msd.cpp}::MsdData::MsdColumnProxy is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/msd.cpp:380: warning: Member MsdGroupData(const Selection &inputSel, ArrayRef< const MoleculeData > molecules, ArrayRef< const int > moleculeAtomMapping) (function) of struct gmx::analysismodules::anonymous_namespace{msd.cpp}::MsdGroupData is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/awh_history.cpp:71: warning: Member doCheckpoint(CheckpointData< operation > checkpointData, AwhPointStateHistory *awhPointStateHistory) (function) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/awh_history.cpp:88: warning: Member doCheckpoint(CheckpointData< operation > checkpointData, AwhBiasStateHistory *awhBiasStateHistory) (function) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/awh_history.cpp:102: warning: Member doCheckpoint(CheckpointData< operation > checkpointData, CorrelationBlockDataHistory *correlationBlockDataHistory) (function) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/awh_history.cpp:123: warning: Member doCheckpoint(CheckpointData< operation > checkpointData, CorrelationGridHistory *correlationGridHistory) (function) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/awh_history.cpp:144: warning: Member doCheckpointData(CheckpointData< operation > checkpointData, AwhBiasHistory *awhBiasHistory) (function) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/awh_history.cpp:68: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/domainpaircomm.cpp:242: warning: Member filterBondComm (variable) of struct gmx::anonymous_namespace{domainpaircomm.cpp}::DistanceCalculationInfo is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/electricfield.cpp:186: warning: @copybrief or @copydoc target 'IForceProvider::calculateForces()' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/electricfield.cpp:186: warning: @copybrief or @copydoc target 'IForceProvider::calculateForces()' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/electricfield.cpp:187: warning: @copydetails or @copydoc target 'IForceProvider::calculateForces()' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/energydata.cpp:402: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{energydata.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/expandedensembleelement.cpp:129: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{expandedensembleelement.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp:183: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{firstorderpressurecoupling.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/freeenergydispatch.cpp:160: warning: Member dispatchFreeEnergyKernel(gmx::ArrayRef< const std::unique_ptr< t_nblist > > nbl_fep, const gmx::ArrayRefWithPadding< const gmx::RVec > &coords, bool useSimd, int ntype, const interaction_const_t &ic, gmx::ArrayRef< const gmx::RVec > shiftvec, gmx::ArrayRef< const real > nbfp, gmx::ArrayRef< const real > nbfp_grid, gmx::ArrayRef< const real > chargeA, gmx::ArrayRef< const real > chargeB, gmx::ArrayRef< const int > typeA, gmx::ArrayRef< const int > typeB, gmx::ArrayRef< const real > lambda, const bool clearForcesAndEnergies, gmx::ThreadedForceBuffer< gmx::RVec > *threadedForceBuffer, gmx::ThreadedForceBuffer< gmx::RVec > *threadedForeignEnergyBuffer, gmx_grppairener_t *foreignGroupPairEnergies, gmx_enerdata_t *enerd, const gmx::StepWorkload &stepWork, t_nrnb *nrnb) (function) of namespace gmx::anonymous_namespace{freeenergydispatch.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/freeenergyparameters.cpp:62: warning: Member lambdasAtState(const int stateIndex, gmx::ArrayRef< const std::vector< double > > lambdaArray, const int lambdaArrayExtent) (function) of namespace gmx::anonymous_namespace{freeenergyparameters.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp:176: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{freeenergyperturbationdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/haloexchangesetup.cpp:157: warning: Member isMissingALink(const ArrayRef< const int > &links, const gmx_ga2la_t &ga2la) (function) of namespace gmx::anonymous_namespace{haloexchangesetup.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/hardwaretopology.cpp:1103: warning: Member detectCpuLimit(const std::string &root="") (function) of namespace gmx::anonymous_namespace{hardwaretopology.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/hardwaretopology.cpp:1184: warning: Member setMaxThreads(float cpuLimit, int topologyCpus, int systemCpus) (function) of namespace gmx::anonymous_namespace{hardwaretopology.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/mttk.cpp:281: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{mttk.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/hip/nbnxm_hip_data_mgmt.cpp:97: warning: Member hipRocprimWrapper(size_t temporaryBufferSize, char *temporaryBuffer, gmx::GpuPairlist *plist, const DeviceStream &deviceStream) (function) of namespace gmx::anonymous_namespace{nbnxm_hip_data_mgmt.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/neldermead.cpp:102: warning: Member defaultNelderMeadParameters (variable) of namespace gmx::anonymous_namespace{neldermead.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp:298: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{parrinellorahmanbarostat.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedOptions.cpp:191: warning: Member getTopologyFromSimulationDatabase(gmx_mtop_t *const mtop, const std::string &fileName) (function) of namespace gmx::anonymous_namespace{plumedOptions.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp:63: warning: Member integrationStepNames (variable) of namespace gmx::anonymous_namespace{propagator.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/pullelement.cpp:121: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{pullelement.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_kernel.h:110: warning: Member EnergyAccumulatorGetter(nbnxn_atomdata_output_t gmx_unused *out) (function) of class gmx::anonymous_namespace{simd_kernel.h}::EnergyAccumulatorGetter< false, false > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_kernel.h:112: warning: Member get() (function) of class gmx::anonymous_namespace{simd_kernel.h}::EnergyAccumulatorGetter< false, false > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_kernel.h:120: warning: Member EnergyAccumulatorGetter(nbnxn_atomdata_output_t *out) (function) of class gmx::anonymous_namespace{simd_kernel.h}::EnergyAccumulatorGetter< false, true > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_kernel.h:122: warning: Member get() (function) of class gmx::anonymous_namespace{simd_kernel.h}::EnergyAccumulatorGetter< false, true > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_kernel.h:136: warning: Member EnergyAccumulatorGetter(nbnxn_atomdata_output_t *out) (function) of class gmx::anonymous_namespace{simd_kernel.h}::EnergyAccumulatorGetter< true, true > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/simd_kernel.h:138: warning: Member get() (function) of class gmx::anonymous_namespace{simd_kernel.h}::EnergyAccumulatorGetter< true, true > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:194: warning: Member operator!=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() !=rhs.get()) (function) of namespace gmx::compat is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:200: warning: Member operator<(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get()< rhs.get()) (function) of namespace gmx::compat is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:206: warning: Member operator<=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get()<=rhs.get()) (function) of namespace gmx::compat is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:212: warning: Member operator>(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() > rhs.get()) (function) of namespace gmx::compat is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:218: warning: Member operator>=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() >=rhs.get()) (function) of namespace gmx::compat is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:134: warning: Member not_null(const not_null &other)=default (function) of class gmx::compat::not_null is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:135: warning: Member operator=(const not_null &other)=default (function) of class gmx::compat::not_null is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:146: warning: Member operator T() const (function) of class gmx::compat::not_null is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/pointers.h:147: warning: Member operator->() const (function) of class gmx::compat::not_null is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include/gromacs/pbcutil/ishift.h:49: warning: Member c_nBoxZ (variable) of namespace gmx::detail is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include/gromacs/pbcutil/ishift.h:50: warning: Member c_nBoxY (variable) of namespace gmx::detail is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include/gromacs/pbcutil/ishift.h:51: warning: Member c_nBoxX (variable) of namespace gmx::detail is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include/gromacs/pbcutil/ishift.h:52: warning: Member c_numIvecs (variable) of namespace gmx::detail is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:180: warning: Member c_gpuNumClusterPerCellY (variable) of namespace gmx::detail is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:181: warning: Member c_gpuNumClusterPerCellX (variable) of namespace gmx::detail is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:479: warning: Member SimdTraitsT (typedef) of namespace gmx::internal is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:618: warning: Member Simd4TraitsT (typedef) of namespace gmx::internal is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:87: warning: Member IExceptionInfo(const IExceptionInfo &)=default (function) of class gmx::internal::IExceptionInfo is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:88: warning: Member IExceptionInfo(IExceptionInfo &&) noexcept=default (function) of class gmx::internal::IExceptionInfo is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:89: warning: Member operator=(const IExceptionInfo &)=default (function) of class gmx::internal::IExceptionInfo is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:90: warning: Member operator=(IExceptionInfo &&) noexcept=default (function) of class gmx::internal::IExceptionInfo is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/options/options_impl.h:200: warning: Member GMX_DISALLOW_COPY_AND_ASSIGN(OptionSectionImpl) (function) of class gmx::internal::OptionSectionImpl is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainerwithsections.h:107: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainerWithSections) (function) of class gmx::IOptionsContainerWithSections is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainer.h:143: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainer) (function) of class gmx::IOptionsContainer is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/ioptionscontainer.h:143: warning: Member GMX_DEFAULT_CONSTRUCTORS(IOptionsContainer) (function) of class gmx::IOptionsContainer is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:155: warning: @copydetails or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:164: warning: @copydetails or @copydoc target 'ArrayRef::ArrayRef(U)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft_mpi.cpp:72: warning: Member GpuFftTestParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft_mpi.cpp:77: warning: Member GpuFftTestGridParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/gyrate.cpp:71: warning: Member GyrateTestParamsMerge (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/hbond.cpp:71: warning: Member HbondTestParamsMerge (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.h:62: warning: Member SimulationOptionTuple (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft_mpi.cpp:79: warning: Member getGpuAwareMpiStatusForFftBackend(const FftBackend fftBackend) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/device_availability.cpp:73: warning: Member getRequiredNumberOfDevices() (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/typecasts_runner_hip.cpp:64: warning: Member saveFloat3InRVecFormat(ArrayRef< gmx::RVec > rVecOutput, const float3 *float3Output, int numElements) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:85: warning: Member EXPECT_EQ(0, reinterpret_cast< std::size_t >(p) &this->mask(a)) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:86: warning: Member deallocate(p, 1000) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:93: warning: Member v(10) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:94: warning: Member EXPECT_EQ(0, reinterpret_cast< std::size_t >(v.data()) &this->mask(v.get_allocator())) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:99: warning: Member for(std::size_t i=1000;i<=10000;i+=1000) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:125: warning: Member v1(1) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:127: warning: Member EXPECT_NE(data, nullptr) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:128: warning: Member v2(std::move(v1)) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:129: warning: Member EXPECT_EQ(data, v2.data()) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.cpp:72: warning: Member runGrompp(SimulationRunner *runner, const std::vector< SimulationOptionTuple > &options) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.cpp:85: warning: Member runMdrun(SimulationRunner *runner, const std::vector< SimulationOptionTuple > &options) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.cpp:98: warning: Member compareEnergies(const std::string &edr1Name, const std::string &edr2Name, const EnergyTermsToCompare &energyTermsToCompare, const MaxNumFrames maxNumFrames) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.cpp:119: warning: Member compareTrajectories(const std::string &trajectory1Name, const std::string &trajectory2Name, const TrajectoryComparison &trajectoryComparison) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmegathertest.cpp:445: warning: Member registerDynamicalPmeGatherTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesolvetest.cpp:435: warning: Member registerDynamicalPmeSolveTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/trajectorycomparison.cpp:425: warning: Member checkTrajectoryAgainstReferenceData(const std::string &trajectoryFilename, const TrajectoryComparison &trajectoryComparison, TestReferenceChecker *checker, MaxNumFrames maxNumFrames) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/friction_metric.cpp:82: warning: Member g_sampleWeightCentral (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/friction_metric.cpp:83: warning: Member g_sampleWeightNeighbor (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/friction_metric.cpp:84: warning: Member g_sampleTimeStep (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/friction_metric.cpp:85: warning: Member g_numPointsPerDim (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft_mpi.cpp:266: warning: Member inputGrids (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft_mpi.cpp:270: warning: Member inputBackends (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:82: warning: Member a (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:83: warning: Member p (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator_impl.h:126: warning: Member data (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/awh_setup.h:74: warning: Member AwhTestParameters(ISerializer *serializer) (function) of struct gmx::test::AwhTestParameters is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:443: warning: @copydetails or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/moduletest.h:211: warning: Member createModule() override (function) of class TrajectoryAnalysisModuleTestFixture< gmx::analysismodules::GyrateInfo > is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/moduletest.h:211: warning: Member createModule() override (function) of class TrajectoryAnalysisModuleTestFixture< gmx::analysismodules::HbondInfo > is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/naming.h:414: warning: Member Formatters (typedef) of class gmx::test::NameOfTestFromTuple is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/naming.h:530: warning: Member operator()(const T &t) (function) of struct gmx::test::PrefixFormatter is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/naming.h:529: warning: Member prefix (variable) of struct gmx::test::PrefixFormatter is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/replicaexchange_equivalence.cpp:276: warning: Member operator()(const testing::TestParamInfo< ParamType > ¶meter) const (function) of struct gmx::test::PrintReplicaExchangeParametersToString is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/naming.h:464: warning: Member Formatters (typedef) of class gmx::test::RefDataFilenameMaker is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.h:162: warning: Member topFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.h:163: warning: Member groFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.h:164: warning: Member mdpFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.h:165: warning: Member fullPrecisionTrajectoryFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.h:166: warning: Member reducedPrecisionTrajectoryFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.h:167: warning: Member groOutputFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.h:168: warning: Member cptOutputFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.h:169: warning: Member ndxFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.h:170: warning: Member mdpOutputFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.h:171: warning: Member tprFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.h:172: warning: Member logFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.h:173: warning: Member edrFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.h:174: warning: Member mtxFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.h:175: warning: Member swapFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.h:176: warning: Member dhdlFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.h:177: warning: Member nsteps_ (variable) of class gmx::test::SimulationRunner is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.h:178: warning: Member maxwarn_ (variable) of class gmx::test::SimulationRunner is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:256: warning: Member GromacsException(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:257: warning: Member GromacsException(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:258: warning: Member operator=(const GromacsException &)=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/exceptions.h:259: warning: Member operator=(GromacsException &&) noexcept=default (function) of class gmx::GromacsException is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/toputils.h:73: warning: Member requestVelocities() (function) of class gmx::test::TopologyManager is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/toputils.h:74: warning: Member requestForces() (function) of class gmx::test::TopologyManager is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/toputils.h:75: warning: Member initFrameIndices(const ArrayRef< const int > &index) (function) of class gmx::test::TopologyManager is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/toputils.h:86: warning: Member initAtomTypes(const ArrayRef< const char *const > &types) (function) of class gmx::test::TopologyManager is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/toputils.h:87: warning: Member initUniformResidues(int residueSize) (function) of class gmx::test::TopologyManager is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/toputils.h:88: warning: Member initUniformMolecules(int moleculeSize) (function) of class gmx::test::TopologyManager is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/toputils.h:104: warning: Member setMoleculeType(int moleculeTypeIndex, ArrayRef< const int > residueSizes) (function) of class gmx::test::TopologyManager is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/toputils.h:105: warning: Member setMoleculeBlock(int moleculeBlockIndex, int moleculeTypeIndex, int numMoleculesToAdd) (function) of class gmx::test::TopologyManager is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/toputils.h:106: warning: Member finalizeTopology() (function) of class gmx::test::TopologyManager is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/toputils.h:112: warning: Member atoms() (function) of class gmx::test::TopologyManager is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/toputils.h:113: warning: Member frame() (function) of class gmx::test::TopologyManager is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/trajectorycomparison.h:68: warning: Member coordinates (variable) of struct gmx::test::TrajectoryTolerances is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/trajectorycomparison.h:68: warning: Member velocities (variable) of struct gmx::test::TrajectoryTolerances is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/trajectorycomparison.h:68: warning: Member forces (variable) of struct gmx::test::TrajectoryTolerances is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biasstate.cpp:147: warning: Member grid_ (variable) of class gmx::test::UserInputTest is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biasstate.cpp:148: warning: Member gridIndexToDataIndex_ (variable) of class gmx::test::UserInputTest is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biasstate.cpp:149: warning: Member data_ (variable) of class gmx::test::UserInputTest is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biasstate.cpp:150: warning: Member numColumns_ (variable) of class gmx::test::UserInputTest is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biasstate.cpp:151: warning: Member numRows_ (variable) of class gmx::test::UserInputTest is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biasstate.cpp:152: warning: Member filename_ (variable) of class gmx::test::UserInputTest is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractoptionstorage.h:144: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractoptionstorage.h:144: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractoptionstorage.h:145: warning: @copydetails or @copydoc target 'OptionInfo::normalizeValues()' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp:361: warning: Member WriteFunction (typedef) of class gmx::test::anonymous_namespace{checkpointdata.cpp}::CheckpointDataTest is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp:362: warning: Member TestFunction (typedef) of class gmx::test::anonymous_namespace{checkpointdata.cpp}::CheckpointDataTest is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp:371: warning: Member addTestValues() (function) of class gmx::test::anonymous_namespace{checkpointdata.cpp}::CheckpointDataTest is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp:389: warning: Member test() (function) of class gmx::test::anonymous_namespace{checkpointdata.cpp}::CheckpointDataTest is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp:365: warning: Member writeFunctions_ (variable) of class gmx::test::anonymous_namespace{checkpointdata.cpp}::CheckpointDataTest is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp:367: warning: Member testFunctions_ (variable) of class gmx::test::anonymous_namespace{checkpointdata.cpp}::CheckpointDataTest is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp:437: warning: Member addTestValueFunctions_ (variable) of class gmx::test::anonymous_namespace{checkpointdata.cpp}::CheckpointDataTest is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp:453: warning: Member testingTypes_ (variable) of class gmx::test::anonymous_namespace{checkpointdata.cpp}::CheckpointDataTest is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp:467: warning: Member fileManager_ (variable) of class gmx::test::anonymous_namespace{checkpointdata.cpp}::CheckpointDataTest is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp:468: warning: Member filename_ (variable) of class gmx::test::anonymous_namespace{checkpointdata.cpp}::CheckpointDataTest is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp:77: warning: Member value (variable) of struct gmx::test::anonymous_namespace{checkpointdata.cpp}::IsVectorOfSerializableType is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp:184: warning: Member getTestVector() (function) of class gmx::test::anonymous_namespace{checkpointdata.cpp}::TestValues is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp:190: warning: Member getTestVector() (function) of class gmx::test::anonymous_namespace{checkpointdata.cpp}::TestValues is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp:196: warning: Member getTestVector() (function) of class gmx::test::anonymous_namespace{checkpointdata.cpp}::TestValues is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp:202: warning: Member getTestVector() (function) of class gmx::test::anonymous_namespace{checkpointdata.cpp}::TestValues is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp:208: warning: Member getTestVector() (function) of class gmx::test::anonymous_namespace{checkpointdata.cpp}::TestValues is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp:118: warning: Member begin() const (function) of class gmx::test::anonymous_namespace{checkpointdata.cpp}::TestValues::TestValueGenerator is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp:119: warning: Member end() const (function) of class gmx::test::anonymous_namespace{checkpointdata.cpp}::TestValues::TestValueGenerator is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp:109: warning: Member Iterator(const T *ptr) (function) of class gmx::test::anonymous_namespace{checkpointdata.cpp}::TestValues::TestValueGenerator::Iterator is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp:110: warning: Member operator++() (function) of class gmx::test::anonymous_namespace{checkpointdata.cpp}::TestValues::TestValueGenerator::Iterator is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp:111: warning: Member operator!=(const Iterator &other) const (function) of class gmx::test::anonymous_namespace{checkpointdata.cpp}::TestValues::TestValueGenerator::Iterator is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/checkpointdata.cpp:112: warning: Member operator*() const (function) of class gmx::test::anonymous_namespace{checkpointdata.cpp}::TestValues::TestValueGenerator::Iterator is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/cmdlinetest.cpp:266: warning: Member ViewMatchesCString(const std::string_view view) (function) of struct gmx::test::anonymous_namespace{cmdlinetest.cpp}::ViewMatchesCString is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/cmdlinetest.cpp:265: warning: Member view_ (variable) of struct gmx::test::anonymous_namespace{cmdlinetest.cpp}::ViewMatchesCString is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/com.cpp:128: warning: Member COMInPlaceTestParams (typedef) of namespace gmx::test::anonymous_namespace{com.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constr.cpp:98: warning: Member c_pbcs (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constr.cpp:172: warning: Member c_constraintsTestSystemList (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/convparm.cpp:210: warning: Member ftypeToName(const int ftype) (function) of namespace gmx::test::anonymous_namespace{convparm.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/convparm.cpp:216: warning: Member sc_testNamer (variable) of namespace gmx::test::anonymous_namespace{convparm.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/cstringutil.cpp:103: warning: Member testInplace(F f, const char *input, const char *expectedOutput) (function) of namespace gmx::test::anonymous_namespace{cstringutil.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests/device_management.cpp:111: warning: Member uuidToString(const std::array< std::byte, 16 > &uuid) (function) of namespace gmx::test::anonymous_namespace{device_management.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/dssp.cpp:76: warning: Member DsspTestParams (typedef) of namespace gmx::test::anonymous_namespace{dssp.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/moduletest.h:211: warning: Member createModule() override (function) of class TrajectoryAnalysisModuleTestFixture< gmx::analysismodules::DsspInfo > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/enerdata.cpp:78: warning: Member makeFepvals(const std::vector< double > &lambdaVdw, const std::vector< double > &lambdaCoul) (function) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/enerdata.cpp:69: warning: Member c_numLambdas (variable) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/enerdata.cpp:71: warning: Member dhdlVdw (variable) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/enerdata.cpp:72: warning: Member dhdlCoul (variable) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/enerdata.cpp:74: warning: Member dhdlLinearZero (variable) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/enumerationhelpers.cpp:183: warning: Member Unsuitable (enumeration) of namespace gmx::test::anonymous_namespace{enumerationhelpers.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/exclusions.cpp:228: warning: Member testKernelTypes (variable) of namespace gmx::test::anonymous_namespace{exclusions.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/expandedensemble.cpp:93: warning: Member currentState (variable) of struct gmx::test::anonymous_namespace{expandedensemble.cpp}::LambdaInformation is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/expandedensemble.cpp:94: warning: Member perLambdaInformation (variable) of struct gmx::test::anonymous_namespace{expandedensemble.cpp}::LambdaInformation is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/expandedensemble.cpp:95: warning: Member finalPos (variable) of struct gmx::test::anonymous_namespace{expandedensemble.cpp}::LambdaInformation is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/expandedensemble.cpp:82: warning: Member index (variable) of struct gmx::test::anonymous_namespace{expandedensemble.cpp}::PerLambdaInformation is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/expandedensemble.cpp:83: warning: Member count (variable) of struct gmx::test::anonymous_namespace{expandedensemble.cpp}::PerLambdaInformation is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/expandedensemble.cpp:83: warning: Member G (variable) of struct gmx::test::anonymous_namespace{expandedensemble.cpp}::PerLambdaInformation is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/expandedensemble.cpp:83: warning: Member dG (variable) of struct gmx::test::anonymous_namespace{expandedensemble.cpp}::PerLambdaInformation is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft.cpp:303: warning: Member FFTTest3DParameters (typedef) of namespace gmx::test::anonymous_namespace{fft.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp:82: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp:83: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp:85: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp:86: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/filetypes.cpp:63: warning: Member TypeAndName (typedef) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/filetypes.cpp:65: warning: Member FileTypeTestParams (typedef) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/filetypes.cpp:116: warning: Member testParams (variable) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/filetypes.cpp:125: warning: Member prefixes (variable) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/forcebuffers.cpp:66: warning: Member c_forces (variable) of namespace gmx::test::anonymous_namespace{forcebuffers.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/freeenergy.cpp:88: warning: Member ListOfInteractionsToTest (typedef) of namespace gmx::test::anonymous_namespace{freeenergy.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/freeenergy.cpp:89: warning: Member FreeEnergyReferenceTestParams (typedef) of namespace gmx::test::anonymous_namespace{freeenergy.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/functions.cpp:399: warning: Member IntegerTypes (typedef) of namespace gmx::test::anonymous_namespace{functions.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp:76: warning: Member ExpectedResult (enumeration) of namespace gmx::test::anonymous_namespace{grompp_directives.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp:222: warning: Member cmapValidInputOutput (variable) of namespace gmx::test::anonymous_namespace{grompp_directives.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/index.cpp:72: warning: Member checkIndexGroup(TestReferenceChecker *checker, const IndexGroup &group) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/index.cpp:79: warning: Member checkBlocks(TestReferenceChecker *checker, ArrayRef< const IndexGroup > blocks) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/index.cpp:86: warning: Member compareBlocks(ArrayRef< const IndexGroup > one, ArrayRef< const IndexGroup > two) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/index.cpp:100: warning: Member checkFileMatch(TestReferenceChecker *checker, const std::string &fileName, const std::string &fullPath) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/indexutil.cpp:102: warning: Member setGroup(const int(&atoms)[count]) (function) of class gmx::test::anonymous_namespace{indexutil.cpp}::IndexBlockTest is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp:80: warning: Member c_int16ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp:81: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp:82: warning: Member c_int32ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp:83: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp:84: warning: Member c_int64ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp:86: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp:87: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp:89: warning: Member c_intAndFloat32Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp:90: warning: Member c_intAndFloat64Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/kernel_test.cpp:404: warning: Member isTabulated(const CoulombKernelType coulombKernelType) (function) of namespace gmx::test::anonymous_namespace{kernel_test.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/kernel_test.cpp:357: warning: Member coulombKernelTypeName (variable) of namespace gmx::test::anonymous_namespace{kernel_test.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/kernel_test.cpp:363: warning: Member vdwKernelTypeName (variable) of namespace gmx::test::anonymous_namespace{kernel_test.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/kernel_test.cpp:280: warning: Member KernelInputParameters(TupleT t) (function) of struct gmx::test::anonymous_namespace{kernel_test.cpp}::KernelInputParameters is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp:62: warning: Member setupMTop(gmx_mtop_t *mtop, ArrayRef< const real > masses, ArrayRef< const int > bonds) (function) of namespace gmx::test::anonymous_namespace{massrepartitioning.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/matio.cpp:76: warning: Member generateStdReferenceFile(gmx::ArrayRef< const t_mapping > refMaps) (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/matio.cpp:94: warning: Member getReferenceMapping() (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/matio.cpp:211: warning: Member generateReferenceMatrix4x3() (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/matio.cpp:234: warning: Member compareRealValues(const t_matrix &input, real **values, basic_mdspan< const float, extents< 4, 3 > > ref) (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/minimize.cpp:176: warning: Member minimizersToTest_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/minimize.cpp:178: warning: Member constrainedSystemsToTest_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/minimize.cpp:181: warning: Member minimizersToTestWithConstraints_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests/mockhardwaretopology.cpp:166: warning: Member checkHardwareTopology(TestReferenceChecker *checker, const HardwareTopology &hwTop) (function) of namespace gmx::test::anonymous_namespace{mockhardwaretopology.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests/mockhardwaretopology.cpp:260: warning: Member runTest(const HardwareTopology &hwTop) (function) of class gmx::test::anonymous_namespace{mockhardwaretopology.cpp}::MockHardwareTopologyTest is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/msd.cpp:99: warning: Member checkDiffusionCoefficientDataPoint(TestReferenceChecker *checker, const std::string &value) (function) of namespace gmx::test::anonymous_namespace{msd.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/multipletimestepping.cpp:147: warning: Member simpleMtsOpts() (function) of namespace gmx::test::anonymous_namespace{multipletimestepping.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:110: warning: Member c_numAtomTypes (variable) of namespace gmx::test::anonymous_namespace{nb_free_energy.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:520: warning: Member c_softcoreBeutlerAlphaOrGapsysLinpointScaling (variable) of namespace gmx::test::anonymous_namespace{nb_free_energy.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:521: warning: Member c_softcoreCoulomb (variable) of namespace gmx::test::anonymous_namespace{nb_free_energy.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:522: warning: Member c_softcoreType (variable) of namespace gmx::test::anonymous_namespace{nb_free_energy.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:361: warning: Member getNbList() (function) of struct gmx::test::anonymous_namespace{nb_free_energy.cpp}::AtomData is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:344: warning: Member idef (variable) of struct gmx::test::anonymous_namespace{nb_free_energy.cpp}::AtomData is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:347: warning: Member chargeA (variable) of struct gmx::test::anonymous_namespace{nb_free_energy.cpp}::AtomData is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:348: warning: Member chargeB (variable) of struct gmx::test::anonymous_namespace{nb_free_energy.cpp}::AtomData is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:349: warning: Member typeA (variable) of struct gmx::test::anonymous_namespace{nb_free_energy.cpp}::AtomData is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:350: warning: Member typeB (variable) of struct gmx::test::anonymous_namespace{nb_free_energy.cpp}::AtomData is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:354: warning: Member iAtoms (variable) of struct gmx::test::anonymous_namespace{nb_free_energy.cpp}::AtomData is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:355: warning: Member jAtoms (variable) of struct gmx::test::anonymous_namespace{nb_free_energy.cpp}::AtomData is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:356: warning: Member shift (variable) of struct gmx::test::anonymous_namespace{nb_free_energy.cpp}::AtomData is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:357: warning: Member gid (variable) of struct gmx::test::anonymous_namespace{nb_free_energy.cpp}::AtomData is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:358: warning: Member exclFep (variable) of struct gmx::test::anonymous_namespace{nb_free_energy.cpp}::AtomData is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/normalmodes.cpp:171: warning: Member GTEST_ALLOW_UNINSTANTIATED_PARAMETERIZED_TEST(NormalModesTest) (function) of namespace gmx::test::anonymous_namespace{normalmodes.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/optimization.cpp:66: warning: Member mcCormick(ArrayRef< const real > x) (function) of namespace gmx::test::anonymous_namespace{optimization.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/pairs.cpp:209: warning: Member frHelper (variable) of namespace gmx::test::anonymous_namespace{pairs.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/pairs.cpp:111: warning: Member OutputQuantities(int energyGroup) (function) of struct gmx::test::anonymous_namespace{pairs.cpp}::OutputQuantities is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/parrinellorahman.cpp:149: warning: Member sc_boxShapeNames (variable) of namespace gmx::test::anonymous_namespace{parrinellorahman.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/parrinellorahman.cpp:180: warning: Member operator()(const Matrix3x3 &matrix) const (function) of struct gmx::test::anonymous_namespace{parrinellorahman.cpp}::Matrix3x3ToString is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/parrinellorahman.cpp:179: warning: Member prefix (variable) of struct gmx::test::anonymous_namespace{parrinellorahman.cpp}::Matrix3x3ToString is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesolvetest.cpp:129: warning: Member enumValueToString(PmeSolveAlgorithm enumValue) (function) of namespace gmx::test::anonymous_namespace{pmesolvetest.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesolvetest.cpp:136: warning: Member enumValueToString(GridOrdering enumValue) (function) of namespace gmx::test::anonymous_namespace{pmesolvetest.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesplinespreadtest.cpp:192: warning: Member enumValueToString(SplineAndSpreadOptions enumValue) (function) of namespace gmx::test::anonymous_namespace{pmesplinespreadtest.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesplinespreadtest.cpp:104: warning: Member c_testSystems (variable) of namespace gmx::test::anonymous_namespace{pmesplinespreadtest.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pmetest.cpp:116: warning: Member PmeTestParameters (typedef) of namespace gmx::test::anonymous_namespace{pmetest.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pmetest.cpp:382: warning: Member c_reproducesEnergies (variable) of namespace gmx::test::anonymous_namespace{pmetest.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/position_restraints.cpp:159: warning: Member c_emptyLambdas (variable) of namespace gmx::test::anonymous_namespace{position_restraints.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pull.cpp:178: warning: Member isTransformationPullSetup(const std::string &pullSetupName) (function) of namespace gmx::test::anonymous_namespace{pull.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pull.cpp:84: warning: Member c_mdpPullParams (variable) of namespace gmx::test::anonymous_namespace{pull.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/refdata_xml.cpp:102: warning: Member getCDataChildNode(XMLNodePtr node) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/refdata_xml.cpp:112: warning: Member hasCDataContent(XMLNodePtr node) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/refdata_xml.cpp:340: warning: Member createElementAndContents(XMLElementPtr parentElement, const ReferenceDataEntry &entry) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/refdata_xml.cpp:253: warning: Member setIdAttribute(XMLElementPtr element, const std::string &id) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/refdata_xml.cpp:261: warning: Member createElement(XMLElementPtr parentElement, const ReferenceDataEntry &entry) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/refdata_xml.cpp:269: warning: Member createChildElements(XMLElementPtr parentElement, const ReferenceDataEntry &entry) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/refdata_xml.cpp:311: warning: Member createElementContents(XMLElementPtr element, const ReferenceDataEntry &entry) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/refdata_xml.cpp:346: warning: Member createRootElement(XMLDocumentPtr document) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/rerun.cpp:126: warning: Member executeRerunTest(TestFileManager *fileManager, SimulationRunner *runner, const std::string &simulationName, int numWarningsToTolerate, const MdpFieldValues &mdpFieldValues, const EnergyTermsToCompare &energyTermsToCompare, const TrajectoryComparison &trajectoryComparison) (function) of namespace gmx::test::anonymous_namespace{rerun.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/scattering.cpp:71: warning: Member ScatteringTestDirectModeParams (typedef) of namespace gmx::test::anonymous_namespace{scattering.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/cmdlinetest.h:442: warning: @copybrief or @copydoc target 'setOutputFile(const char *, const ITextBlockMatcherSettings &)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/moduletest.h:211: warning: Member createModule() override (function) of class TrajectoryAnalysisModuleTestFixture< gmx::analysismodules::ScatteringInfo > is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/scope_guard.cpp:61: warning: Member DeleterType (typedef) of namespace gmx::test::anonymous_namespace{scope_guard.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/scope_guard.cpp:79: warning: Member deleterSetter(int object) (function) of namespace gmx::test::anonymous_namespace{scope_guard.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/scope_guard.cpp:105: warning: Member makeGuard(int object, DeleterType deleter) (function) of namespace gmx::test::anonymous_namespace{scope_guard.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simple_mdrun.cpp:196: warning: Member GTEST_ALLOW_UNINSTANTIATED_PARAMETERIZED_TEST(SimpleMdrunTest) (function) of namespace gmx::test::anonymous_namespace{simple_mdrun.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/template_mp.cpp:49: warning: Member Options (enumeration) of namespace gmx::test::anonymous_namespace{template_mp.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/template_mp.cpp:58: warning: Member testEnumTwoIPlusJPlusK(int k) (function) of namespace gmx::test::anonymous_namespace{template_mp.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/template_mp.cpp:64: warning: Member testBoolEnumTwoIPlusJPlusK(int k) (function) of namespace gmx::test::anonymous_namespace{template_mp.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/template_mp.cpp:70: warning: Member testBoolDoubleOrNot(int k) (function) of namespace gmx::test::anonymous_namespace{template_mp.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/tests/timing.cpp:79: warning: Member delayInMilliseconds (variable) of class gmx::test::anonymous_namespace{timing.cpp}::TimingTest is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/tests/timing.cpp:80: warning: Member wcycle (variable) of class gmx::test::anonymous_namespace{timing.cpp}::TimingTest is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/trjconv.cpp:160: warning: Member DumpTestParameters (typedef) of namespace gmx::test::anonymous_namespace{trjconv.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/virtualsites.cpp:107: warning: Member VirtualSiteTestParams (typedef) of namespace gmx::test::anonymous_namespace{virtualsites.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/xvgio.cpp:76: warning: Member compareValues(basic_mdspan< const double, dynamicExtents2D > ref, basic_mdspan< const double, dynamicExtents2D > test) (function) of namespace gmx::test::anonymous_namespace{xvgio.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/naming.h:195: warning: Member Variant (typedef) of struct gmx::test::detail::FormatterVariant is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/naming.h:211: warning: Member Variant (typedef) of struct gmx::test::detail::FormatterVariant< Enum, typename std::enable_if_t< std::is_enum_v< Enum > > > is not documented. /build/reproducible-path/gromacs-2025.1/src/testutils/include/testutils/naming.h:228: warning: Member type (typedef) of struct gmx::test::detail::ParamsToFormatterVariants< std::tuple< Ts... > > is not documented. /build/reproducible-path/gromacs-2025.1/docs/doxygen/directories.cpp:96: warning: unable to resolve reference to 'sm_insolidangle' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/doxygen-full-timestamp.txt make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target doxygen-full /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-all.dir/build.make docs/doxygen/CMakeFiles/doxygen-all.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-all.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-all.dir/build.make docs/doxygen/CMakeFiles/doxygen-all.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'docs/doxygen/CMakeFiles/doxygen-all.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target doxygen-all /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/commandline.py:docstring of gmxapi.commandline.commandline_operation:60: WARNING: 'any' reference target not found: os.getenv [ref.any] /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: sys.stderr [ref.any] /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging [ref.any] /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging.basicConfig [ref.any] /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:13: WARNING: 'any' reference target not found: logging.StreamHandler [ref.any] /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ [ref.any] /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2022/2022.1.rst:181: WARNING: 'any' reference target not found: subprocess.run [ref.any] make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target webpage-sphinx /usr/bin/make -f docs/CMakeFiles/webpage.dir/build.make docs/CMakeFiles/webpage.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/webpage.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/webpage.dir/build.make docs/CMakeFiles/webpage.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E remove -f /build/reproducible-path/gromacs-2025.1/build/documentation/docs/html/manual-2025.1-Debian_2025.1_1.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual/gromacs.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/html/manual-2025.1-Debian_2025.1_1.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E echo "Webpage output: file:///build/reproducible-path/gromacs-2025.1/build/documentation/docs/html/index.html" Webpage output: file:///build/reproducible-path/gromacs-2025.1/build/documentation/docs/html/index.html make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target webpage make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' touch build-manual dh_testdir dh_testroot dh_prep dh_installdirs /usr/bin/make -j42 -C build/mpi install DESTDIR=/build/reproducible-path/gromacs-2025.1/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles /build/reproducible-path/gromacs-2025.1/build/mpi//CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build [ 0%] Built target scanner [ 0%] Built target lmfit_objlib [ 0%] Built target internal_rpc_xdr make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 0%] Built target linearalgebra [ 2%] Built target thread_mpi [ 2%] Built target energyanalysis [ 4%] Built target tng_io_obj [ 6%] Built target gmx_objlib /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend [ 6%] Built target mdrun_objlib [ 8%] Built target options make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 8%] Built target release-version-info make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build [ 13%] Built target colvars_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 13%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build [ 13%] Built target taskassignment make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 15%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 97%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 97%] Built target gmx [ 97%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [100%] Built target gmxapi_extension_resources /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build [100%] Built target argon-forces-integration [100%] Built target methane-water-integration make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [100%] Built target _gmxapi [100%] Built target gmxapi_extension_ensemblepotential [100%] Built target gmxapi_extension_test /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [100%] Built target gmxapi_extension make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[2]: Nothing to be done for 'preinstall'. make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' Install the project... /usr/bin/cmake -P cmake_install.cmake -- Install configuration: "Release" -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/README.tutor -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/electroneg.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/atom_nom.tbl -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/elements.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexspce.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/edissoc.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG53a5.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ps.m2p -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG43a2.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG53a6.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spc.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG45a3.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/random.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/co-shift.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-12.xvg -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/vdw-msms.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/specbond.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/defselection.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/atommass.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ss.map -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/vdwradii.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-8.xvg -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spc216.gro -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/bonds.dlg -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residues.dtd -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/export.dlg -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/xlateat.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residues.xml -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-11.xvg -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip5p.gro -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexspc.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/sw.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip4p.gro -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/dgsolv.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/cb-shift.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ha-shift.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/nsfactor.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-10.xvg -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/sfactor.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residuetypes.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG43a1.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/surface.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/README -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/phbres.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/refi_aa.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ca-shift.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-9.xvg -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC.zsh -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC.csh -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/demux.pl -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/xplor2gmx.pl -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgmxapi_mpi.so.0.4.0 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgmxapi_mpi.so.0 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgmxapi_mpi.so -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-release.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/context.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat/tpr.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat/mdparams.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session/resources.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapicompat.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapi.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/status.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/exceptions.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/system.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/tpr.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/basicdefinitions.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/util.hpp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/traits.hpp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/setup.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/interactions.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particletype.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/topology.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/integrator.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/vector.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/calculator.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/simulationstate.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nblib.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/kerneloptions.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particlesequencer.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/exception.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/molecules.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/box.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi.so.10.0.0 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi.so.10 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi.so -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/pkgconfig/libgromacs_mpi.pc -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gromacs_mpi/libgromacs.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gromacs_mpi/libgromacs-release.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gromacs_mpi/gromacs_mpi-config.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gromacs_mpi/gromacs_mpi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx_mpi -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx-completion-gmx_mpi.bash -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-spol.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-chi.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hydorder.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-saltbr.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-analyze.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-lie.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-spatial.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dos.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-vanhove.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-tcaf.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-current.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rotmat.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rmsf.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmr.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-disre.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dipoles.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-polystat.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-editconf.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-grompp.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-check.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmens.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-solvate.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-clustsize.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-densorder.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-filter.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-angle.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-densmap.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-wham.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-h2order.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-wheel.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-select.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rama.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-confrms.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-density.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-helixorient.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-eneconv.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sasa.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rdf.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-helix.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-anaeig.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genrestr.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mdrun.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rotacf.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mindist.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-freevolume.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pairdist.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genconf.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-bundle.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hbond.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-covar.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sham.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mdmat.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjconv.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjorder.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gangle.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rms.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dssp.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genion.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-x2top.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmeig.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-awh.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-bar.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dump.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gyrate.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sigeps.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-cluster.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-report-methods.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-help.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjcat.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-make_edi.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-principal.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-potential.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trajectory.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-traj.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-enemat.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-velacc.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-energy.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-distance.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dielectric.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-order.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-msd.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pme_error.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-scattering.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -j42 -C build/mpi-dp install DESTDIR=/build/reproducible-path/gromacs-2025.1/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/mpi-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/mpi-dp/CMakeFiles /build/reproducible-path/gromacs-2025.1/build/mpi-dp//CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 0%] Built target internal_rpc_xdr [ 0%] Built target thread_mpi [ 0%] Built target energyanalysis make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 0%] Built target scanner [ 0%] Built target linearalgebra [ 0%] Built target lmfit_objlib /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend [ 0%] Built target gmx_objlib [ 0%] Built target mdrun_objlib [ 0%] Built target tng_io_obj make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" [ 0%] Built target release-version-info [ 0%] Built target options make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 0%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" [ 4%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 4%] Built target taskassignment make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 6%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 95%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build [ 95%] Built target gmx make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 97%] Built target gmxapi [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [100%] Built target argon-forces-integration [100%] Built target methane-water-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/mpi-dp/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[2]: Nothing to be done for 'preinstall'. make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' Install the project... /usr/bin/cmake -P cmake_install.cmake -- Install configuration: "Release" -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/README.tutor -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/electroneg.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/atom_nom.tbl -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/elements.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexspce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/edissoc.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG53a5.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ps.m2p -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG43a2.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG53a6.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG45a3.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/random.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/co-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-12.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/vdw-msms.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/specbond.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/defselection.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/atommass.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ss.map -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/vdwradii.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-8.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spc216.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/bonds.dlg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residues.dtd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/export.dlg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/xlateat.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residues.xml -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-11.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip5p.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexspc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/sw.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip4p.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/dgsolv.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/cb-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ha-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/nsfactor.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-10.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/sfactor.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residuetypes.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG43a1.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/surface.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/README -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/phbres.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/refi_aa.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ca-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-9.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC.zsh -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC.csh -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/demux.pl -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/xplor2gmx.pl -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgmxapi_mpi_d.so.0.4.0 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgmxapi_mpi_d.so.0 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgmxapi_mpi_d.so -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-release.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/context.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat/tpr.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat/mdparams.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session/resources.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapicompat.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapi.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/status.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/system.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/tpr.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/basicdefinitions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/traits.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/setup.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/interactions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particletype.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/topology.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/integrator.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/vector.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/calculator.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/simulationstate.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nblib.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/kerneloptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particlesequencer.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/exception.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/molecules.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/box.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi_d.so.10.0.0 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi_d.so.10 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi_d.so -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/pkgconfig/libgromacs_mpi_d.pc -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gromacs_mpi_d/libgromacs.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gromacs_mpi_d/libgromacs-release.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gromacs_mpi_d/gromacs_mpi_d-config.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gromacs_mpi_d/gromacs_mpi_d-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gromacs_mpi_d/gromacs-hints_mpi_d.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx_mpi_d -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx-completion-gmx_mpi_d.bash -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-spol.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-chi.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hydorder.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-saltbr.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-analyze.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-lie.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-spatial.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dos.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-vanhove.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-tcaf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-current.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rotmat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rmsf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmr.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-disre.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dipoles.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-polystat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-editconf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-grompp.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-check.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmens.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-solvate.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-clustsize.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-densorder.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-filter.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-angle.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-densmap.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-wham.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-h2order.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-wheel.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-select.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rama.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-confrms.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-density.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-helixorient.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-eneconv.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sasa.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rdf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-helix.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-anaeig.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genrestr.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mdrun.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rotacf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mindist.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-freevolume.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pairdist.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genconf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-bundle.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hbond.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-covar.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sham.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mdmat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjconv.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjorder.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gangle.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rms.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dssp.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genion.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-x2top.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmeig.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-awh.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-bar.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dump.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gyrate.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sigeps.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-cluster.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-report-methods.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-help.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjcat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-make_edi.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-principal.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-potential.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trajectory.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-traj.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-enemat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-velacc.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-energy.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-distance.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dielectric.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-order.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-msd.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pme_error.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-scattering.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -j42 -C build/basic install DESTDIR=/build/reproducible-path/gromacs-2025.1/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/basic/CMakeFiles /build/reproducible-path/gromacs-2025.1/build/basic//CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build [ 0%] Built target internal_rpc_xdr [ 0%] Built target scanner [ 0%] Built target lmfit_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 2%] Built target tng_io_obj [ 2%] Built target linearalgebra [ 2%] Built target energyanalysis /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend [ 2%] Built target mdrun_objlib [ 6%] Built target thread_mpi [ 6%] Built target gmx_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" [ 6%] Built target options make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 8%] Built target release-version-info make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build [ 12%] Built target colvars_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 14%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build [ 14%] Built target taskassignment make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 16%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 95%] Built target libgromacs /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/depend /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/share/template /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/share/template /build/reproducible-path/gromacs-2025.1/build/basic/share/template/CMakeFiles/template.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'share/template/CMakeFiles/template.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 95%] Built target gmx [ 95%] Built target template [ 97%] Built target gmxapi [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [100%] Built target argon-forces-integration [100%] Built target methane-water-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/basic/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[2]: Nothing to be done for 'preinstall'. make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' Install the project... /usr/bin/cmake -P cmake_install.cmake -- Install configuration: "Release" -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/template/CMakeLists.txt -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/template/README -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/template/template.cpp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/template/Makefile.pkg -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/template/cmake/FindGROMACS.cmake -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/README.tutor -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/electroneg.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/atom_nom.tbl -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/elements.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexspce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/edissoc.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG53a5.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ps.m2p -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG43a2.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG53a6.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG45a3.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/random.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/co-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-12.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/vdw-msms.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/specbond.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/defselection.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/atommass.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ss.map -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/vdwradii.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-8.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spc216.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/bonds.dlg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residues.dtd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/export.dlg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/xlateat.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residues.xml -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-11.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip5p.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexspc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/sw.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip4p.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/dgsolv.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/cb-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ha-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/nsfactor.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-10.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/sfactor.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residuetypes.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG43a1.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/surface.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/README -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/phbres.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/refi_aa.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ca-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-9.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC.zsh -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC.csh -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/demux.pl -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/xplor2gmx.pl -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/mdtypes -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/mdtypes/inputrec.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/mdtypes/md_enums.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/fileptr.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/flags.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/enumerationhelpers.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/smalloc.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/classhelpers.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/pleasecite.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/unique_cptr.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/gmxassert.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/stringutil.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/arrayref.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/real.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/baseversion.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/range.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/programcontext.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/exceptions.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/basedefinitions.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/listoflists.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/current_function.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/futil.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/trajectory -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/trajectory/trajectoryframe.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/topology -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/topology/forcefieldparameters.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/topology/index.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/topology/topology.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/topology/ifunc.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/topology/topology_enums.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/topology/atoms.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/topology/symtab.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/topology/block.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/topology/idef.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/topology/atomprop.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/restraint -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/restraint/restraintpotential.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/ioptionscontainerwithsections.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/ioptionscontainer.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/basicoptions.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/timeunitmanager.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/options.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/ioptionsbehavior.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/abstractoption.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/optionfiletype.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/ivaluestore.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/filenameoption.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/filenameoptionmanager.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/optionflags.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/modules -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/modules/lifetime.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/modules/average.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/modules/plot.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/modules/histogram.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/modules/displacement.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/arraydata.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/dataframe.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/datamodule.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/abstractdata.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/analysisdata.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/math -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/math/vectypes.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/math/do_fit.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/math/utilities.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/math/vec.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/math/functions.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/math/units.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/pbcutil -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/pbcutil/pbc.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/trajectoryanalysis -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/trajectoryanalysis/cmdlinerunner.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysissettings.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysismodule.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/trajectoryanalysis/topologyinformation.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection/selectioncollection.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection/selectionoptionbehavior.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection/indexutil.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection/nbsearch.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection/selectionoption.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection/selection.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection/selectionenums.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection/selectionoptionmanager.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection/position.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/fileio -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/fileio/oenv.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/fileio/filetypes.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/fileio/trxio.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/fileio/confio.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/fileio/tpxio.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/fileio/pdbio.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/version.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/libgromacs_export.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgmxapi.so.0.4.0 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgmxapi.so.0 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgmxapi.so -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-release.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/context.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat/tpr.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat/mdparams.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session/resources.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapicompat.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapi.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/status.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/system.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/tpr.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/basicdefinitions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/traits.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/setup.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/interactions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particletype.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/topology.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/integrator.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/vector.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/calculator.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/simulationstate.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nblib.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/kerneloptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particlesequencer.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/exception.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/molecules.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/box.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/external/boost/stl_interfaces/fwd.hpp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/external/boost/stl_interfaces/iterator_interface.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs.so.10.0.0 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs.so.10 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs.so -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/pkgconfig/libgromacs.pc -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gromacs/libgromacs.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gromacs/libgromacs-release.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gromacs/gromacs-config.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gromacs/gromacs-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gromacs/gromacs-hints.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx-completion-gmx.bash -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-spol.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-chi.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hydorder.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-saltbr.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-analyze.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-lie.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-spatial.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dos.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-vanhove.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-tcaf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-current.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rotmat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rmsf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmr.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-disre.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dipoles.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-polystat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-editconf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-grompp.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-check.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmens.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-solvate.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-clustsize.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-densorder.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-filter.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-angle.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-densmap.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-wham.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-h2order.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-wheel.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-select.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rama.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-confrms.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-density.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-helixorient.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-eneconv.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sasa.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rdf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-helix.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-anaeig.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genrestr.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mdrun.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rotacf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mindist.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-freevolume.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pairdist.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genconf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-bundle.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hbond.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-covar.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sham.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mdmat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjconv.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjorder.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gangle.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rms.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dssp.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genion.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-x2top.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmeig.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-awh.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-bar.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dump.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gyrate.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sigeps.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-cluster.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-report-methods.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-help.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjcat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-make_edi.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-principal.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-potential.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trajectory.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-traj.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-enemat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-velacc.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-energy.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-distance.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dielectric.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-order.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-msd.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pme_error.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-scattering.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -j42 -C build/basic-dp install DESTDIR=/build/reproducible-path/gromacs-2025.1/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/basic-dp/CMakeFiles /build/reproducible-path/gromacs-2025.1/build/basic-dp//CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build [ 0%] Built target internal_rpc_xdr make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 0%] Built target lmfit_objlib [ 0%] Built target scanner [ 0%] Built target linearalgebra [ 2%] Built target tng_io_obj [ 2%] Built target energyanalysis /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend [ 2%] Built target mdrun_objlib [ 6%] Built target thread_mpi [ 6%] Built target gmx_objlib [ 6%] Built target options make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 6%] Built target release-version-info make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build [ 10%] Built target colvars_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 12%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build [ 12%] Built target taskassignment make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 14%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 95%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 95%] Built target gmx [ 97%] Built target gmxapi [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [100%] Built target argon-forces-integration [100%] Built target methane-water-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/basic-dp/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[2]: Nothing to be done for 'preinstall'. make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' Install the project... /usr/bin/cmake -P cmake_install.cmake -- Install configuration: "Release" -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/README.tutor -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/electroneg.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/atom_nom.tbl -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/elements.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexspce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/edissoc.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG53a5.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ps.m2p -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG43a2.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG53a6.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG45a3.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/random.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/co-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-12.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/vdw-msms.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/specbond.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/defselection.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/atommass.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ss.map -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/vdwradii.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-8.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spc216.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/bonds.dlg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residues.dtd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/export.dlg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/xlateat.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residues.xml -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-11.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip5p.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexspc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/sw.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip4p.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/dgsolv.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/cb-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ha-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/nsfactor.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-10.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/sfactor.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residuetypes.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG43a1.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/surface.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/README -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/phbres.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/refi_aa.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ca-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-9.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC.zsh -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC.csh -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/demux.pl -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/xplor2gmx.pl -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgmxapi_d.so.0.4.0 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgmxapi_d.so.0 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgmxapi_d.so -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-release.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/context.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat/tpr.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat/mdparams.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session/resources.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapicompat.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapi.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/status.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/system.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/tpr.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/basicdefinitions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/traits.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/setup.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/interactions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particletype.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/topology.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/integrator.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/vector.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/calculator.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/simulationstate.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nblib.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/kerneloptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particlesequencer.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/exception.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/molecules.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/box.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_d.so.10.0.0 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_d.so.10 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_d.so -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/pkgconfig/libgromacs_d.pc -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gromacs_d/libgromacs.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gromacs_d/libgromacs-release.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gromacs_d/gromacs_d-config.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gromacs_d/gromacs_d-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gromacs_d/gromacs-hints_d.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx_d -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx-completion-gmx_d.bash -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-spol.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-chi.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hydorder.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-saltbr.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-analyze.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-lie.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-spatial.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dos.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-vanhove.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-tcaf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-current.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rotmat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rmsf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmr.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-disre.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dipoles.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-polystat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-editconf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-grompp.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-check.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmens.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-solvate.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-clustsize.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-densorder.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-filter.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-angle.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-densmap.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-wham.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-h2order.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-wheel.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-select.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rama.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-confrms.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-density.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-helixorient.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-eneconv.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sasa.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rdf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-helix.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-anaeig.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genrestr.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mdrun.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rotacf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mindist.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-freevolume.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pairdist.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genconf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-bundle.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hbond.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-covar.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sham.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mdmat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjconv.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjorder.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gangle.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rms.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dssp.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genion.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-x2top.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmeig.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-awh.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-bar.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dump.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gyrate.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sigeps.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-cluster.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-report-methods.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-help.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjcat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-make_edi.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-principal.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-potential.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trajectory.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-traj.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-enemat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-velacc.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-energy.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-distance.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dielectric.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-order.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-msd.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pme_error.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-scattering.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' chrpath -d /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx_mpi /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx_mpi_d chrpath -d /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/*/libgromacs_mpi*.so.* perl -lne 'print' /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx-completion.bash \ /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx-completion-*.bash > \ /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx-completion-concat mv /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/demux.pl /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/demux mv /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/xplor2gmx.pl /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/xplor2gmx dh_install -a dh_installdocs -a dh_installchangelogs -a dh_installman -a dh_bash-completion -a dh_lintian -a dh_link -a dh_testdir -i dh_testroot -i dh_installdirs -i dh_install -i dh_installdocs -i dh_installchangelogs -i dh_installman -i find /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/ -type f -a \( -name '*.md5' -o -name '*.map' \) -delete rdfind -outputname /dev/null -makesymlinks true /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/ Now scanning "/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc", found 24749 files. Now have 24749 files in total. Removed 0 files due to nonunique device and inode. Total size is 413948829 bytes or 395 MiB Removed 8194 files due to unique sizes from list. 16555 files left. Now eliminating candidates based on first bytes: removed 3528 files from list. 13027 files left. Now eliminating candidates based on last bytes: removed 1806 files from list. 11221 files left. Now eliminating candidates based on sha1 checksum: removed 3656 files from list. 7565 files left. It seems like you have 7565 files that are not unique Totally, 26 MiB can be reduced. Now making results file /dev/null Now making symbolic links. creating Making 4404 links. symlinks -r -s -c /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/ absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2025/major/api.rst.txt -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2024/major/api.rst.txt changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2025/major/api.rst.txt -> ../../2024/major/api.rst.txt absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dot_inline_dotgraph_4.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dot_inline_dotgraph_6.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dot_inline_dotgraph_4.svg -> ../html-full/dot_inline_dotgraph_6.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__idef-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__idef-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__idef-members.xhtml -> ../html-full/structt__idef-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_8_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_8_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_8_dark.png -> ../html-full/form_8_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_71.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_250.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_71.svg -> ../html-full/inherit_graph_250.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_106.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_249.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_106.svg -> ../html-lib/inherit_graph_249.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1GridDimensions__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1GridDimensions__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1GridDimensions__coll__graph.svg -> ../html-full/structgmx_1_1GridDimensions__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionflags_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/optionflags_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionflags_8h__incl.svg -> ../html-full/optionflags_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_157.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_661.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_157.svg -> ../html-full/inherit_graph_661.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_137.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_595.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_137.svg -> ../html-full/inherit_graph_595.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_func_h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_h.xhtml -> ../html-lib/namespacemembers_func_h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/folderclosed.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/folderclosed.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/folderclosed.svg -> ../html-full/folderclosed.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000165_000081.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000166_000082.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000165_000081.xhtml -> ../html-full/dir_000166_000082.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_170.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_707.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_170.svg -> ../html-full/inherit_graph_707.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PairSearch-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PairSearch-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PairSearch-members.xhtml -> ../html-full/classgmx_1_1PairSearch-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000080_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000081_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000080_000002.xhtml -> ../html-lib/dir_000081_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_247.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1123.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_247.svg -> ../html-full/inherit_graph_1123.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/fft_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/fft_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/fft_8h__incl.svg -> ../html-full/fft_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg -> ../html-full/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TextLineWrapper-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextLineWrapper-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TextLineWrapper-members.xhtml -> ../html-full/classgmx_1_1TextLineWrapper-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1test_1_1TestSystem__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1test_1_1TestSystem__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1test_1_1TestSystem__coll__graph.svg -> ../html-full/structgmx_1_1test_1_1TestSystem__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringOption__inherit__graph.svg -> ../html-full/classgmx_1_1StringOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_4.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_25.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_4.svg -> ../html-full/inherit_graph_25.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1DataFileInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1DataFileInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1DataFileInfo-members.xhtml -> ../html-full/structgmx_1_1DataFileInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetTimeStep.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetTimeStep.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetTimeStep.xhtml -> ../html-lib/classgmx_1_1SetTimeStep.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BenchmarkSystem.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1BenchmarkSystem.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BenchmarkSystem.xhtml -> ../html-lib/structgmx_1_1BenchmarkSystem.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetStartTime__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetStartTime__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetStartTime__coll__graph.svg -> ../html-full/classgmx_1_1SetStartTime__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structWaterMolecule-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structWaterMolecule-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structWaterMolecule-members.xhtml -> ../html-full/structWaterMolecule-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TrajectoryFrameWriter-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TrajectoryFrameWriter-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TrajectoryFrameWriter-members.xhtml -> ../html-full/classgmx_1_1TrajectoryFrameWriter-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NNPotTopologyPreprocessor-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NNPotTopologyPreprocessor-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NNPotTopologyPreprocessor-members.xhtml -> ../html-lib/classgmx_1_1NNPotTopologyPreprocessor-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000116_000062.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000117_000063.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000116_000062.xhtml -> ../html-lib/dir_000117_000063.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/analysisdata_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/analysisdata_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/analysisdata_8h__incl.svg -> ../html-full/analysisdata_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ICommandLineModule-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ICommandLineModule-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ICommandLineModule-members.xhtml -> ../html-full/classgmx_1_1ICommandLineModule-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000165_000168.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000166_000169.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000165_000168.xhtml -> ../html-full/dir_000166_000169.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetAtoms-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetAtoms-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetAtoms-members.xhtml -> ../html-full/classgmx_1_1SetAtoms-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OptionSection__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionSection__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OptionSection__inherit__graph.svg -> ../html-full/classgmx_1_1OptionSection__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_33.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_139.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_33.svg -> ../html-full/inherit_graph_139.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_17_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_30_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_17_dark.png -> ../html-full/form_30_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ModularSimulatorError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ModularSimulatorError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ModularSimulatorError-members.xhtml -> ../html-full/classgmx_1_1ModularSimulatorError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__cj__packed__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__cj__packed__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__cj__packed__t-members.xhtml -> ../html-full/structgmx_1_1nbnxn__cj__packed__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/minusd.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/minusd.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/minusd.svg -> ../html-full/minusd.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structPbcAiuc.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structPbcAiuc.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structPbcAiuc.xhtml -> ../html-full/structPbcAiuc.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_149.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_648.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_149.svg -> ../html-full/inherit_graph_648.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioptionscontainerwithsections_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/ioptionscontainerwithsections_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioptionscontainerwithsections_8h__incl.svg -> ../html-full/ioptionscontainerwithsections_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_135.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_588.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_135.svg -> ../html-full/inherit_graph_588.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_128.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_519.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_128.svg -> ../html-full/inherit_graph_519.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_145.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_609.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_145.svg -> ../html-full/inherit_graph_609.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_66.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_240.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_66.svg -> ../html-full/inherit_graph_240.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000124_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000125_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000124_000002.xhtml -> ../html-lib/dir_000125_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/globals_func.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/globals_func.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/globals_func.xhtml -> ../html-lib/globals_func.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/analysissettings_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/analysissettings_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/analysissettings_8h__incl.svg -> ../html-full/analysissettings_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_1_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_1_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_1_dark.png -> ../html-full/form_1_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_227.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1046.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_227.svg -> ../html-full/inherit_graph_1046.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/timeunitmanager_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/timeunitmanager_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/timeunitmanager_8h__incl.svg -> ../html-full/timeunitmanager_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/topologyinformation_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/topologyinformation_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/topologyinformation_8h__incl.svg -> ../html-full/topologyinformation_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_133.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_571.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_133.svg -> ../html-full/inherit_graph_571.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structwallcc__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structwallcc__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structwallcc__t-members.xhtml -> ../html-full/structwallcc__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_2.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_2.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_2.svg -> ../html-full/msc_inline_mscgraph_2.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000017_000007.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000017_000007.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000017_000007.xhtml -> ../html-full/dir_000017_000007.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/register_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/register_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/register_8h.xhtml -> ../html-full/register_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1AtomPair-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1AtomPair-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1AtomPair-members.xhtml -> ../html-full/structgmx_1_1AtomPair-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_58.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_192.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_58.svg -> ../html-full/inherit_graph_192.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_8.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_13.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_8.svg -> ../html-full/msc_inline_mscgraph_13.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_19.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_76.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_19.svg -> ../html-full/inherit_graph_76.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000058_000169.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000059_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000058_000169.xhtml -> ../html-full/dir_000059_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/resall_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/resall_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/resall_8h__incl.svg -> ../html-lib/resall_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/testmodule_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/testmodule_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/testmodule_8h.xhtml -> ../html-lib/testmodule_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataDisplacementModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataDisplacementModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataDisplacementModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataDisplacementModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TabulatedNormalDistribution_1_1param__type-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TabulatedNormalDistribution_1_1param__type-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TabulatedNormalDistribution_1_1param__type-members.xhtml -> ../html-full/classgmx_1_1TabulatedNormalDistribution_1_1param__type-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_108.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_453.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_108.svg -> ../html-full/inherit_graph_453.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000111_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000112_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000111_000002.xhtml -> ../html-lib/dir_000112_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_238.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1102.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_238.svg -> ../html-full/inherit_graph_1102.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/api_2legacy_2include_2gromacs_2options_2options_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/api_2legacy_2include_2gromacs_2options_2options_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/api_2legacy_2include_2gromacs_2options_2options_8h.xhtml -> ../html-lib/api_2legacy_2include_2gromacs_2options_2options_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnergyAccumulator_3_01useEnergyGroups_00_01false_01_4.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyAccumulator_3_01useEnergyGroups_00_01false_01_4.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnergyAccumulator_3_01useEnergyGroups_00_01false_01_4.xhtml -> ../html-full/classgmx_1_1EnergyAccumulator_3_01useEnergyGroups_00_01false_01_4.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_k.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_k.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_k.xhtml -> ../html-full/namespacemembers_k.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SelectionTopologyProperties.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SelectionTopologyProperties.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SelectionTopologyProperties.xhtml -> ../html-full/structgmx_1_1SelectionTopologyProperties.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/average_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/average_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/average_8h.xhtml -> ../html-lib/average_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SimulatorStateData-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SimulatorStateData-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SimulatorStateData-members.xhtml -> ../html-full/structgmx_1_1SimulatorStateData-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_9.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_9.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_9.png -> ../html-full/form_9.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PairlistSets-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PairlistSets-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PairlistSets-members.xhtml -> ../html-full/classgmx_1_1PairlistSets-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_v.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_v.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_v.xhtml -> ../html-lib/namespacemembers_v.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_31_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_61_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_31_dark.png -> ../html-full/form_61_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DoubleOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DoubleOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DoubleOptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1DoubleOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/docd.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/docd.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/docd.svg -> ../html-full/docd.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_120.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_493.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_120.svg -> ../html-full/inherit_graph_493.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/basedefinitions_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/basedefinitions_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/basedefinitions_8h__incl.svg -> ../html-full/basedefinitions_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/exponentialdistribution_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/exponentialdistribution_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/exponentialdistribution_8h__incl.svg -> ../html-full/exponentialdistribution_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/repeatingsection_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/repeatingsection_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/repeatingsection_8h.xhtml -> ../html-lib/repeatingsection_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nav_f.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nav_f.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nav_f.png -> ../html-full/nav_f.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/arraysize_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/arraysize_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/arraysize_8h.xhtml -> ../html-lib/arraysize_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_9.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_49.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_9.svg -> ../html-full/inherit_graph_49.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000110_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000111_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000110_000002.xhtml -> ../html-full/dir_000111_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000144_000169.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000145_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000144_000169.xhtml -> ../html-lib/dir_000145_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_122.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_500.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_122.svg -> ../html-full/inherit_graph_500.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ToleranceError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ToleranceError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ToleranceError-members.xhtml -> ../html-full/classgmx_1_1ToleranceError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__cj__packed__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__cj__packed__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__cj__packed__t.xhtml -> ../html-full/structgmx_1_1nbnxn__cj__packed__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_1.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_1.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_1.svg -> ../html-full/msc_inline_mscgraph_1.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000072_000026.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000073_000026.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000072_000026.xhtml -> ../html-lib/dir_000073_000026.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NormalDistribution.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NormalDistribution.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NormalDistribution.xhtml -> ../html-full/classgmx_1_1NormalDistribution.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__moltype__t__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__moltype__t__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__moltype__t__coll__graph.svg -> ../html-full/structgmx__moltype__t__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000089_000007.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000090_000007.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000089_000007.xhtml -> ../html-full/dir_000090_000007.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ProcessFrameConversion-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ProcessFrameConversion-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ProcessFrameConversion-members.xhtml -> ../html-full/classgmx_1_1ProcessFrameConversion-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000131_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000132_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000131_000002.xhtml -> ../html-lib/dir_000132_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FloatOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FloatOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FloatOptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1FloatOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_98.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_384.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_98.svg -> ../html-full/inherit_graph_384.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selection_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selection_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selection_8h.xhtml -> ../html-lib/selection_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationAlgorithmSetupError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationAlgorithmSetupError__inherit__graph.svg -> ../html-full/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_46.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_156.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_46.svg -> ../html-full/inherit_graph_156.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/stringutil_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/stringutil_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/stringutil_8h__incl.svg -> ../html-full/stringutil_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_26.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_104.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_26.svg -> ../html-full/inherit_graph_104.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataModuleParallel__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataModuleParallel__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataModuleParallel__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataModuleParallel__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_174.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_755.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_174.svg -> ../html-full/inherit_graph_755.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetTimeStep__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetTimeStep__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetTimeStep__coll__graph.svg -> ../html-full/classgmx_1_1SetTimeStep__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1CompileTimeStringJoin-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1CompileTimeStringJoin-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1CompileTimeStringJoin-members.xhtml -> ../html-full/structgmx_1_1CompileTimeStringJoin-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_140.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_598.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_140.svg -> ../html-full/inherit_graph_598.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataPlotSettings.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataPlotSettings.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataPlotSettings.xhtml -> ../html-lib/classgmx_1_1AnalysisDataPlotSettings.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionBehavior.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionBehavior.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionBehavior.xhtml -> ../html-lib/classgmx_1_1SelectionOptionBehavior.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnumOptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnumOptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1EnumOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/symtab_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/symtab_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/symtab_8h__incl.svg -> ../html-full/symtab_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structInteractionListHandle.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structInteractionListHandle.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structInteractionListHandle.xhtml -> ../html-full/structInteractionListHandle.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setstarttime_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/setstarttime_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setstarttime_8h__incl.svg -> ../html-full/setstarttime_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOption__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOption__coll__graph.svg -> ../html-full/classgmx_1_1FileNameOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SimulatorConfig-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SimulatorConfig-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SimulatorConfig-members.xhtml -> ../html-full/structgmx_1_1SimulatorConfig-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UserInputError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UserInputError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UserInputError-members.xhtml -> ../html-full/classgmx_1_1UserInputError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_249.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1125.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_249.svg -> ../html-full/inherit_graph_1125.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_102.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_423.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_102.svg -> ../html-full/inherit_graph_423.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__cj__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__cj__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__cj__t.xhtml -> ../html-full/structgmx_1_1nbnxn__cj__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_83.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_291.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_83.svg -> ../html-full/inherit_graph_291.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_252.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1130.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_252.svg -> ../html-full/inherit_graph_1130.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_200.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_956.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_200.svg -> ../html-full/inherit_graph_956.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1H5md-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1H5md-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1H5md-members.xhtml -> ../html-full/classgmx_1_1H5md-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_5.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_27.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_5.svg -> ../html-full/inherit_graph_27.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_250.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1127.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_250.svg -> ../html-full/inherit_graph_1127.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000088_000066.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000089_000067.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000088_000066.xhtml -> ../html-lib/dir_000089_000067.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOption__inherit__graph.svg -> ../html-full/classgmx_1_1SelectionOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structPbcAiuc-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structPbcAiuc-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structPbcAiuc-members.xhtml -> ../html-full/structPbcAiuc-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataValue.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataValue.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataValue.xhtml -> ../html-full/classgmx_1_1AnalysisDataValue.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ElementNotFoundError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ElementNotFoundError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ElementNotFoundError__inherit__graph.svg -> ../html-full/classgmx_1_1ElementNotFoundError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_991d69cdcf3b0071ea60d8f00677bf1a.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_991d69cdcf3b0071ea60d8f00677bf1a.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_991d69cdcf3b0071ea60d8f00677bf1a.xhtml -> ../html-full/dir_991d69cdcf3b0071ea60d8f00677bf1a.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CheckpointError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CheckpointError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CheckpointError__coll__graph.svg -> ../html-full/classgmx_1_1CheckpointError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RangePartitioning.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RangePartitioning.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RangePartitioning.xhtml -> ../html-full/classgmx_1_1RangePartitioning.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BoolType.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1BoolType.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BoolType.xhtml -> ../html-lib/structgmx_1_1BoolType.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectioncollection_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/selectioncollection_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectioncollection_8h__incl.svg -> ../html-full/selectioncollection_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_722cc9c213a4257cb0b17841f3a71d25.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_722cc9c213a4257cb0b17841f3a71d25.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_722cc9c213a4257cb0b17841f3a71d25.xhtml -> ../html-full/dir_722cc9c213a4257cb0b17841f3a71d25.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/displacement_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/displacement_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/displacement_8h.xhtml -> ../html-lib/displacement_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/plus.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/plus.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/plus.svg -> ../html-full/plus.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DiagonalMasker.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DiagonalMasker.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DiagonalMasker.xhtml -> ../html-lib/classgmx_1_1DiagonalMasker.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/unique__cptr_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/unique__cptr_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/unique__cptr_8h__incl.svg -> ../html-full/unique__cptr_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_11.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_51.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_11.svg -> ../html-full/inherit_graph_51.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_0.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_19.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_0.svg -> ../html-full/inherit_graph_19.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dataframe_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dataframe_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dataframe_8h__incl.svg -> ../html-full/dataframe_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_232.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1088.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_232.svg -> ../html-full/inherit_graph_1088.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classWarningHandler-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classWarningHandler-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classWarningHandler-members.xhtml -> ../html-full/classWarningHandler-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldTabulated_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldTabulated_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldTabulated_01_4-members.xhtml -> ../html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldTabulated_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_152.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_651.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_152.svg -> ../html-full/inherit_graph_651.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/graph_legend.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/graph_legend.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/graph_legend.xhtml -> ../html-full/graph_legend.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlineprogramcontext_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlineprogramcontext_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlineprogramcontext_8h__incl.svg -> ../html-full/cmdlineprogramcontext_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_75.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_270.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_75.svg -> ../html-full/inherit_graph_270.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RocfftInitializer-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RocfftInitializer-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RocfftInitializer-members.xhtml -> ../html-full/classgmx_1_1RocfftInitializer-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSettleWaterTopology-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSettleWaterTopology-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSettleWaterTopology-members.xhtml -> ../html-full/structSettleWaterTopology-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_104.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_425.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_104.svg -> ../html-full/inherit_graph_425.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/baseversion_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/baseversion_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/baseversion_8h__dep__incl.svg -> ../html-lib/baseversion_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__xpmelmt.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__xpmelmt.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__xpmelmt.xhtml -> ../html-full/structt__xpmelmt.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/isectionstorage_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/isectionstorage_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/isectionstorage_8h__dep__incl.svg -> ../html-lib/isectionstorage_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_121.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_278.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_121.svg -> ../html-lib/inherit_graph_278.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_226.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1041.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_226.svg -> ../html-full/inherit_graph_1041.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EqualCaseInsensitive.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EqualCaseInsensitive.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EqualCaseInsensitive.xhtml -> ../html-full/classgmx_1_1EqualCaseInsensitive.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioutputadapter_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ioutputadapter_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioutputadapter_8h.xhtml -> ../html-lib/ioutputadapter_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OutputSelector__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OutputSelector__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OutputSelector__inherit__graph.svg -> ../html-full/classgmx_1_1OutputSelector__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IFrameConverter-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IFrameConverter-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IFrameConverter-members.xhtml -> ../html-full/classgmx_1_1IFrameConverter-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/errorcodes_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/errorcodes_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/errorcodes_8h.xhtml -> ../html-lib/errorcodes_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_212.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_989.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_212.svg -> ../html-full/inherit_graph_989.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000160_000168.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000161_000169.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000160_000168.xhtml -> ../html-full/dir_000161_000169.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_172.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_723.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_172.svg -> ../html-full/inherit_graph_723.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_62.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_224.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_62.svg -> ../html-full/inherit_graph_224.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractAverageHistogram__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractAverageHistogram__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractAverageHistogram__inherit__graph.svg -> ../html-full/classgmx_1_1AbstractAverageHistogram__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000059_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000060_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000059_000002.xhtml -> ../html-full/dir_000060_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnumOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnumOptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1EnumOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_125.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_516.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_125.svg -> ../html-full/inherit_graph_516.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetBox__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetBox__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetBox__coll__graph.svg -> ../html-full/classgmx_1_1SetBox__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_1cf35e38591e8e73a4382cc8c8a3cf37.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_1cf35e38591e8e73a4382cc8c8a3cf37.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_1cf35e38591e8e73a4382cc8c8a3cf37.xhtml -> ../html-full/dir_1cf35e38591e8e73a4382cc8c8a3cf37.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classBalanceRegion-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classBalanceRegion-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classBalanceRegion-members.xhtml -> ../html-full/classBalanceRegion-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000164_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000165_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000164_000002.xhtml -> ../html-lib/dir_000165_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1GridDimensions-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1GridDimensions-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1GridDimensions-members.xhtml -> ../html-full/structgmx_1_1GridDimensions-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_25.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_103.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_25.svg -> ../html-full/inherit_graph_103.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1NbnxnPairlistCpu__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1NbnxnPairlistCpu__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1NbnxnPairlistCpu__coll__graph.svg -> ../html-full/structgmx_1_1NbnxnPairlistCpu__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_09141f8584d4385ef272b4a84e5b3373.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_09141f8584d4385ef272b4a84e5b3373.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_09141f8584d4385ef272b4a84e5b3373.xhtml -> ../html-full/dir_09141f8584d4385ef272b4a84e5b3373.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_1beec4451a575fca81beb42517047512.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_1beec4451a575fca81beb42517047512.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_1beec4451a575fca81beb42517047512.xhtml -> ../html-full/dir_1beec4451a575fca81beb42517047512.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_77.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_277.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_77.svg -> ../html-full/inherit_graph_277.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/init_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/init_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/init_8h__dep__incl.svg -> ../html-lib/init_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_95.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_367.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_95.svg -> ../html-full/inherit_graph_367.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UniformIntDistribution_1_1param__type.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UniformIntDistribution_1_1param__type.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UniformIntDistribution_1_1param__type.xhtml -> ../html-full/classgmx_1_1UniformIntDistribution_1_1param__type.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/futil_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/futil_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/futil_8h__incl.svg -> ../html-full/futil_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DomainCommBackward-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DomainCommBackward-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DomainCommBackward-members.xhtml -> ../html-full/classgmx_1_1DomainCommBackward-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_39.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_148.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_39.svg -> ../html-full/inherit_graph_148.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/folderopen.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/folderopen.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/folderopen.svg -> ../html-full/folderopen.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__ilist.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__ilist.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__ilist.xhtml -> ../html-full/structt__ilist.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetForces__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetForces__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetForces__coll__graph.svg -> ../html-full/classgmx_1_1SetForces__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000112_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000113_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000112_000002.xhtml -> ../html-lib/dir_000113_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/seed_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/seed_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/seed_8h__incl.svg -> ../html-full/seed_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetVelocities.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetVelocities.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetVelocities.xhtml -> ../html-lib/classgmx_1_1SetVelocities.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000054_000169.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000054_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000054_000169.xhtml -> ../html-full/dir_000054_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1Profiling.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Profiling.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1Profiling.xhtml -> ../html-lib/classgmx_1_1Profiling.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetStartTime.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetStartTime.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetStartTime.xhtml -> ../html-lib/classgmx_1_1SetStartTime.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/coordinatefile_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/coordinatefile_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/coordinatefile_8h__incl.svg -> ../html-full/coordinatefile_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1gmx__cache__protect__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1gmx__cache__protect__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1gmx__cache__protect__t.xhtml -> ../html-full/structgmx_1_1gmx__cache__protect__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_44.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_153.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_44.svg -> ../html-full/inherit_graph_153.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000120_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000121_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000120_000002.xhtml -> ../html-lib/dir_000121_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_24_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_37_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_24_dark.png -> ../html-full/form_37_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/abstractsection_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/abstractsection_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/abstractsection_8h.xhtml -> ../html-lib/abstractsection_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selection_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/selection_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selection_8h__incl.svg -> ../html-full/selection_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_21.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_83.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_21.svg -> ../html-full/inherit_graph_83.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataSimpleHistogramModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataSimpleHistogramModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataSimpleHistogramModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataSimpleHistogramModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/listoflists_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/listoflists_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/listoflists_8h__incl.svg -> ../html-full/listoflists_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/state_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/state_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/state_8h__incl.svg -> ../html-full/state_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structFEPStateValue-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structFEPStateValue-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structFEPStateValue-members.xhtml -> ../html-full/structFEPStateValue-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/localatomsetdata_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/localatomsetdata_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/localatomsetdata_8h__dep__incl.svg -> ../html-lib/localatomsetdata_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetVelocities__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetVelocities__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetVelocities__inherit__graph.svg -> ../html-full/classgmx_1_1SetVelocities__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InconsistentInputError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InconsistentInputError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InconsistentInputError__coll__graph.svg -> ../html-full/classgmx_1_1InconsistentInputError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_41.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_150.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_41.svg -> ../html-full/inherit_graph_150.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ExponentialDistribution_1_1param__type.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ExponentialDistribution_1_1param__type.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ExponentialDistribution_1_1param__type.xhtml -> ../html-full/classgmx_1_1ExponentialDistribution_1_1param__type.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UniformIntDistribution-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UniformIntDistribution-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UniformIntDistribution-members.xhtml -> ../html-full/classgmx_1_1UniformIntDistribution-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioutputadapter_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/ioutputadapter_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioutputadapter_8h__incl.svg -> ../html-full/ioutputadapter_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_13.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_53.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_13.svg -> ../html-full/inherit_graph_53.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DomainCommForward.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DomainCommForward.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DomainCommForward.xhtml -> ../html-lib/classgmx_1_1DomainCommForward.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1RocfftPlan.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1RocfftPlan.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1RocfftPlan.xhtml -> ../html-lib/structgmx_1_1RocfftPlan.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlinemodule_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlinemodule_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlinemodule_8h__incl.svg -> ../html-full/cmdlinemodule_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_d01c07398b4254f96a7150c96b79b270.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_d01c07398b4254f96a7150c96b79b270.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_d01c07398b4254f96a7150c96b79b270.xhtml -> ../html-full/dir_d01c07398b4254f96a7150c96b79b270.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataModuleParallel-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataModuleParallel-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataModuleParallel-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataModuleParallel-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PairlistSets.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PairlistSets.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PairlistSets.xhtml -> ../html-lib/classgmx_1_1PairlistSets.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PotentialPointData-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PotentialPointData-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PotentialPointData-members.xhtml -> ../html-full/classgmx_1_1PotentialPointData-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/average_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/average_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/average_8h__incl.svg -> ../html-full/average_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1SelectionOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setprecision_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setprecision_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setprecision_8h.xhtml -> ../html-lib/setprecision_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_143.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_601.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_143.svg -> ../html-full/inherit_graph_601.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionoptionbehavior_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/selectionoptionbehavior_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionoptionbehavior_8h__incl.svg -> ../html-full/selectionoptionbehavior_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_7.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_7.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_7.png -> ../html-full/form_7.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setatoms_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setatoms_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setatoms_8h.xhtml -> ../html-lib/setatoms_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/threefry_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/threefry_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/threefry_8h__incl.svg -> ../html-full/threefry_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_130.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_526.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_130.svg -> ../html-full/inherit_graph_526.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_11.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_16.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_11.svg -> ../html-full/msc_inline_mscgraph_16.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64Fast__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64Fast__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64Fast__coll__graph.svg -> ../html-full/classgmx_1_1ThreeFry2x64Fast__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/baseversion_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/baseversion_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/baseversion_8h.xhtml -> ../html-lib/baseversion_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataModuleSerial__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataModuleSerial__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataModuleSerial__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataModuleSerial__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/arrayrefwithpadding_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/arrayrefwithpadding_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/arrayrefwithpadding_8h__incl.svg -> ../html-full/arrayrefwithpadding_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_79.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_279.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_79.svg -> ../html-full/inherit_graph_279.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_194.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_942.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_194.svg -> ../html-full/inherit_graph_942.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000142_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000143_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000142_000002.xhtml -> ../html-lib/dir_000143_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000149_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000150_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000149_000002.xhtml -> ../html-lib/dir_000150_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tab_s.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tab_s.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tab_s.png -> ../html-full/tab_s.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ICommandLineOptionsModuleSettings-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ICommandLineOptionsModuleSettings-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ICommandLineOptionsModuleSettings-members.xhtml -> ../html-full/classgmx_1_1ICommandLineOptionsModuleSettings-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/basicoptions_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/basicoptions_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/basicoptions_8h__dep__incl.svg -> ../html-lib/basicoptions_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/settimestep_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/settimestep_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/settimestep_8h.xhtml -> ../html-lib/settimestep_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_49.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_159.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_49.svg -> ../html-full/inherit_graph_159.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlineparser_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlineparser_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlineparser_8h__incl.svg -> ../html-full/cmdlineparser_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_func.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func.xhtml -> ../html-full/namespacemembers_func.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_76.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_271.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_76.svg -> ../html-full/inherit_graph_271.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/functions_vars_j.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/functions_vars_j.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/functions_vars_j.xhtml -> ../html-lib/functions_vars_j.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/open.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/open.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/open.png -> ../html-full/open.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_15.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_15.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_15.png -> ../html-full/form_15.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_0ab95ba374ced1ab8f2104a2631bbc0c_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_0ab95ba374ced1ab8f2104a2631bbc0c_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_0ab95ba374ced1ab8f2104a2631bbc0c_dep.svg -> ../html-full/dir_0ab95ba374ced1ab8f2104a2631bbc0c_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionsection_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/optionsection_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionsection_8h.xhtml -> ../html-lib/optionsection_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_244.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1113.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_244.svg -> ../html-full/inherit_graph_1113.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOutputAdapter__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOutputAdapter__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOutputAdapter__inherit__graph.svg -> ../html-full/classgmx_1_1IOutputAdapter__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_4.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_9.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_4.svg -> ../html-full/msc_inline_mscgraph_9.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_156.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_660.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_156.svg -> ../html-full/inherit_graph_660.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_4.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_4.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_4.png -> ../html-full/form_4.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/settimestep_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/settimestep_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/settimestep_8h__incl.svg -> ../html-full/settimestep_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000040_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000040_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000040_000002.xhtml -> ../html-lib/dir_000040_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ModularSimulatorError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ModularSimulatorError__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ModularSimulatorError__inherit__graph.svg -> ../html-full/classgmx_1_1ModularSimulatorError__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1EnergyFunctionProperties-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1EnergyFunctionProperties-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1EnergyFunctionProperties-members.xhtml -> ../html-full/structgmx_1_1EnergyFunctionProperties-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_051edbf3de11cf568168f65483ae264b.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_051edbf3de11cf568168f65483ae264b.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_051edbf3de11cf568168f65483ae264b.xhtml -> ../html-full/dir_051edbf3de11cf568168f65483ae264b.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InconsistentInputError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InconsistentInputError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InconsistentInputError-members.xhtml -> ../html-full/classgmx_1_1InconsistentInputError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionBehavior__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionBehavior__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionBehavior__inherit__graph.svg -> ../html-full/classgmx_1_1SelectionOptionBehavior__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DataFileFinder.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DataFileFinder.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DataFileFinder.xhtml -> ../html-lib/classgmx_1_1DataFileFinder.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_190.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_935.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_190.svg -> ../html-full/inherit_graph_935.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataDisplacementModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataDisplacementModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataDisplacementModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataDisplacementModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnumClassSuitsEnumerationArray-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumClassSuitsEnumerationArray-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnumClassSuitsEnumerationArray-members.xhtml -> ../html-full/classgmx_1_1EnumClassSuitsEnumerationArray-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structIndexGroup.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structIndexGroup.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structIndexGroup.xhtml -> ../html-full/structIndexGroup.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_233.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1089.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_233.svg -> ../html-full/inherit_graph_1089.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/boundingbox_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/boundingbox_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/boundingbox_8h__incl.svg -> ../html-lib/boundingbox_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/filenameoption_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/filenameoption_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/filenameoption_8h.xhtml -> ../html-lib/filenameoption_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_36.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_143.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_36.svg -> ../html-full/inherit_graph_143.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NormalDistribution_1_1param__type.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NormalDistribution_1_1param__type.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NormalDistribution_1_1param__type.xhtml -> ../html-full/classgmx_1_1NormalDistribution_1_1param__type.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NonbondedBenchmarkInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NonbondedBenchmarkInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NonbondedBenchmarkInfo-members.xhtml -> ../html-full/classgmx_1_1NonbondedBenchmarkInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1INNPotModel.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1INNPotModel.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1INNPotModel.xhtml -> ../html-lib/classgmx_1_1INNPotModel.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/uniformrealdistribution_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/uniformrealdistribution_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/uniformrealdistribution_8h.xhtml -> ../html-lib/uniformrealdistribution_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TabulatedNormalDistribution_1_1param__type.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TabulatedNormalDistribution_1_1param__type.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TabulatedNormalDistribution_1_1param__type.xhtml -> ../html-full/classgmx_1_1TabulatedNormalDistribution_1_1param__type.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DoubleOptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DoubleOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DoubleOptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1DoubleOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000097_000092.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000098_000093.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000097_000092.xhtml -> ../html-lib/dir_000098_000093.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_187.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_918.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_187.svg -> ../html-full/inherit_graph_918.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1HaloExchange-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1HaloExchange-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1HaloExchange-members.xhtml -> ../html-full/classgmx_1_1HaloExchange-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_225.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1035.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_225.svg -> ../html-full/inherit_graph_1035.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_100.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_394.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_100.svg -> ../html-full/inherit_graph_394.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dot_inline_dotgraph_3.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dot_inline_dotgraph_5.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dot_inline_dotgraph_3.svg -> ../html-full/dot_inline_dotgraph_5.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_177.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_761.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_177.svg -> ../html-full/inherit_graph_761.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64-members.xhtml -> ../html-full/classgmx_1_1ThreeFry2x64-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractAnalysisArrayData__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractAnalysisArrayData__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractAnalysisArrayData__inherit__graph.svg -> ../html-lib/classgmx_1_1AbstractAnalysisArrayData__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ProcessFrameConversion__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ProcessFrameConversion__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ProcessFrameConversion__coll__graph.svg -> ../html-full/classgmx_1_1ProcessFrameConversion__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationSignal.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationSignal.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationSignal.xhtml -> ../html-full/classgmx_1_1SimulationSignal.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionManager__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionManager__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionManager__coll__graph.svg -> ../html-full/classgmx_1_1SelectionOptionManager__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000022_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000022_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000022_000002.xhtml -> ../html-full/dir_000022_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/programcontext_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/programcontext_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/programcontext_8h__incl.svg -> ../html-full/programcontext_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetForces-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetForces-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetForces-members.xhtml -> ../html-full/classgmx_1_1SetForces-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_127.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_518.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_127.svg -> ../html-full/inherit_graph_518.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000166_000009.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000167_000009.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000166_000009.xhtml -> ../html-lib/dir_000167_000009.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000132_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000133_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000132_000002.xhtml -> ../html-lib/dir_000133_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DomainPairComm-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DomainPairComm-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DomainPairComm-members.xhtml -> ../html-full/classgmx_1_1DomainPairComm-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/filenameoptionmanager_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/filenameoptionmanager_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/filenameoptionmanager_8h__incl.svg -> ../html-full/filenameoptionmanager_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_113.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_472.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_113.svg -> ../html-full/inherit_graph_472.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000144_000092.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000145_000093.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000144_000092.xhtml -> ../html-lib/dir_000145_000093.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__molblock__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__molblock__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__molblock__t.xhtml -> ../html-full/structgmx__molblock__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000091_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000092_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000091_000002.xhtml -> ../html-lib/dir_000092_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ExponentialDistribution.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ExponentialDistribution.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ExponentialDistribution.xhtml -> ../html-full/classgmx_1_1ExponentialDistribution.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_150.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_649.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_150.svg -> ../html-full/inherit_graph_649.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000151_000007.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000152_000007.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000151_000007.xhtml -> ../html-lib/dir_000152_000007.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_27_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_40_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_27_dark.png -> ../html-full/form_40_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/uniformrealdistribution_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/uniformrealdistribution_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/uniformrealdistribution_8h__incl.svg -> ../html-full/uniformrealdistribution_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_60.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_217.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_60.svg -> ../html-full/inherit_graph_217.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioptionscontainer_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/ioptionscontainer_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioptionscontainer_8h__incl.svg -> ../html-full/ioptionscontainer_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/hostallocator_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/hostallocator_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/hostallocator_8h__incl.svg -> ../html-full/hostallocator_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__filenm.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__filenm.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__filenm.xhtml -> ../html-full/structt__filenm.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_222.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1032.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_222.svg -> ../html-full/inherit_graph_1032.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_51.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_165.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_51.svg -> ../html-full/inherit_graph_165.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/outputselector_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/outputselector_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/outputselector_8h__incl.svg -> ../html-full/outputselector_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1PairsearchWork-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1PairsearchWork-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1PairsearchWork-members.xhtml -> ../html-full/structgmx_1_1PairsearchWork-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_70.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_249.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_70.svg -> ../html-full/inherit_graph_249.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_14.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_21.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_14.svg -> ../html-lib/inherit_graph_21.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringOptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1StringOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ElementNotFoundError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ElementNotFoundError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ElementNotFoundError__coll__graph.svg -> ../html-full/classgmx_1_1ElementNotFoundError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/position_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/position_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/position_8h__incl.svg -> ../html-full/position_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000076_000062.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000077_000063.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000076_000062.xhtml -> ../html-full/dir_000077_000063.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionManager.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOptionManager.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionManager.xhtml -> ../html-lib/classgmx_1_1IOptionManager.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UniformRealDistribution_1_1param__type.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UniformRealDistribution_1_1param__type.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UniformRealDistribution_1_1param__type.xhtml -> ../html-full/classgmx_1_1UniformRealDistribution_1_1param__type.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1nbnxn__cycle__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1nbnxn__cycle__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1nbnxn__cycle__t.xhtml -> ../html-lib/classgmx_1_1nbnxn__cycle__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ParallelConsistencyError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ParallelConsistencyError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ParallelConsistencyError__inherit__graph.svg -> ../html-full/classgmx_1_1ParallelConsistencyError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_13.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_13.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_13.png -> ../html-full/form_13.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PackedJClusterList-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PackedJClusterList-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PackedJClusterList-members.xhtml -> ../html-full/classgmx_1_1PackedJClusterList-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_48.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_158.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_48.svg -> ../html-full/inherit_graph_158.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__nblist_1_1IEntry-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__nblist_1_1IEntry-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__nblist_1_1IEntry-members.xhtml -> ../html-full/structt__nblist_1_1IEntry-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/requirements_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/requirements_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/requirements_8h__incl.svg -> ../html-full/requirements_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_256.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1153.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_256.svg -> ../html-full/inherit_graph_1153.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/exponentialdistribution_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/exponentialdistribution_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/exponentialdistribution_8h.xhtml -> ../html-lib/exponentialdistribution_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__ana__pos__t__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__ana__pos__t__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__ana__pos__t__coll__graph.svg -> ../html-full/structgmx__ana__pos__t__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RepeatingOptionSection__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSection__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RepeatingOptionSection__coll__graph.svg -> ../html-full/classgmx_1_1RepeatingOptionSection__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BoxDeformationHandle-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BoxDeformationHandle-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BoxDeformationHandle-members.xhtml -> ../html-full/classgmx_1_1BoxDeformationHandle-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000074_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000075_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000074_000002.xhtml -> ../html-lib/dir_000075_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_13_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_13_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_13_dark.png -> ../html-full/form_13_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1NbnxmPairlistCpuWork_1_1IClusterData-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1NbnxmPairlistCpuWork_1_1IClusterData-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1NbnxmPairlistCpuWork_1_1IClusterData-members.xhtml -> ../html-full/structgmx_1_1NbnxmPairlistCpuWork_1_1IClusterData-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_e3005fccce81b430ecaf4f4ae7f955ec.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_e3005fccce81b430ecaf4f4ae7f955ec.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_e3005fccce81b430ecaf4f4ae7f955ec.xhtml -> ../html-lib/dir_e3005fccce81b430ecaf4f4ae7f955ec.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CommandLineHelpWriter-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CommandLineHelpWriter-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CommandLineHelpWriter-members.xhtml -> ../html-full/classgmx_1_1CommandLineHelpWriter-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1GromacsException-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1GromacsException-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1GromacsException-members.xhtml -> ../html-full/classgmx_1_1GromacsException-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1DomainCommBackward_1_1ColumnInfo.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1DomainCommBackward_1_1ColumnInfo.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1DomainCommBackward_1_1ColumnInfo.xhtml -> ../html-lib/structgmx_1_1DomainCommBackward_1_1ColumnInfo.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/enumerationhelpers_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/enumerationhelpers_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/enumerationhelpers_8h__incl.svg -> ../html-full/enumerationhelpers_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000159_000092.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000160_000093.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000159_000092.xhtml -> ../html-full/dir_000160_000093.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1ForceSwitch_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1ForceSwitch_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1ForceSwitch_01_4-members.xhtml -> ../html-full/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1ForceSwitch_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UniformRealDistribution_1_1param__type-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UniformRealDistribution_1_1param__type-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UniformRealDistribution_1_1param__type-members.xhtml -> ../html-full/classgmx_1_1UniformRealDistribution_1_1param__type-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_61.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_223.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_61.svg -> ../html-full/inherit_graph_223.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_142.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_600.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_142.svg -> ../html-full/inherit_graph_600.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_85.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_298.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_85.svg -> ../html-full/inherit_graph_298.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1PlanSetupData-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1PlanSetupData-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1PlanSetupData-members.xhtml -> ../html-full/structgmx_1_1PlanSetupData-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/doxygen.css -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/doxygen.css changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/doxygen.css -> ../html-full/doxygen.css absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000130_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000131_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000130_000002.xhtml -> ../html-lib/dir_000131_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/functions_func_z.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/functions_func_z.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/functions_func_z.xhtml -> ../html-lib/functions_func_z.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__sparsematrix.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__sparsematrix.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__sparsematrix.xhtml -> ../html-full/structgmx__sparsematrix.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_785d6d0c2c6073a66ffd258f1b901773.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_785d6d0c2c6073a66ffd258f1b901773.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_785d6d0c2c6073a66ffd258f1b901773.xhtml -> ../html-full/dir_785d6d0c2c6073a66ffd258f1b901773.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__ana__pos__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__ana__pos__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__ana__pos__t-members.xhtml -> ../html-full/structgmx__ana__pos__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsContainer__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOptionsContainer__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsContainer__inherit__graph.svg -> ../html-lib/classgmx_1_1IOptionsContainer__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000129_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000130_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000129_000002.xhtml -> ../html-lib/dir_000130_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileIOError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileIOError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileIOError-members.xhtml -> ../html-full/classgmx_1_1FileIOError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractOptionSectionHandle__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractOptionSectionHandle__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractOptionSectionHandle__coll__graph.svg -> ../html-full/classgmx_1_1AbstractOptionSectionHandle__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_22.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_35.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_22.png -> ../html-full/form_35.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000004_000092.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000004_000093.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000004_000092.xhtml -> ../html-lib/dir_000004_000093.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/valuestore_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/valuestore_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/valuestore_8h__incl.svg -> ../html-full/valuestore_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ListOfLists-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ListOfLists-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ListOfLists-members.xhtml -> ../html-full/classgmx_1_1ListOfLists-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_164.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_691.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_164.svg -> ../html-full/inherit_graph_691.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_105.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_426.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_105.svg -> ../html-full/inherit_graph_426.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_af3696197bf82a93bf282a2e5bb38332.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_af3696197bf82a93bf282a2e5bb38332.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_af3696197bf82a93bf282a2e5bb38332.xhtml -> ../html-full/dir_af3696197bf82a93bf282a2e5bb38332.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_69.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_243.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_69.svg -> ../html-full/inherit_graph_243.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000120_000007.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000121_000007.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000120_000007.xhtml -> ../html-lib/dir_000121_000007.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IdentityFormatter.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IdentityFormatter.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IdentityFormatter.xhtml -> ../html-full/classgmx_1_1IdentityFormatter.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ifunc_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/ifunc_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ifunc_8h__incl.svg -> ../html-full/ifunc_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/pages.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pages.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/pages.xhtml -> ../html-full/pages.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000012_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000012_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000012_000002.xhtml -> ../html-lib/dir_000012_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__pbc-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__pbc-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__pbc-members.xhtml -> ../html-full/structt__pbc-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_32.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_138.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_32.svg -> ../html-full/inherit_graph_138.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__excl__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__excl__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__excl__t.xhtml -> ../html-full/structgmx_1_1nbnxn__excl__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionManager-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionManager-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionManager-members.xhtml -> ../html-full/classgmx_1_1FileNameOptionManager-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tab_hd.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tab_hd.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tab_hd.png -> ../html-full/tab_hd.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structPartialDeserializedTprFile-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structPartialDeserializedTprFile-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structPartialDeserializedTprFile-members.xhtml -> ../html-full/structPartialDeserializedTprFile-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OptionTemplate__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionTemplate__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OptionTemplate__inherit__graph.svg -> ../html-full/classgmx_1_1OptionTemplate__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_30.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_60.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_30.png -> ../html-full/form_60.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tabulatednormaldistribution_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tabulatednormaldistribution_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tabulatednormaldistribution_8h__incl.svg -> ../html-full/tabulatednormaldistribution_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RepeatingOptionSection__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSection__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RepeatingOptionSection__inherit__graph.svg -> ../html-full/classgmx_1_1RepeatingOptionSection__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_255.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1152.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_255.svg -> ../html-full/inherit_graph_1152.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_x.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_func_x.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_x.xhtml -> ../html-full/namespacemembers_func_x.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionoption_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/selectionoption_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionoption_8h__incl.svg -> ../html-full/selectionoption_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RangePartitioning-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RangePartitioning-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RangePartitioning-members.xhtml -> ../html-full/classgmx_1_1RangePartitioning-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__nodecomm__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__nodecomm__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__nodecomm__t-members.xhtml -> ../html-full/structgmx__nodecomm__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tab_bd.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tab_bd.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tab_bd.png -> ../html-full/tab_bd.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_199.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_954.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_199.svg -> ../html-full/inherit_graph_954.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/exceptions_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/exceptions_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/exceptions_8h__incl.svg -> ../html-full/exceptions_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PotentialPointData.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PotentialPointData.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PotentialPointData.xhtml -> ../html-full/classgmx_1_1PotentialPointData.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_96.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_368.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_96.svg -> ../html-full/inherit_graph_368.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ParallelConsistencyError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ParallelConsistencyError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ParallelConsistencyError-members.xhtml -> ../html-full/classgmx_1_1ParallelConsistencyError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_32e69e102eaf0237b7d1b4663f024c2e.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_32e69e102eaf0237b7d1b4663f024c2e.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_32e69e102eaf0237b7d1b4663f024c2e.xhtml -> ../html-lib/dir_32e69e102eaf0237b7d1b4663f024c2e.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_8.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_48.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_8.svg -> ../html-full/inherit_graph_48.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classt__nblist-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classt__nblist-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classt__nblist-members.xhtml -> ../html-full/classt__nblist-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/flags_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/flags_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/flags_8h__incl.svg -> ../html-full/flags_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectioncollection_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectioncollection_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectioncollection_8h.xhtml -> ../html-lib/selectioncollection_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ParallelConsistencyError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ParallelConsistencyError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ParallelConsistencyError__coll__graph.svg -> ../html-full/classgmx_1_1ParallelConsistencyError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_b663cc641e6b1e7a361f6c7cc2d37d1b.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_b663cc641e6b1e7a361f6c7cc2d37d1b.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_b663cc641e6b1e7a361f6c7cc2d37d1b.xhtml -> ../html-full/dir_b663cc641e6b1e7a361f6c7cc2d37d1b.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisNeighborhood-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisNeighborhood-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisNeighborhood-members.xhtml -> ../html-full/classgmx_1_1AnalysisNeighborhood-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NonbondedBenchmarkInfo.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NonbondedBenchmarkInfo.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NonbondedBenchmarkInfo.xhtml -> ../html-lib/classgmx_1_1NonbondedBenchmarkInfo.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_209.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_984.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_209.svg -> ../html-full/inherit_graph_984.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionenums_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectionenums_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionenums_8h.xhtml -> ../html-lib/selectionenums_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_18.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_75.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_18.svg -> ../html-full/inherit_graph_75.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ListOfLists.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ListOfLists.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ListOfLists.xhtml -> ../html-full/classgmx_1_1ListOfLists.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000087_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000088_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000087_000002.xhtml -> ../html-lib/dir_000088_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1MissingElementConnectionError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1MissingElementConnectionError__coll__graph.svg -> ../html-full/classgmx_1_1MissingElementConnectionError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/functions_j.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/functions_j.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/functions_j.xhtml -> ../html-lib/functions_j.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/abstractsection_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/abstractsection_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/abstractsection_8h__dep__incl.svg -> ../html-lib/abstractsection_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_84.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_292.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_84.svg -> ../html-full/inherit_graph_292.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1Int64OptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64OptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1Int64OptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1Int64OptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_216.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1003.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_216.svg -> ../html-full/inherit_graph_1003.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetStartTime__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetStartTime__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetStartTime__inherit__graph.svg -> ../html-full/classgmx_1_1SetStartTime__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__localtop__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__localtop__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__localtop__t-members.xhtml -> ../html-full/structgmx__localtop__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/plot_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/plot_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/plot_8h__incl.svg -> ../html-full/plot_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000111_000062.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000112_000063.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000111_000062.xhtml -> ../html-lib/dir_000112_000063.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnergyAccumulator_3_01false_00_01true_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyAccumulator_3_01false_00_01true_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnergyAccumulator_3_01false_00_01true_01_4-members.xhtml -> ../html-full/classgmx_1_1EnergyAccumulator_3_01false_00_01true_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000023_000092.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000023_000093.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000023_000092.xhtml -> ../html-lib/dir_000023_000093.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_90.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_353.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_90.svg -> ../html-full/inherit_graph_353.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSystemMomenta__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSystemMomenta__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSystemMomenta__coll__graph.svg -> ../html-full/structSystemMomenta__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structFEPStateValue.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structFEPStateValue.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structFEPStateValue.xhtml -> ../html-full/structFEPStateValue.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tab_b.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tab_b.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tab_b.png -> ../html-full/tab_b.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_27.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_40.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_27.png -> ../html-full/form_40.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__sci__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__sci__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__sci__t-members.xhtml -> ../html-full/structgmx_1_1nbnxn__sci__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IAnalysisDataModule-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IAnalysisDataModule-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IAnalysisDataModule-members.xhtml -> ../html-full/classgmx_1_1IAnalysisDataModule-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tabs.css -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tabs.css changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tabs.css -> ../html-full/tabs.css absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ConstraintsParam-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ConstraintsParam-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ConstraintsParam-members.xhtml -> ../html-full/classgmx_1_1ConstraintsParam-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__sci__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__sci__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__sci__t.xhtml -> ../html-full/structgmx_1_1nbnxn__sci__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classIListProxy-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classIListProxy-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classIListProxy-members.xhtml -> ../html-full/classIListProxy-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_10.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_50.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_10.svg -> ../html-full/inherit_graph_50.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_n.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_func_n.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_n.xhtml -> ../html-lib/namespacemembers_func_n.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_124.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_514.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_124.svg -> ../html-full/inherit_graph_514.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataPlotModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataPlotModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataPlotModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataPlotModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RepeatingOptionSectionHandle__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSectionHandle__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RepeatingOptionSectionHandle__inherit__graph.svg -> ../html-full/classgmx_1_1RepeatingOptionSectionHandle__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_29_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_59_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_29_dark.png -> ../html-full/form_59_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractOptionSectionHandle__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractOptionSectionHandle__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractOptionSectionHandle__inherit__graph.svg -> ../html-full/classgmx_1_1AbstractOptionSectionHandle__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000143_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000144_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000143_000002.xhtml -> ../html-full/dir_000144_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CommandLineModuleSettings.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CommandLineModuleSettings.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CommandLineModuleSettings.xhtml -> ../html-lib/classgmx_1_1CommandLineModuleSettings.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LegacyEnumOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LegacyEnumOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LegacyEnumOption__inherit__graph.svg -> ../html-full/classgmx_1_1LegacyEnumOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__ana__index__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__ana__index__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__ana__index__t-members.xhtml -> ../html-full/structgmx__ana__index__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1JClusterList.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1JClusterList.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1JClusterList.xhtml -> ../html-full/classgmx_1_1JClusterList.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/uniformrealdistribution_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/uniformrealdistribution_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/uniformrealdistribution_8h__dep__incl.svg -> ../html-lib/uniformrealdistribution_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionPosition-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionPosition-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionPosition-members.xhtml -> ../html-full/classgmx_1_1SelectionPosition-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_92.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_357.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_92.svg -> ../html-full/inherit_graph_357.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__ana__indexmap__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__ana__indexmap__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__ana__indexmap__t-members.xhtml -> ../html-full/structgmx__ana__indexmap__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000020_000168.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000020_000169.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000020_000168.xhtml -> ../html-full/dir_000020_000169.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_50.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_160.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_50.svg -> ../html-full/inherit_graph_160.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_1.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_20.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_1.svg -> ../html-full/inherit_graph_20.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_42.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_151.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_42.svg -> ../html-full/inherit_graph_151.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/examples.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/examples.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/examples.xhtml -> ../html-full/examples.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IntegerOptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IntegerOptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1IntegerOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_162.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_682.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_162.svg -> ../html-full/inherit_graph_682.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TorchModel__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TorchModel__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TorchModel__coll__graph.svg -> ../html-full/classgmx_1_1TorchModel__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml -> ../html-full/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__ana__index__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__ana__index__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__ana__index__t.xhtml -> ../html-full/structgmx__ana__index__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileIOError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileIOError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileIOError__inherit__graph.svg -> ../html-full/classgmx_1_1FileIOError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsDoubleISize_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsDoubleISize_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsDoubleISize_01_4-members.xhtml -> ../html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsDoubleISize_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1FileNameOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataWeightedHistogramModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataWeightedHistogramModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataWeightedHistogramModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataWeightedHistogramModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationInstabilityError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationInstabilityError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationInstabilityError-members.xhtml -> ../html-full/classgmx_1_1SimulationInstabilityError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/outputadaptercontainer_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/outputadaptercontainer_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/outputadaptercontainer_8h__incl.svg -> ../html-full/outputadaptercontainer_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataVectorPlotModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataVectorPlotModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataVectorPlotModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataVectorPlotModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_1cf35e38591e8e73a4382cc8c8a3cf37_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_1cf35e38591e8e73a4382cc8c8a3cf37_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_1cf35e38591e8e73a4382cc8c8a3cf37_dep.svg -> ../html-full/dir_1cf35e38591e8e73a4382cc8c8a3cf37_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000058_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000059_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000058_000002.xhtml -> ../html-full/dir_000059_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ToleranceError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ToleranceError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ToleranceError__coll__graph.svg -> ../html-full/classgmx_1_1ToleranceError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_55e6b9bceb5e3e08725efcf4929777ec.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_55e6b9bceb5e3e08725efcf4929777ec.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_55e6b9bceb5e3e08725efcf4929777ec.xhtml -> ../html-full/dir_55e6b9bceb5e3e08725efcf4929777ec.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_182.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_775.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_182.svg -> ../html-full/inherit_graph_775.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_31.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_137.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_31.svg -> ../html-full/inherit_graph_137.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000131_000062.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000132_000063.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000131_000062.xhtml -> ../html-lib/dir_000132_000063.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classPdbAtomEntry-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classPdbAtomEntry-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classPdbAtomEntry-members.xhtml -> ../html-full/classPdbAtomEntry-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/bench__system_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/bench__system_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/bench__system_8h__incl.svg -> ../html-full/bench__system_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_14_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_14_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_14_dark.png -> ../html-full/form_14_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_3dfde880c4fe7255f4f58a755a0d4b27_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_3dfde880c4fe7255f4f58a755a0d4b27_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_3dfde880c4fe7255f4f58a755a0d4b27_dep.svg -> ../html-full/dir_3dfde880c4fe7255f4f58a755a0d4b27_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataBinAverageModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataBinAverageModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataBinAverageModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataBinAverageModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_197.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_513.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_197.svg -> ../html-lib/inherit_graph_513.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataSimpleHistogramModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataSimpleHistogramModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataSimpleHistogramModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataSimpleHistogramModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetStartTime-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetStartTime-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetStartTime-members.xhtml -> ../html-full/classgmx_1_1SetStartTime-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_82.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_290.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_82.svg -> ../html-full/inherit_graph_290.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/template_8cpp.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/template_8cpp.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/template_8cpp.xhtml -> ../html-lib/template_8cpp.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PotentialPointData__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PotentialPointData__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PotentialPointData__coll__graph.svg -> ../html-full/classgmx_1_1PotentialPointData__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1GammaDistribution_1_1param__type.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1GammaDistribution_1_1param__type.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1GammaDistribution_1_1param__type.xhtml -> ../html-full/classgmx_1_1GammaDistribution_1_1param__type.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000064_000092.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000065_000093.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000064_000092.xhtml -> ../html-full/dir_000065_000093.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_4_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_4_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_4_dark.png -> ../html-full/form_4_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_12.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_12.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_12.png -> ../html-full/form_12.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/splitbar.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/splitbar.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/splitbar.png -> ../html-full/splitbar.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000116_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000117_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000116_000002.xhtml -> ../html-lib/dir_000117_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TimeUnitBehavior-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitBehavior-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TimeUnitBehavior-members.xhtml -> ../html-full/classgmx_1_1TimeUnitBehavior-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000077_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000078_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000077_000002.xhtml -> ../html-lib/dir_000078_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ExceptionInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ExceptionInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ExceptionInfo-members.xhtml -> ../html-lib/classgmx_1_1ExceptionInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DomainCommForward-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DomainCommForward-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DomainCommForward-members.xhtml -> ../html-full/classgmx_1_1DomainCommForward-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_19_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_32_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_19_dark.png -> ../html-full/form_32_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UniformRealDistribution-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UniformRealDistribution-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UniformRealDistribution-members.xhtml -> ../html-full/classgmx_1_1UniformRealDistribution-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tab_sd.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tab_sd.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tab_sd.png -> ../html-full/tab_sd.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_181.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_768.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_181.svg -> ../html-full/inherit_graph_768.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1APIError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1APIError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1APIError__coll__graph.svg -> ../html-full/classgmx_1_1APIError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structInteractionList-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structInteractionList-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structInteractionList-members.xhtml -> ../html-full/structInteractionList-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_28_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_58_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_28_dark.png -> ../html-full/form_58_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_54.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_178.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_54.svg -> ../html-full/inherit_graph_178.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_239.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1103.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_239.svg -> ../html-full/inherit_graph_1103.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structLocalSettleData.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structLocalSettleData.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structLocalSettleData.xhtml -> ../html-full/structLocalSettleData.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_88.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_352.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_88.svg -> ../html-full/inherit_graph_352.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000165_000096.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000166_000097.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000165_000096.xhtml -> ../html-full/dir_000166_000097.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionfiletype_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/optionfiletype_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionfiletype_8h__dep__incl.svg -> ../html-lib/optionfiletype_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldAnalytical_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldAnalytical_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldAnalytical_01_4-members.xhtml -> ../html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldAnalytical_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/closed.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/closed.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/closed.png -> ../html-full/closed.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataVectorPlotModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataVectorPlotModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataVectorPlotModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataVectorPlotModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_6.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_35.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_6.svg -> ../html-full/inherit_graph_35.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_6.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_6.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_6.png -> ../html-full/form_6.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/src_2gromacs_2energyanalysis_2analysismodule_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/src_2gromacs_2energyanalysis_2analysismodule_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/src_2gromacs_2energyanalysis_2analysismodule_8h.xhtml -> ../html-full/src_2gromacs_2energyanalysis_2analysismodule_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000024_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000024_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000024_000002.xhtml -> ../html-lib/dir_000024_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSettleWaterTopology.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSettleWaterTopology.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSettleWaterTopology.xhtml -> ../html-full/structSettleWaterTopology.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000151_000092.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000152_000093.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000151_000092.xhtml -> ../html-lib/dir_000152_000093.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000119_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000120_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000119_000002.xhtml -> ../html-lib/dir_000120_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000148_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000149_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000148_000002.xhtml -> ../html-lib/dir_000149_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TabulatedNormalDistribution-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TabulatedNormalDistribution-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TabulatedNormalDistribution-members.xhtml -> ../html-full/classgmx_1_1TabulatedNormalDistribution-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1StaticLog2_3_010_01_4.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1StaticLog2_3_010_01_4.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1StaticLog2_3_010_01_4.xhtml -> ../html-full/structgmx_1_1StaticLog2_3_010_01_4.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringFormatter.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringFormatter.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringFormatter.xhtml -> ../html-full/classgmx_1_1StringFormatter.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetAtoms__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetAtoms__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetAtoms__inherit__graph.svg -> ../html-full/classgmx_1_1SetAtoms__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/average_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/average_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/average_8h__dep__incl.svg -> ../html-lib/average_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ProcessFrameConversion__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ProcessFrameConversion__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ProcessFrameConversion__inherit__graph.svg -> ../html-full/classgmx_1_1ProcessFrameConversion__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisNeighborhoodPairSearch-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisNeighborhoodPairSearch-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisNeighborhoodPairSearch-members.xhtml -> ../html-full/classgmx_1_1AnalysisNeighborhoodPairSearch-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_188.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_919.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_188.svg -> ../html-full/inherit_graph_919.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classAtomProxy-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classAtomProxy-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classAtomProxy-members.xhtml -> ../html-full/classAtomProxy-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__sparsematrix-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__sparsematrix-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__sparsematrix-members.xhtml -> ../html-full/structgmx__sparsematrix-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/plot_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/plot_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/plot_8h.xhtml -> ../html-lib/plot_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_2.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_2.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_2.png -> ../html-full/form_2.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_166.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_693.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_166.svg -> ../html-full/inherit_graph_693.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_6_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_6_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_6_dark.png -> ../html-full/form_6_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TorchModel__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TorchModel__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TorchModel__inherit__graph.svg -> ../html-full/classgmx_1_1TorchModel__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_158.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_662.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_158.svg -> ../html-full/inherit_graph_662.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionManager__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionManager__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionManager__coll__graph.svg -> ../html-full/classgmx_1_1FileNameOptionManager__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_30.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_49.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_30.svg -> ../html-lib/inherit_graph_49.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1nbnxn__cycle__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1nbnxn__cycle__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1nbnxn__cycle__t-members.xhtml -> ../html-full/classgmx_1_1nbnxn__cycle__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_b0856f6b0d80ccb263b2f415c91f9e17_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_b0856f6b0d80ccb263b2f415c91f9e17_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_b0856f6b0d80ccb263b2f415c91f9e17_dep.svg -> ../html-full/dir_b0856f6b0d80ccb263b2f415c91f9e17_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CommandLineParser-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CommandLineParser-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CommandLineParser-members.xhtml -> ../html-full/classgmx_1_1CommandLineParser-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionfiletype_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/optionfiletype_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionfiletype_8h.xhtml -> ../html-lib/optionfiletype_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000151_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000152_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000151_000002.xhtml -> ../html-lib/dir_000152_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UserInputError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UserInputError__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UserInputError__inherit__graph.svg -> ../html-full/classgmx_1_1UserInputError__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSimulationGroups-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSimulationGroups-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSimulationGroups-members.xhtml -> ../html-full/structSimulationGroups-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/analysissettings_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/analysissettings_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/analysissettings_8h.xhtml -> ../html-lib/analysissettings_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__domdec__constraints__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__domdec__constraints__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__domdec__constraints__t.xhtml -> ../html-lib/structgmx__domdec__constraints__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_68.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_242.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_68.svg -> ../html-full/inherit_graph_242.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000073_000168.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000074_000169.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000073_000168.xhtml -> ../html-full/dir_000074_000169.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_3.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_24.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_3.svg -> ../html-full/inherit_graph_24.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_38.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_147.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_38.svg -> ../html-full/inherit_graph_147.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/pbcenums_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pbcenums_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/pbcenums_8h.xhtml -> ../html-lib/pbcenums_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structInteractionListHandle-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structInteractionListHandle-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structInteractionListHandle-members.xhtml -> ../html-full/structInteractionListHandle-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_205.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_962.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_205.svg -> ../html-full/inherit_graph_962.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_201.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_958.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_201.svg -> ../html-full/inherit_graph_958.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_16.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_16.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_16.png -> ../html-full/form_16.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64Fast__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64Fast__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64Fast__inherit__graph.svg -> ../html-full/classgmx_1_1ThreeFry2x64Fast__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__idef.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__idef.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__idef.xhtml -> ../html-full/structt__idef.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_a404b2cbf9db2e547ba9696baa2a562b_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_a404b2cbf9db2e547ba9696baa2a562b_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_a404b2cbf9db2e547ba9696baa2a562b_dep.svg -> ../html-full/dir_a404b2cbf9db2e547ba9696baa2a562b_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__im__ei__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__im__ei__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__im__ei__t-members.xhtml -> ../html-full/structgmx_1_1nbnxn__im__ei__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000029_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000029_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000029_000002.xhtml -> ../html-full/dir_000029_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_21.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_34.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_21.png -> ../html-full/form_34.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_53.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_177.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_53.svg -> ../html-full/inherit_graph_177.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_126.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_517.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_126.svg -> ../html-full/inherit_graph_517.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IFrameConverter__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IFrameConverter__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IFrameConverter__inherit__graph.svg -> ../html-full/classgmx_1_1IFrameConverter__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioptionsbehavior_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ioptionsbehavior_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioptionsbehavior_8h__dep__incl.svg -> ../html-lib/ioptionsbehavior_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setatoms_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/setatoms_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setatoms_8h__incl.svg -> ../html-full/setatoms_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structMoleculeBlockIndices.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structMoleculeBlockIndices.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structMoleculeBlockIndices.xhtml -> ../html-full/structMoleculeBlockIndices.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000073_000081.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000074_000082.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000073_000081.xhtml -> ../html-full/dir_000074_000082.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ConvertTprInfo.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ConvertTprInfo.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ConvertTprInfo.xhtml -> ../html-full/classgmx_1_1ConvertTprInfo.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000067_000007.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000068_000007.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000067_000007.xhtml -> ../html-lib/dir_000068_000007.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IFrameConverter.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IFrameConverter.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IFrameConverter.xhtml -> ../html-full/classgmx_1_1IFrameConverter.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1MissingElementConnectionError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1MissingElementConnectionError-members.xhtml -> ../html-full/classgmx_1_1MissingElementConnectionError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__idef__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__idef__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__idef__coll__graph.svg -> ../html-full/structt__idef__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__enerdata__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__enerdata__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__enerdata__t-members.xhtml -> ../html-full/structgmx__enerdata__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/histogram_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/histogram_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/histogram_8h.xhtml -> ../html-lib/histogram_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_161.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_678.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_161.svg -> ../html-full/inherit_graph_678.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1OutputRequirements-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OutputRequirements-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1OutputRequirements-members.xhtml -> ../html-full/structgmx_1_1OutputRequirements-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlineparser_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlineparser_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlineparser_8h.xhtml -> ../html-lib/cmdlineparser_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000145_000169.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000146_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000145_000169.xhtml -> ../html-full/dir_000146_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/template_8cpp__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/template_8cpp__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/template_8cpp__incl.svg -> ../html-full/template_8cpp__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_234.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1090.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_234.svg -> ../html-full/inherit_graph_1090.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_189.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_934.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_189.svg -> ../html-full/inherit_graph_934.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ElementNotFoundError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ElementNotFoundError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ElementNotFoundError-members.xhtml -> ../html-full/classgmx_1_1ElementNotFoundError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_159.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_664.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_159.svg -> ../html-full/inherit_graph_664.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_29.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_59.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_29.png -> ../html-full/form_59.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractAnalysisArrayData__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractAnalysisArrayData__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractAnalysisArrayData__coll__graph.svg -> ../html-full/classgmx_1_1AbstractAnalysisArrayData__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsContainerWithSections__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOptionsContainerWithSections__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsContainerWithSections__inherit__graph.svg -> ../html-lib/classgmx_1_1IOptionsContainerWithSections__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_c7469e0bc32a5001ddd4092216283533.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_c7469e0bc32a5001ddd4092216283533.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_c7469e0bc32a5001ddd4092216283533.xhtml -> ../html-full/dir_c7469e0bc32a5001ddd4092216283533.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000081_000168.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000082_000169.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000081_000168.xhtml -> ../html-full/dir_000082_000169.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataLifetimeModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataLifetimeModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataLifetimeModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataLifetimeModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LegacyEnumOption__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LegacyEnumOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LegacyEnumOption__coll__graph.svg -> ../html-full/classgmx_1_1LegacyEnumOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_27.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_105.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_27.svg -> ../html-full/inherit_graph_105.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BooleanOptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BooleanOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BooleanOptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1BooleanOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_202.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_959.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_202.svg -> ../html-full/inherit_graph_959.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataFrameHeader.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataFrameHeader.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataFrameHeader.xhtml -> ../html-lib/classgmx_1_1AnalysisDataFrameHeader.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnergyAccumulator_3_01false_00_01true_01_4.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyAccumulator_3_01false_00_01true_01_4.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnergyAccumulator_3_01false_00_01true_01_4.xhtml -> ../html-full/classgmx_1_1EnergyAccumulator_3_01false_00_01true_01_4.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSystemMomentum.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSystemMomentum.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSystemMomentum.xhtml -> ../html-full/structSystemMomentum.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1StaticLog2_3_011_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1StaticLog2_3_011_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1StaticLog2_3_011_01_4-members.xhtml -> ../html-full/structgmx_1_1StaticLog2_3_011_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000040_000007.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000040_000007.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000040_000007.xhtml -> ../html-lib/dir_000040_000007.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetBox.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetBox.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetBox.xhtml -> ../html-lib/classgmx_1_1SetBox.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1InstallationPrefixInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1InstallationPrefixInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1InstallationPrefixInfo-members.xhtml -> ../html-full/structgmx_1_1InstallationPrefixInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TopologyData-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TopologyData-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TopologyData-members.xhtml -> ../html-full/classgmx_1_1TopologyData-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InteractiveMD-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InteractiveMD-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InteractiveMD-members.xhtml -> ../html-full/classgmx_1_1InteractiveMD-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractOptionSection__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractOptionSection__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractOptionSection__inherit__graph.svg -> ../html-full/classgmx_1_1AbstractOptionSection__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_b1cc3c1f7e4ffa781d72a73ef80cd151.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_b1cc3c1f7e4ffa781d72a73ef80cd151.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_b1cc3c1f7e4ffa781d72a73ef80cd151.xhtml -> ../html-full/dir_b1cc3c1f7e4ffa781d72a73ef80cd151.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1InstallationPrefixInfo.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1InstallationPrefixInfo.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1InstallationPrefixInfo.xhtml -> ../html-full/structgmx_1_1InstallationPrefixInfo.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/lifetime_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/lifetime_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/lifetime_8h__incl.svg -> ../html-full/lifetime_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSystemMomenta-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSystemMomenta-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSystemMomenta-members.xhtml -> ../html-full/structSystemMomenta-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetForces.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetForces.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetForces.xhtml -> ../html-lib/classgmx_1_1SetForces.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlineinit_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlineinit_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlineinit_8h__incl.svg -> ../html-full/cmdlineinit_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataValue-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataValue-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataValue-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataValue-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_78.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_278.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_78.svg -> ../html-full/inherit_graph_278.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1DomainCommBackward_1_1ColumnInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1DomainCommBackward_1_1ColumnInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1DomainCommBackward_1_1ColumnInfo-members.xhtml -> ../html-full/structgmx_1_1DomainCommBackward_1_1ColumnInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000045_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000045_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000045_000002.xhtml -> ../html-full/dir_000045_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IonSwapping-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IonSwapping-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IonSwapping-members.xhtml -> ../html-full/classgmx_1_1IonSwapping-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_1871851d9cfb65be92ceb250f0610eb5.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_1871851d9cfb65be92ceb250f0610eb5.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_1871851d9cfb65be92ceb250f0610eb5.xhtml -> ../html-full/dir_1871851d9cfb65be92ceb250f0610eb5.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/com_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/com_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/com_8h__dep__incl.svg -> ../html-lib/com_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TimeUnitManager.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TimeUnitManager.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TimeUnitManager.xhtml -> ../html-lib/classgmx_1_1TimeUnitManager.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeEqualsISize_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeEqualsISize_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeEqualsISize_01_4-members.xhtml -> ../html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeEqualsISize_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000075_000009.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000076_000009.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000075_000009.xhtml -> ../html-lib/dir_000076_000009.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dynsections.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dynsections.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dynsections.js -> ../html-full/dynsections.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/hip__kernel__utils_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/hip__kernel__utils_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/hip__kernel__utils_8h__incl.svg -> ../html-full/hip__kernel__utils_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/indexutil_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/indexutil_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/indexutil_8h__incl.svg -> ../html-full/indexutil_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisData__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisData__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisData__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisData__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_12.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_52.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_12.svg -> ../html-full/inherit_graph_52.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setprecision_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/setprecision_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setprecision_8h__incl.svg -> ../html-full/setprecision_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OutputSelector.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OutputSelector.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OutputSelector.xhtml -> ../html-lib/classgmx_1_1OutputSelector.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationInstabilityError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationInstabilityError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationInstabilityError__coll__graph.svg -> ../html-full/classgmx_1_1SimulationInstabilityError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_34.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_140.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_34.svg -> ../html-full/inherit_graph_140.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000136_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000137_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000136_000002.xhtml -> ../html-lib/dir_000137_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__ffparams__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__ffparams__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__ffparams__t.xhtml -> ../html-full/structgmx__ffparams__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataModuleSerial-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataModuleSerial-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataModuleSerial-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataModuleSerial-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1Options__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Options__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1Options__inherit__graph.svg -> ../html-full/classgmx_1_1Options__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_132.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_556.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_132.svg -> ../html-full/inherit_graph_556.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ExponentialDistribution-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ExponentialDistribution-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ExponentialDistribution-members.xhtml -> ../html-full/classgmx_1_1ExponentialDistribution-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/arraydata_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/arraydata_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/arraydata_8h__dep__incl.svg -> ../html-lib/arraydata_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataLifetimeModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataLifetimeModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataLifetimeModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataLifetimeModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_8c428f345b527d2071b666c6f8374398.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_8c428f345b527d2071b666c6f8374398.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_8c428f345b527d2071b666c6f8374398.xhtml -> ../html-full/dir_8c428f345b527d2071b666c6f8374398.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_10.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_10.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_10.png -> ../html-full/form_10.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/arraydata_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/arraydata_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/arraydata_8h.xhtml -> ../html-lib/arraydata_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_165.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_692.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_165.svg -> ../html-full/inherit_graph_692.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1Int64Option__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64Option__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1Int64Option__coll__graph.svg -> ../html-full/classgmx_1_1Int64Option__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_196.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_512.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_196.svg -> ../html-lib/inherit_graph_512.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nav_h.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nav_h.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nav_h.png -> ../html-full/nav_h.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioptionscontainerwithsections_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ioptionscontainerwithsections_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioptionscontainerwithsections_8h.xhtml -> ../html-lib/ioptionscontainerwithsections_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_52.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_176.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_52.svg -> ../html-full/inherit_graph_176.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tabulatednormaldistribution_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tabulatednormaldistribution_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tabulatednormaldistribution_8h.xhtml -> ../html-lib/tabulatednormaldistribution_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/fixedcapacityvector_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/fixedcapacityvector_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/fixedcapacityvector_8h__incl.svg -> ../html-full/fixedcapacityvector_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_112.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_470.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_112.svg -> ../html-full/inherit_graph_470.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringOption__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringOption__coll__graph.svg -> ../html-full/classgmx_1_1StringOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1NbnxnPairlistCpu.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1NbnxnPairlistCpu.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1NbnxnPairlistCpu.xhtml -> ../html-lib/structgmx_1_1NbnxnPairlistCpu.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_240.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1108.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_240.svg -> ../html-full/inherit_graph_1108.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000126_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000127_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000126_000002.xhtml -> ../html-lib/dir_000127_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__ffparams__t__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__ffparams__t__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__ffparams__t__coll__graph.svg -> ../html-full/structgmx__ffparams__t__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TimeUnitBehavior__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitBehavior__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TimeUnitBehavior__inherit__graph.svg -> ../html-full/classgmx_1_1TimeUnitBehavior__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/uniformintdistribution_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/uniformintdistribution_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/uniformintdistribution_8h.xhtml -> ../html-lib/uniformintdistribution_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/displacement_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/displacement_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/displacement_8h__incl.svg -> ../html-full/displacement_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/isectionstorage_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/isectionstorage_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/isectionstorage_8h.xhtml -> ../html-lib/isectionstorage_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_6.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_11.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_6.svg -> ../html-full/msc_inline_mscgraph_11.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetVelocities__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetVelocities__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetVelocities__coll__graph.svg -> ../html-full/classgmx_1_1SetVelocities__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationInstabilityError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationInstabilityError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationInstabilityError__inherit__graph.svg -> ../html-full/classgmx_1_1SimulationInstabilityError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1GridDimensions.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GridDimensions.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1GridDimensions.xhtml -> ../html-lib/structgmx_1_1GridDimensions.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_20_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_33_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_20_dark.png -> ../html-full/form_33_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_195.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_945.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_195.svg -> ../html-full/inherit_graph_945.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000023_000019.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000023_000019.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000023_000019.xhtml -> ../html-full/dir_000023_000019.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_107.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_250.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_107.svg -> ../html-lib/inherit_graph_250.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__ana__indexmap__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ana__indexmap__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__ana__indexmap__t.xhtml -> ../html-lib/structgmx__ana__indexmap__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NotImplementedError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NotImplementedError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NotImplementedError-members.xhtml -> ../html-full/classgmx_1_1NotImplementedError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LegacyInput-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LegacyInput-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LegacyInput-members.xhtml -> ../html-full/classgmx_1_1LegacyInput-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_139.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_597.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_139.svg -> ../html-full/inherit_graph_597.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionManager__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionManager__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionManager__inherit__graph.svg -> ../html-full/classgmx_1_1SelectionOptionManager__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000104_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000105_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000104_000002.xhtml -> ../html-lib/dir_000105_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1Range_1_1iterator-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1Range_1_1iterator-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1Range_1_1iterator-members.xhtml -> ../html-full/structgmx_1_1Range_1_1iterator-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1MtsLevel.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MtsLevel.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1MtsLevel.xhtml -> ../html-full/structgmx_1_1MtsLevel.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000016_000169.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000016_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000016_000169.xhtml -> ../html-lib/dir_000016_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlinehelpwriter_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlinehelpwriter_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlinehelpwriter_8h__incl.svg -> ../html-full/cmdlinehelpwriter_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IntegerOption__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IntegerOption__coll__graph.svg -> ../html-full/classgmx_1_1IntegerOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000140_000045.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000141_000045.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000140_000045.xhtml -> ../html-lib/dir_000141_000045.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/com_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/com_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/com_8h__incl.svg -> ../html-full/com_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_103.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_424.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_103.svg -> ../html-full/inherit_graph_424.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataFrameRef-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataFrameRef-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataFrameRef-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataFrameRef-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__filenm-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__filenm-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__filenm-members.xhtml -> ../html-full/structt__filenm-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000146_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000147_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000146_000002.xhtml -> ../html-lib/dir_000147_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/threefry_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/threefry_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/threefry_8h.xhtml -> ../html-lib/threefry_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TrajectoryFileOpener.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TrajectoryFileOpener.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TrajectoryFileOpener.xhtml -> ../html-lib/classgmx_1_1TrajectoryFileOpener.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_241.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1110.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_241.svg -> ../html-full/inherit_graph_1110.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000072_000007.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000073_000007.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000072_000007.xhtml -> ../html-lib/dir_000073_000007.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_59.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_203.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_59.svg -> ../html-full/inherit_graph_203.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSystemMomentum-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSystemMomentum-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSystemMomentum-members.xhtml -> ../html-full/structSystemMomentum-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/globals.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/globals.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/globals.xhtml -> ../html-lib/globals.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionoption_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectionoption_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionoption_8h.xhtml -> ../html-lib/selectionoption_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1NbnxnPairlistCpu-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1NbnxnPairlistCpu-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1NbnxnPairlistCpu-members.xhtml -> ../html-full/structgmx_1_1NbnxnPairlistCpu-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000134_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000135_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000134_000002.xhtml -> ../html-full/dir_000135_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/abstractdata_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/abstractdata_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/abstractdata_8h__incl.svg -> ../html-full/abstractdata_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_28.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_106.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_28.svg -> ../html-full/inherit_graph_106.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1IsSerializableEnum-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1IsSerializableEnum-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1IsSerializableEnum-members.xhtml -> ../html-full/structgmx_1_1IsSerializableEnum-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_10_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_10_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_10_dark.png -> ../html-full/form_10_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OptionSection.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionSection.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OptionSection.xhtml -> ../html-lib/classgmx_1_1OptionSection.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InvalidInputError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InvalidInputError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InvalidInputError-members.xhtml -> ../html-full/classgmx_1_1InvalidInputError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_j.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_j.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_j.xhtml -> ../html-full/namespacemembers_j.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/seed_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/seed_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/seed_8h__dep__incl.svg -> ../html-lib/seed_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/jquery.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/jquery.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/jquery.js -> ../html-full/jquery.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1StaticLog2_3_010_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1StaticLog2_3_010_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1StaticLog2_3_010_01_4-members.xhtml -> ../html-full/structgmx_1_1StaticLog2_3_010_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsBehavior__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOptionsBehavior__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsBehavior__inherit__graph.svg -> ../html-full/classgmx_1_1IOptionsBehavior__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BoxDeformationHandle.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BoxDeformationHandle.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BoxDeformationHandle.xhtml -> ../html-full/classgmx_1_1BoxDeformationHandle.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__ffparams__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__ffparams__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__ffparams__t-members.xhtml -> ../html-full/structgmx__ffparams__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_217.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1005.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_217.svg -> ../html-full/inherit_graph_1005.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOutputAdapter.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOutputAdapter.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOutputAdapter.xhtml -> ../html-full/classgmx_1_1IOutputAdapter.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/gammadistribution_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gammadistribution_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/gammadistribution_8h__incl.svg -> ../html-full/gammadistribution_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/repeatingsection_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/repeatingsection_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/repeatingsection_8h__incl.svg -> ../html-full/repeatingsection_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionManager__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOptionManager__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionManager__inherit__graph.svg -> ../html-full/classgmx_1_1IOptionManager__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/programcontext_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/programcontext_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/programcontext_8h.xhtml -> ../html-lib/programcontext_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_91.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_356.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_91.svg -> ../html-full/inherit_graph_356.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__localtop__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__localtop__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__localtop__t.xhtml -> ../html-full/structgmx__localtop__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1Range-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Range-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1Range-members.xhtml -> ../html-full/classgmx_1_1Range-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1Range_1_1iterator.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1Range_1_1iterator.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1Range_1_1iterator.xhtml -> ../html-full/structgmx_1_1Range_1_1iterator.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1Int64Option__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64Option__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1Int64Option__inherit__graph.svg -> ../html-full/classgmx_1_1Int64Option__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InvalidInputError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InvalidInputError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InvalidInputError__inherit__graph.svg -> ../html-full/classgmx_1_1InvalidInputError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000108_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000109_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000108_000002.xhtml -> ../html-full/dir_000109_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classAtomProperties-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classAtomProperties-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classAtomProperties-members.xhtml -> ../html-full/classAtomProperties-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnergyAccumulator_3_01useEnergyGroups_00_01false_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyAccumulator_3_01useEnergyGroups_00_01false_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnergyAccumulator_3_01useEnergyGroups_00_01false_01_4-members.xhtml -> ../html-full/classgmx_1_1EnergyAccumulator_3_01useEnergyGroups_00_01false_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataBinAverageModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataBinAverageModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataBinAverageModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataBinAverageModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlineprogramcontext_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlineprogramcontext_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlineprogramcontext_8h__dep__incl.svg -> ../html-lib/cmdlineprogramcontext_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classPmeSolve.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classPmeSolve.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classPmeSolve.xhtml -> ../html-full/classPmeSolve.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1GromppMtsOpts.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1GromppMtsOpts.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1GromppMtsOpts.xhtml -> ../html-full/structgmx_1_1GromppMtsOpts.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000025_000092.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000025_000093.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000025_000092.xhtml -> ../html-full/dir_000025_000093.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOption__inherit__graph.svg -> ../html-full/classgmx_1_1FileNameOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__cmap__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__cmap__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__cmap__t.xhtml -> ../html-full/structgmx__cmap__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_154.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_653.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_154.svg -> ../html-full/inherit_graph_653.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1JClusterList-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1JClusterList-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1JClusterList-members.xhtml -> ../html-full/classgmx_1_1JClusterList-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_74.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_269.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_74.svg -> ../html-full/inherit_graph_269.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/menu.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/menu.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/menu.js -> ../html-full/menu.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__im__ei__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__im__ei__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__im__ei__t.xhtml -> ../html-full/structgmx_1_1nbnxn__im__ei__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_180.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_767.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_180.svg -> ../html-full/inherit_graph_767.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/analysissettings_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/analysissettings_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/analysissettings_8h__dep__incl.svg -> ../html-lib/analysissettings_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_208.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_977.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_208.svg -> ../html-full/inherit_graph_977.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IRestraintPotential-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IRestraintPotential-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IRestraintPotential-members.xhtml -> ../html-full/classgmx_1_1IRestraintPotential-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataFrameAverageModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataFrameAverageModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataFrameAverageModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataFrameAverageModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetAtoms.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetAtoms.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetAtoms.xhtml -> ../html-lib/classgmx_1_1SetAtoms.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IntegerOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IntegerOptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1IntegerOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000163_000168.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000164_000169.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000163_000168.xhtml -> ../html-full/dir_000164_000169.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000138_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000139_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000138_000002.xhtml -> ../html-lib/dir_000139_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataFrameHeader-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataFrameHeader-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataFrameHeader-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataFrameHeader-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BenchmarkSystem__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1BenchmarkSystem__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BenchmarkSystem__coll__graph.svg -> ../html-full/structgmx_1_1BenchmarkSystem__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/bc_sd.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/bc_sd.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/bc_sd.png -> ../html-full/bc_sd.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/arraydata_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/arraydata_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/arraydata_8h__incl.svg -> ../html-full/arraydata_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_22dfbea999db116fd1efebf9609d6e70.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_22dfbea999db116fd1efebf9609d6e70.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_22dfbea999db116fd1efebf9609d6e70.xhtml -> ../html-full/dir_22dfbea999db116fd1efebf9609d6e70.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000072_000092.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000073_000093.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000072_000092.xhtml -> ../html-lib/dir_000073_000093.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classWarningHandler.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classWarningHandler.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classWarningHandler.xhtml -> ../html-full/classWarningHandler.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structdf__history__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structdf__history__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structdf__history__t-members.xhtml -> ../html-full/structdf__history__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LennardJonesCalculator.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LennardJonesCalculator.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LennardJonesCalculator.xhtml -> ../html-full/classgmx_1_1LennardJonesCalculator.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000031_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000031_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000031_000002.xhtml -> ../html-full/dir_000031_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000075_000092.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000076_000093.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000075_000092.xhtml -> ../html-lib/dir_000076_000093.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetForces__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetForces__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetForces__inherit__graph.svg -> ../html-full/classgmx_1_1SetForces__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/utility_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/utility_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/utility_8h.xhtml -> ../html-full/utility_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1GammaDistribution-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1GammaDistribution-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1GammaDistribution-members.xhtml -> ../html-full/classgmx_1_1GammaDistribution-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_185.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_779.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_185.svg -> ../html-full/inherit_graph_779.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000133_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000134_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000133_000002.xhtml -> ../html-lib/dir_000134_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structCheckpointHeaderContents.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structCheckpointHeaderContents.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structCheckpointHeaderContents.xhtml -> ../html-full/structCheckpointHeaderContents.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_141.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_599.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_141.svg -> ../html-full/inherit_graph_599.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NormalDistribution-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NormalDistribution-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NormalDistribution-members.xhtml -> ../html-full/classgmx_1_1NormalDistribution-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_17.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_30.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_17.png -> ../html-full/form_30.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CoulombCalculator.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CoulombCalculator.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CoulombCalculator.xhtml -> ../html-full/classgmx_1_1CoulombCalculator.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__cmap__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__cmap__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__cmap__t-members.xhtml -> ../html-full/structgmx__cmap__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers.xhtml -> ../html-full/namespacemembers.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/uniformintdistribution_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/uniformintdistribution_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/uniformintdistribution_8h__incl.svg -> ../html-full/uniformintdistribution_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nav_g.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nav_g.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nav_g.png -> ../html-full/nav_g.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataFrameAverageModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataFrameAverageModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataFrameAverageModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataFrameAverageModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataModuleSerial__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataModuleSerial__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataModuleSerial__inherit__graph.svg -> ../html-lib/classgmx_1_1AnalysisDataModuleSerial__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000119_000022.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000120_000022.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000119_000022.xhtml -> ../html-full/dir_000120_000022.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_3.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_8.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_3.svg -> ../html-full/msc_inline_mscgraph_8.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000061_000168.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000062_000169.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000061_000168.xhtml -> ../html-full/dir_000062_000169.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cstringutil_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cstringutil_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cstringutil_8h__incl.svg -> ../html-full/cstringutil_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionBehavior-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionBehavior-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionBehavior-members.xhtml -> ../html-full/classgmx_1_1SelectionOptionBehavior-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_231.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1075.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_231.svg -> ../html-full/inherit_graph_1075.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TextLineWrapper.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextLineWrapper.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TextLineWrapper.xhtml -> ../html-lib/classgmx_1_1TextLineWrapper.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NormalDistribution_1_1param__type-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NormalDistribution_1_1param__type-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NormalDistribution_1_1param__type-members.xhtml -> ../html-full/classgmx_1_1NormalDistribution_1_1param__type-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OutputRequirementOptionDirector.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OutputRequirementOptionDirector.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OutputRequirementOptionDirector.xhtml -> ../html-lib/classgmx_1_1OutputRequirementOptionDirector.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classForceHelperBuffers-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classForceHelperBuffers-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classForceHelperBuffers-members.xhtml -> ../html-full/classForceHelperBuffers-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_248.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1124.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_248.svg -> ../html-full/inherit_graph_1124.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/uniont__iparams.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/uniont__iparams.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/uniont__iparams.xhtml -> ../html-full/uniont__iparams.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/coordinatefile_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/coordinatefile_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/coordinatefile_8h.xhtml -> ../html-lib/coordinatefile_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationInputHandle-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationInputHandle-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationInputHandle-members.xhtml -> ../html-lib/classgmx_1_1SimulationInputHandle-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_167.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_701.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_167.svg -> ../html-full/inherit_graph_701.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000127_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000128_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000127_000002.xhtml -> ../html-lib/dir_000128_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlinerunner_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlinerunner_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlinerunner_8h.xhtml -> ../html-lib/cmdlinerunner_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DoubleOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DoubleOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DoubleOption__inherit__graph.svg -> ../html-full/classgmx_1_1DoubleOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UserInputError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UserInputError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UserInputError__coll__graph.svg -> ../html-full/classgmx_1_1UserInputError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BooleanOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BooleanOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BooleanOptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1BooleanOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__interaction__function-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__interaction__function-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__interaction__function-members.xhtml -> ../html-full/structt__interaction__function-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetPrecision__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetPrecision__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetPrecision__inherit__graph.svg -> ../html-full/classgmx_1_1SetPrecision__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_242.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1111.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_242.svg -> ../html-full/inherit_graph_1111.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IdentityFormatter-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IdentityFormatter-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IdentityFormatter-members.xhtml -> ../html-full/classgmx_1_1IdentityFormatter-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classInteractionDefinitions.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classInteractionDefinitions.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classInteractionDefinitions.xhtml -> ../html-full/classInteractionDefinitions.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1Int64OptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64OptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1Int64OptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1Int64OptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_15_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_15_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_15_dark.png -> ../html-full/form_15_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_80.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_284.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_80.svg -> ../html-full/inherit_graph_284.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000128_000007.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000129_000007.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000128_000007.xhtml -> ../html-lib/dir_000129_000007.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/register_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/register_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/register_8h__incl.svg -> ../html-full/register_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1SelectionOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/folderclosedd.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/folderclosedd.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/folderclosedd.svg -> ../html-full/folderclosedd.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetPrecision-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetPrecision-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetPrecision-members.xhtml -> ../html-full/classgmx_1_1SetPrecision-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BooleanOption__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BooleanOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BooleanOption__coll__graph.svg -> ../html-full/classgmx_1_1BooleanOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/analysisdata_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/analysisdata_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/analysisdata_8h__dep__incl.svg -> ../html-lib/analysisdata_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64Fast-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64Fast-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64Fast-members.xhtml -> ../html-full/classgmx_1_1ThreeFry2x64Fast-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsBehavior-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOptionsBehavior-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsBehavior-members.xhtml -> ../html-full/classgmx_1_1IOptionsBehavior-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_207.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_976.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_207.svg -> ../html-full/inherit_graph_976.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_178.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_762.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_178.svg -> ../html-full/inherit_graph_762.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InconsistentInputError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InconsistentInputError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InconsistentInputError__inherit__graph.svg -> ../html-full/classgmx_1_1InconsistentInputError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LegacyInput__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LegacyInput__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LegacyInput__coll__graph.svg -> ../html-full/classgmx_1_1LegacyInput__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ICommandLineOptionsModuleSettings.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ICommandLineOptionsModuleSettings.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ICommandLineOptionsModuleSettings.xhtml -> ../html-lib/classgmx_1_1ICommandLineOptionsModuleSettings.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/localatomsetdata_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/localatomsetdata_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/localatomsetdata_8h__incl.svg -> ../html-lib/localatomsetdata_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000019_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000019_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000019_000002.xhtml -> ../html-lib/dir_000019_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InvalidInputError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InvalidInputError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InvalidInputError__coll__graph.svg -> ../html-full/classgmx_1_1InvalidInputError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_123.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_501.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_123.svg -> ../html-full/inherit_graph_501.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataModuleParallel__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataModuleParallel__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataModuleParallel__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataModuleParallel__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RangeError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RangeError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RangeError__coll__graph.svg -> ../html-full/classgmx_1_1RangeError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LennardJonesCalculator_3_01false_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LennardJonesCalculator_3_01false_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LennardJonesCalculator_3_01false_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml -> ../html-full/classgmx_1_1LennardJonesCalculator_3_01false_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsContainerWithSections-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOptionsContainerWithSections-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsContainerWithSections-members.xhtml -> ../html-full/classgmx_1_1IOptionsContainerWithSections-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nbsearch_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nbsearch_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nbsearch_8h.xhtml -> ../html-lib/nbsearch_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classt__state-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classt__state-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classt__state-members.xhtml -> ../html-full/classt__state-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_198.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_951.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_198.svg -> ../html-full/inherit_graph_951.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/abstractoption_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/abstractoption_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/abstractoption_8h__incl.svg -> ../html-full/abstractoption_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CheckpointError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CheckpointError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CheckpointError__inherit__graph.svg -> ../html-full/classgmx_1_1CheckpointError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1NbnxmPairlistCpuWork-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1NbnxmPairlistCpuWork-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1NbnxmPairlistCpuWork-members.xhtml -> ../html-full/structgmx_1_1NbnxmPairlistCpuWork-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_175.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_756.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_175.svg -> ../html-full/inherit_graph_756.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000025_000007.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000007.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000025_000007.xhtml -> ../html-lib/dir_000025_000007.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000072_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000073_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000072_000002.xhtml -> ../html-lib/dir_000073_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__cj__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__cj__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__cj__t-members.xhtml -> ../html-full/structgmx_1_1nbnxn__cj__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000139_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000140_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000139_000002.xhtml -> ../html-lib/dir_000140_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_606ae0db4a6e41cf07dfbc1f9e2d7bb6_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_606ae0db4a6e41cf07dfbc1f9e2d7bb6_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_606ae0db4a6e41cf07dfbc1f9e2d7bb6_dep.svg -> ../html-full/dir_606ae0db4a6e41cf07dfbc1f9e2d7bb6_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tab_h.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tab_h.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tab_h.png -> ../html-full/tab_h.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1RF_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1RF_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1RF_01_4-members.xhtml -> ../html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1RF_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataPointSetRef.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataPointSetRef.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataPointSetRef.xhtml -> ../html-lib/classgmx_1_1AnalysisDataPointSetRef.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000147_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000148_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000147_000002.xhtml -> ../html-lib/dir_000148_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_224.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1034.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_224.svg -> ../html-full/inherit_graph_1034.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_0188a3e6da905bc60aceb35bf790b8c9_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_0188a3e6da905bc60aceb35bf790b8c9_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_0188a3e6da905bc60aceb35bf790b8c9_dep.svg -> ../html-full/dir_0188a3e6da905bc60aceb35bf790b8c9_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_26.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_39.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_26.png -> ../html-full/form_39.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/plusd.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/plusd.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/plusd.svg -> ../html-full/plusd.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_97.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_369.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_97.svg -> ../html-full/inherit_graph_369.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CommandLineModuleSettings-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CommandLineModuleSettings-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CommandLineModuleSettings-members.xhtml -> ../html-full/classgmx_1_1CommandLineModuleSettings-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1GammaDistribution_1_1param__type-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1GammaDistribution_1_1param__type-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1GammaDistribution_1_1param__type-members.xhtml -> ../html-full/classgmx_1_1GammaDistribution_1_1param__type-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_93.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_365.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_93.svg -> ../html-full/inherit_graph_365.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000000_000081.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000000_000082.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000000_000081.xhtml -> ../html-full/dir_000000_000082.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_20.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_33.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_20.png -> ../html-full/form_33.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000084_000069.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000085_000070.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000084_000069.xhtml -> ../html-full/dir_000085_000070.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/arrayref_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/arrayref_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/arrayref_8h__incl.svg -> ../html-full/arrayref_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_7e013631519469366ffd6bf609372539.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_7e013631519469366ffd6bf609372539.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_7e013631519469366ffd6bf609372539.xhtml -> ../html-full/dir_7e013631519469366ffd6bf609372539.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OutputSelector__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OutputSelector__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OutputSelector__coll__graph.svg -> ../html-full/classgmx_1_1OutputSelector__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_0ab95ba374ced1ab8f2104a2631bbc0c.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_0ab95ba374ced1ab8f2104a2631bbc0c.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_0ab95ba374ced1ab8f2104a2631bbc0c.xhtml -> ../html-full/dir_0ab95ba374ced1ab8f2104a2631bbc0c.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_2a7e973503d881e60df68eed40a2f16a.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_2a7e973503d881e60df68eed40a2f16a.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_2a7e973503d881e60df68eed40a2f16a.xhtml -> ../html-full/dir_2a7e973503d881e60df68eed40a2f16a.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000069_000168.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000070_000169.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000069_000168.xhtml -> ../html-full/dir_000070_000169.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisArrayData__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisArrayData__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisArrayData__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisArrayData__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__moltype__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__moltype__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__moltype__t.xhtml -> ../html-full/structgmx__moltype__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000128_000070.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000129_000071.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000128_000070.xhtml -> ../html-lib/dir_000129_000071.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_245.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1114.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_245.svg -> ../html-full/inherit_graph_1114.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/minus.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/minus.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/minus.svg -> ../html-full/minus.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_160.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_675.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_160.svg -> ../html-full/inherit_graph_675.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000128_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000129_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000128_000002.xhtml -> ../html-lib/dir_000129_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000141_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000142_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000141_000002.xhtml -> ../html-lib/dir_000142_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/normaldistribution_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/normaldistribution_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/normaldistribution_8h.xhtml -> ../html-lib/normaldistribution_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_184.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_778.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_184.svg -> ../html-full/inherit_graph_778.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OutputRequirementOptionDirector-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OutputRequirementOptionDirector-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OutputRequirementOptionDirector-members.xhtml -> ../html-full/classgmx_1_1OutputRequirementOptionDirector-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetAtoms__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetAtoms__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetAtoms__coll__graph.svg -> ../html-full/classgmx_1_1SetAtoms__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_219.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1029.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_219.svg -> ../html-full/inherit_graph_1029.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64General.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64General.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64General.xhtml -> ../html-full/classgmx_1_1ThreeFry2x64General.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_229.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1059.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_229.svg -> ../html-full/inherit_graph_1059.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/basicoptions_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/basicoptions_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/basicoptions_8h__incl.svg -> ../html-full/basicoptions_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nbsearch_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nbsearch_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nbsearch_8h__dep__incl.svg -> ../html-lib/nbsearch_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000136_000062.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000137_000063.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000136_000062.xhtml -> ../html-lib/dir_000137_000063.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_73.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_268.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_73.svg -> ../html-full/inherit_graph_268.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ConvertTprInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ConvertTprInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ConvertTprInfo-members.xhtml -> ../html-full/classgmx_1_1ConvertTprInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/graph_legend.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/graph_legend.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/graph_legend.svg -> ../html-full/graph_legend.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1gmx__cache__protect__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1gmx__cache__protect__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1gmx__cache__protect__t-members.xhtml -> ../html-full/structgmx_1_1gmx__cache__protect__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_5_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_5_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_5_dark.png -> ../html-full/form_5_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringToEnumValueConverter-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringToEnumValueConverter-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringToEnumValueConverter-members.xhtml -> ../html-full/classgmx_1_1StringToEnumValueConverter-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__moltype__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__moltype__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__moltype__t-members.xhtml -> ../html-full/structgmx__moltype__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_147.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_611.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_147.svg -> ../html-full/inherit_graph_611.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000125_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000126_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000125_000002.xhtml -> ../html-lib/dir_000126_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisHistogramSettings.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisHistogramSettings.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisHistogramSettings.xhtml -> ../html-lib/classgmx_1_1AnalysisHistogramSettings.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_246.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1115.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_246.svg -> ../html-full/inherit_graph_1115.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/sync_on.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/sync_on.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/sync_on.png -> ../html-full/sync_on.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_0188a3e6da905bc60aceb35bf790b8c9.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_0188a3e6da905bc60aceb35bf790b8c9.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_0188a3e6da905bc60aceb35bf790b8c9.xhtml -> ../html-full/dir_0188a3e6da905bc60aceb35bf790b8c9.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_218.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1018.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_218.svg -> ../html-full/inherit_graph_1018.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1MissingElementConnectionError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1MissingElementConnectionError__inherit__graph.svg -> ../html-full/classgmx_1_1MissingElementConnectionError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml -> ../html-full/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/outputadapters_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/outputadapters_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/outputadapters_8h__incl.svg -> ../html-full/outputadapters_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/simulationinputhandle_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/simulationinputhandle_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/simulationinputhandle_8h__incl.svg -> ../html-full/simulationinputhandle_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ArrayRef-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ArrayRef-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ArrayRef-members.xhtml -> ../html-full/classgmx_1_1ArrayRef-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_11.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_11.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_11.png -> ../html-full/form_11.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetTimeStep__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetTimeStep__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetTimeStep__inherit__graph.svg -> ../html-full/classgmx_1_1SetTimeStep__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000009_000083.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000009_000084.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000009_000083.xhtml -> ../html-lib/dir_000009_000084.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_29.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_107.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_29.svg -> ../html-full/inherit_graph_107.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DataFileFinder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DataFileFinder-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DataFileFinder-members.xhtml -> ../html-full/classgmx_1_1DataFileFinder-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_8c6de95273a4a1ab66e54094731e47f5.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_8c6de95273a4a1ab66e54094731e47f5.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_8c6de95273a4a1ab66e54094731e47f5.xhtml -> ../html-full/dir_8c6de95273a4a1ab66e54094731e47f5.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1CompileTimeStringJoin.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1CompileTimeStringJoin.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1CompileTimeStringJoin.xhtml -> ../html-full/structgmx_1_1CompileTimeStringJoin.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TorchModel-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TorchModel-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TorchModel-members.xhtml -> ../html-full/classgmx_1_1TorchModel-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000149_000070.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000150_000071.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000149_000070.xhtml -> ../html-lib/dir_000150_000071.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nonbonded__bench_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nonbonded__bench_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nonbonded__bench_8h__incl.svg -> ../html-full/nonbonded__bench_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000054_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000054_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000054_000002.xhtml -> ../html-lib/dir_000054_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000096_000168.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000097_000169.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000096_000168.xhtml -> ../html-full/dir_000097_000169.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulatorEnv-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulatorEnv-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulatorEnv-members.xhtml -> ../html-full/classgmx_1_1SimulatorEnv-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_87.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_303.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_87.svg -> ../html-full/inherit_graph_303.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000153_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000154_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000153_000002.xhtml -> ../html-lib/dir_000154_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_q.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_q.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_q.xhtml -> ../html-lib/namespacemembers_q.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionoptionmanager_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/selectionoptionmanager_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionoptionmanager_8h__incl.svg -> ../html-full/selectionoptionmanager_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/paddedvector_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/paddedvector_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/paddedvector_8h__incl.svg -> ../html-full/paddedvector_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/functions_func_j.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/functions_func_j.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/functions_func_j.xhtml -> ../html-lib/functions_func_j.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractPlotModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractPlotModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractPlotModule__coll__graph.svg -> ../html-full/classgmx_1_1AbstractPlotModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionoptionbehavior_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectionoptionbehavior_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionoptionbehavior_8h.xhtml -> ../html-lib/selectionoptionbehavior_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SimulatorConfig.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimulatorConfig.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SimulatorConfig.xhtml -> ../html-lib/structgmx_1_1SimulatorConfig.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000118_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000119_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000118_000002.xhtml -> ../html-lib/dir_000119_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_606ae0db4a6e41cf07dfbc1f9e2d7bb6.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_606ae0db4a6e41cf07dfbc1f9e2d7bb6.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_606ae0db4a6e41cf07dfbc1f9e2d7bb6.xhtml -> ../html-full/dir_606ae0db4a6e41cf07dfbc1f9e2d7bb6.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000144_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000145_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000144_000002.xhtml -> ../html-lib/dir_000145_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1MembedHolder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MembedHolder-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1MembedHolder-members.xhtml -> ../html-full/classgmx_1_1MembedHolder-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_72.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_251.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_72.svg -> ../html-full/inherit_graph_251.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/pargs_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pargs_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/pargs_8h__incl.svg -> ../html-full/pargs_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ExponentialDistribution_1_1param__type-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ExponentialDistribution_1_1param__type-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ExponentialDistribution_1_1param__type-members.xhtml -> ../html-full/classgmx_1_1ExponentialDistribution_1_1param__type-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1INNPotModel-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1INNPotModel-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1INNPotModel-members.xhtml -> ../html-full/classgmx_1_1INNPotModel-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_2.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_23.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_2.svg -> ../html-full/inherit_graph_23.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UniformRealDistribution.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UniformRealDistribution.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UniformRealDistribution.xhtml -> ../html-full/classgmx_1_1UniformRealDistribution.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BenchmarkSystem-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1BenchmarkSystem-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BenchmarkSystem-members.xhtml -> ../html-full/structgmx_1_1BenchmarkSystem-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/init_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/init_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/init_8h.xhtml -> ../html-lib/init_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000078_000062.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000079_000063.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000078_000062.xhtml -> ../html-lib/dir_000079_000063.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsContainerWithSections__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOptionsContainerWithSections__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsContainerWithSections__coll__graph.svg -> ../html-full/classgmx_1_1IOptionsContainerWithSections__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DoubleOption__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DoubleOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DoubleOption__coll__graph.svg -> ../html-full/classgmx_1_1DoubleOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_213.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_992.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_213.svg -> ../html-full/inherit_graph_992.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1Options__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Options__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1Options__coll__graph.svg -> ../html-full/classgmx_1_1Options__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_7.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_42.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_7.svg -> ../html-full/inherit_graph_42.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_8.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_8.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_8.png -> ../html-full/form_8.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_230.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1060.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_230.svg -> ../html-full/inherit_graph_1060.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_23.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_36.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_23.png -> ../html-full/form_36.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_151.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_650.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_151.svg -> ../html-full/inherit_graph_650.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000088_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000089_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000088_000002.xhtml -> ../html-lib/dir_000089_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataAverageModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataAverageModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_211.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_987.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_211.svg -> ../html-full/inherit_graph_987.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/filenm_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/filenm_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/filenm_8h__incl.svg -> ../html-full/filenm_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InternalError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InternalError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InternalError-members.xhtml -> ../html-full/classgmx_1_1InternalError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_168.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_702.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_168.svg -> ../html-full/inherit_graph_702.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UniformIntDistribution_1_1param__type-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UniformIntDistribution_1_1param__type-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UniformIntDistribution_1_1param__type-members.xhtml -> ../html-full/classgmx_1_1UniformIntDistribution_1_1param__type-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000043_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000043_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000043_000002.xhtml -> ../html-full/dir_000043_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PullCoordExpressionParser.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PullCoordExpressionParser.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PullCoordExpressionParser.xhtml -> ../html-lib/classgmx_1_1PullCoordExpressionParser.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setbox_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setbox_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setbox_8h.xhtml -> ../html-lib/setbox_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetBox__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetBox__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetBox__inherit__graph.svg -> ../html-full/classgmx_1_1SetBox__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/outputadapters_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/outputadapters_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/outputadapters_8h.xhtml -> ../html-lib/outputadapters_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FlagsTemplate.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FlagsTemplate.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FlagsTemplate.xhtml -> ../html-full/classgmx_1_1FlagsTemplate.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structMoleculeBlockIndices-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structMoleculeBlockIndices-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structMoleculeBlockIndices-members.xhtml -> ../html-full/structMoleculeBlockIndices-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_16_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_16_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_16_dark.png -> ../html-full/form_16_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FloatOptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FloatOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FloatOptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1FloatOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/api_2legacy_2include_2gromacs_2trajectoryanalysis_2analysismodule_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/api_2legacy_2include_2gromacs_2trajectoryanalysis_2analysismodule_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/api_2legacy_2include_2gromacs_2trajectoryanalysis_2analysismodule_8h.xhtml -> ../html-lib/api_2legacy_2include_2gromacs_2trajectoryanalysis_2analysismodule_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSystemMomenta.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSystemMomenta.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSystemMomenta.xhtml -> ../html-full/structSystemMomenta.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__mapping__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__mapping__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__mapping__coll__graph.svg -> ../html-full/structt__mapping__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NotImplementedError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NotImplementedError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NotImplementedError__inherit__graph.svg -> ../html-full/classgmx_1_1NotImplementedError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000114_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000115_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000114_000002.xhtml -> ../html-lib/dir_000115_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BooleanOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BooleanOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BooleanOption__inherit__graph.svg -> ../html-full/classgmx_1_1BooleanOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_25_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_38_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_25_dark.png -> ../html-full/form_38_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisHistogramSettings-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisHistogramSettings-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisHistogramSettings-members.xhtml -> ../html-full/classgmx_1_1AnalysisHistogramSettings-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_55.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_179.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_55.svg -> ../html-full/inherit_graph_179.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000066_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000067_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000066_000002.xhtml -> ../html-lib/dir_000067_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structLocalSettleData-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structLocalSettleData-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structLocalSettleData-members.xhtml -> ../html-full/structLocalSettleData-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InternalError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InternalError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InternalError__coll__graph.svg -> ../html-full/classgmx_1_1InternalError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setforces_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/setforces_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setforces_8h__incl.svg -> ../html-full/setforces_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_17.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_69.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_17.svg -> ../html-full/inherit_graph_69.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_20.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_82.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_20.svg -> ../html-full/inherit_graph_82.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FixedCapacityVector-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FixedCapacityVector-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FixedCapacityVector-members.xhtml -> ../html-full/classgmx_1_1FixedCapacityVector-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__matrix-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__matrix-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__matrix-members.xhtml -> ../html-full/structt__matrix-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NbnxmKernel.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NbnxmKernel.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NbnxmKernel.xhtml -> ../html-lib/classgmx_1_1NbnxmKernel.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/smalloc_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/smalloc_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/smalloc_8h__incl.svg -> ../html-full/smalloc_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1HaloMpiRequests-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HaloMpiRequests-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1HaloMpiRequests-members.xhtml -> ../html-full/structgmx_1_1HaloMpiRequests-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structCheckpointHeaderContents-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structCheckpointHeaderContents-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structCheckpointHeaderContents-members.xhtml -> ../html-full/structCheckpointHeaderContents-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/fileptr_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/fileptr_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/fileptr_8h__incl.svg -> ../html-full/fileptr_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/doc.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/doc.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/doc.svg -> ../html-full/doc.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_a404b2cbf9db2e547ba9696baa2a562b.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_a404b2cbf9db2e547ba9696baa2a562b.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_a404b2cbf9db2e547ba9696baa2a562b.xhtml -> ../html-full/dir_a404b2cbf9db2e547ba9696baa2a562b.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ArrayRefWithPadding-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ArrayRefWithPadding-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ArrayRefWithPadding-members.xhtml -> ../html-full/classgmx_1_1ArrayRefWithPadding-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_43.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_152.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_43.svg -> ../html-full/inherit_graph_152.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/api_2legacy_2include_2gromacs_2trajectoryanalysis_2analysismodule_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/api_2legacy_2include_2gromacs_2trajectoryanalysis_2analysismodule_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/api_2legacy_2include_2gromacs_2trajectoryanalysis_2analysismodule_8h__dep__incl.svg -> ../html-lib/api_2legacy_2include_2gromacs_2trajectoryanalysis_2analysismodule_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1PairsearchWork__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1PairsearchWork__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1PairsearchWork__coll__graph.svg -> ../html-full/structgmx_1_1PairsearchWork__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/api_2legacy_2include_2gromacs_2trajectoryanalysis_2analysismodule_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/api_2legacy_2include_2gromacs_2trajectoryanalysis_2analysismodule_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/api_2legacy_2include_2gromacs_2trajectoryanalysis_2analysismodule_8h__incl.svg -> ../html-full/api_2legacy_2include_2gromacs_2trajectoryanalysis_2analysismodule_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionManager__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionManager__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionManager__inherit__graph.svg -> ../html-full/classgmx_1_1FileNameOptionManager__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classForeignLambdaTerms-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classForeignLambdaTerms-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classForeignLambdaTerms-members.xhtml -> ../html-full/classForeignLambdaTerms-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_57.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_188.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_57.svg -> ../html-full/inherit_graph_188.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_30_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_60_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_30_dark.png -> ../html-full/form_60_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/globals_k.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/globals_k.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/globals_k.xhtml -> ../html-lib/globals_k.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000085_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000086_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000085_000002.xhtml -> ../html-lib/dir_000086_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_24.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_37.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_24.png -> ../html-full/form_37.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_40.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_149.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_40.svg -> ../html-full/inherit_graph_149.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BasicVector-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BasicVector-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BasicVector-members.xhtml -> ../html-full/classgmx_1_1BasicVector-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_b3b10afaa073fb580ca3168487895926.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_b3b10afaa073fb580ca3168487895926.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_b3b10afaa073fb580ca3168487895926.xhtml -> ../html-full/dir_b3b10afaa073fb580ca3168487895926.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000080_000169.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000081_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000080_000169.xhtml -> ../html-lib/dir_000081_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_179.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_766.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_179.svg -> ../html-full/inherit_graph_766.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnergyAccumulator_3_01true_00_01true_01_4.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyAccumulator_3_01true_00_01true_01_4.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnergyAccumulator_3_01true_00_01true_01_4.xhtml -> ../html-full/classgmx_1_1EnergyAccumulator_3_01true_00_01true_01_4.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataFrameRef.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataFrameRef.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataFrameRef.xhtml -> ../html-lib/classgmx_1_1AnalysisDataFrameRef.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileIOError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileIOError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileIOError__coll__graph.svg -> ../html-full/classgmx_1_1FileIOError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/timeunitmanager_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/timeunitmanager_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/timeunitmanager_8h__dep__incl.svg -> ../html-lib/timeunitmanager_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationSignaller-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationSignaller-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationSignaller-members.xhtml -> ../html-full/classgmx_1_1SimulationSignaller-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SelectionTopologyProperties-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SelectionTopologyProperties-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SelectionTopologyProperties-members.xhtml -> ../html-full/structgmx_1_1SelectionTopologyProperties-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/uniont__iparams-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/uniont__iparams-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/uniont__iparams-members.xhtml -> ../html-full/uniont__iparams-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_0.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_0.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_0.png -> ../html-full/form_0.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000140_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000141_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000140_000002.xhtml -> ../html-lib/dir_000141_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ITopologyProvider-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ITopologyProvider-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ITopologyProvider-members.xhtml -> ../html-full/classgmx_1_1ITopologyProvider-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000092_000169.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000093_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000092_000169.xhtml -> ../html-full/dir_000093_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1RocfftPlan-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1RocfftPlan-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1RocfftPlan-members.xhtml -> ../html-full/structgmx_1_1RocfftPlan-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nonbonded__bench_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nonbonded__bench_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nonbonded__bench_8h.xhtml -> ../html-lib/nonbonded__bench_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/outputselector_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/outputselector_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/outputselector_8h.xhtml -> ../html-lib/outputselector_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000005_000026.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000005_000026.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000005_000026.xhtml -> ../html-lib/dir_000005_000026.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_c18565c80c0a9a14eccbb55755bf1c7f.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_c18565c80c0a9a14eccbb55755bf1c7f.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_c18565c80c0a9a14eccbb55755bf1c7f.xhtml -> ../html-full/dir_c18565c80c0a9a14eccbb55755bf1c7f.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_22_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_35_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_22_dark.png -> ../html-full/form_35_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_21_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_34_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_21_dark.png -> ../html-full/form_34_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/com_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/com_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/com_8h.xhtml -> ../html-lib/com_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FloatOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FloatOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FloatOption__inherit__graph.svg -> ../html-full/classgmx_1_1FloatOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.js -> ../../html-full/search/search.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/close.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/close.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/close.svg -> ../../html-full/search/close.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_9.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_9.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_9.js -> ../../html-lib/search/enums_9.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_14.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> ../../html-lib/search/enumvalues_14.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_13.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> ../../html-lib/search/enumvalues_13.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_15.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_15.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_15.js -> ../../html-full/search/enums_15.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> ../../html-lib/search/all_1c.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_9.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_c.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_9.js -> ../../html-lib/search/defines_c.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> ../../html-full/search/mag.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_a.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_d.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_a.js -> ../../html-lib/search/defines_d.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1a.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1a.js -> ../../html-lib/search/all_1c.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_7.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_9.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_7.js -> ../../html-lib/search/defines_9.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_13.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> ../../html-lib/search/typedefs_13.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_9.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_9.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_9.js -> ../../html-lib/search/enumvalues_9.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_4.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_4.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_4.js -> ../../html-lib/search/defines_4.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_seld.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_seld.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_seld.svg -> ../../html-full/search/mag_seld.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_0.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_0.js -> ../../html-full/search/defines_0.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> ../../html-full/search/search.css absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1b.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1d.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1b.js -> all_1d.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_d.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_d.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_d.svg -> ../../html-full/search/mag_d.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_9.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_c.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_9.js -> ../../html-full/search/pages_c.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_a.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_a.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_a.js -> ../../html-lib/search/functions_a.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_9.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/variables_9.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_9.js -> ../../html-lib/search/variables_9.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_f.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_f.js -> ../../html-full/search/enums_f.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_11.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/typedefs_11.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_11.js -> ../../html-full/search/typedefs_11.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_c.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_c.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_c.js -> ../../html-lib/search/enums_c.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_13.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_13.js -> ../../html-full/search/enums_13.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_4.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_5.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_4.js -> ../../html-full/search/pages_5.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_3.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_4.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_3.js -> ../../html-full/search/pages_4.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/classes_9.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/classes_9.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/classes_9.js -> ../../html-lib/search/classes_9.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_sel.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_sel.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_sel.svg -> ../../html-full/search/mag_sel.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_11.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_11.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_11.js -> ../../html-lib/search/enumvalues_11.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/related_0.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_1.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/related_0.js -> ../../html-lib/search/related_1.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_6.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_6.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_6.js -> ../../html-lib/search/defines_6.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_a.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/variables_a.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_a.js -> ../../html-lib/search/variables_a.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1APIError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1APIError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1APIError-members.xhtml -> ../html-full/classgmx_1_1APIError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FloatOption__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FloatOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FloatOption__coll__graph.svg -> ../html-full/classgmx_1_1FloatOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setforces_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setforces_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setforces_8h.xhtml -> ../html-lib/setforces_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractAverageHistogram__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractAverageHistogram__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractAverageHistogram__coll__graph.svg -> ../html-full/classgmx_1_1AbstractAverageHistogram__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/hip__sycl__kernel__utils_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/hip__sycl__kernel__utils_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/hip__sycl__kernel__utils_8h.xhtml -> ../html-lib/hip__sycl__kernel__utils_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_18_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_31_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_18_dark.png -> ../html-full/form_31_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_5.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_10.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_5.svg -> ../html-full/msc_inline_mscgraph_10.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000009_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000009_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000009_000002.xhtml -> ../html-lib/dir_000009_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/iframeconverter_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/iframeconverter_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/iframeconverter_8h__incl.svg -> ../html-full/iframeconverter_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_5.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_5.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_5.png -> ../html-full/form_5.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetBox-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetBox-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetBox-members.xhtml -> ../html-full/classgmx_1_1SetBox-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PaddedVector-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PaddedVector-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PaddedVector-members.xhtml -> ../html-full/classgmx_1_1PaddedVector-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractAnalysisData__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractAnalysisData__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractAnalysisData__inherit__graph.svg -> ../html-lib/classgmx_1_1AbstractAnalysisData__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classIListRange-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classIListRange-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classIListRange-members.xhtml -> ../html-full/classIListRange-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_67.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_241.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_67.svg -> ../html-full/inherit_graph_241.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_81.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_289.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_81.svg -> ../html-full/inherit_graph_289.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000021_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000021_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000021_000002.xhtml -> ../html-lib/dir_000021_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/register_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/register_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/register_8h__dep__incl.svg -> ../html-lib/register_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisNeighborhoodPairSearch.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisNeighborhoodPairSearch.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisNeighborhoodPairSearch.xhtml -> ../html-lib/classgmx_1_1AnalysisNeighborhoodPairSearch.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_243.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1112.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_243.svg -> ../html-full/inherit_graph_1112.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_186.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_908.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_186.svg -> ../html-full/inherit_graph_908.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_89.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_193.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_89.svg -> ../html-lib/inherit_graph_193.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_22.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_86.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_22.svg -> ../html-full/inherit_graph_86.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_203.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_960.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_203.svg -> ../html-full/inherit_graph_960.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_237.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1099.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_237.svg -> ../html-full/inherit_graph_1099.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tab_ad.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tab_ad.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tab_ad.png -> ../html-full/tab_ad.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisArrayData__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisArrayData__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisArrayData__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisArrayData__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetPrecision.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetPrecision.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetPrecision.xhtml -> ../html-lib/classgmx_1_1SetPrecision.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/alignedallocator_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/alignedallocator_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/alignedallocator_8h__incl.svg -> ../html-full/alignedallocator_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsHalfISize_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsHalfISize_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsHalfISize_01_4-members.xhtml -> ../html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsHalfISize_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_254.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1138.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_254.svg -> ../html-full/inherit_graph_1138.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PackedJClusterList.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PackedJClusterList.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PackedJClusterList.xhtml -> ../html-full/classgmx_1_1PackedJClusterList.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classPmeSolve-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classPmeSolve-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classPmeSolve-members.xhtml -> ../html-full/classPmeSolve-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64Fast.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64Fast.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64Fast.xhtml -> ../html-lib/classgmx_1_1ThreeFry2x64Fast.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/normaldistribution_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/normaldistribution_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/normaldistribution_8h__dep__incl.svg -> ../html-lib/normaldistribution_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1DomainCommBackward_1_1ColumnInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1DomainCommBackward_1_1ColumnInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1DomainCommBackward_1_1ColumnInfo__coll__graph.svg -> ../html-full/structgmx_1_1DomainCommBackward_1_1ColumnInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000023_000007.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000023_000007.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000023_000007.xhtml -> ../html-lib/dir_000023_000007.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/plot_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/plot_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/plot_8h__dep__incl.svg -> ../html-lib/plot_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/filenameoptionmanager_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/filenameoptionmanager_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/filenameoptionmanager_8h.xhtml -> ../html-lib/filenameoptionmanager_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InternalError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InternalError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InternalError__inherit__graph.svg -> ../html-full/classgmx_1_1InternalError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlineoptionsmodule_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlineoptionsmodule_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlineoptionsmodule_8h__incl.svg -> ../html-full/cmdlineoptionsmodule_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000113_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000114_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000113_000002.xhtml -> ../html-lib/dir_000114_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_220.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1030.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_220.svg -> ../html-full/inherit_graph_1030.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionenums_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/selectionenums_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionenums_8h__incl.svg -> ../html-full/selectionenums_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__mapping.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__mapping.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__mapping.xhtml -> ../html-full/structt__mapping.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_163.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_690.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_163.svg -> ../html-full/inherit_graph_690.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_183.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_776.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_183.svg -> ../html-full/inherit_graph_776.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NotImplementedError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NotImplementedError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NotImplementedError__coll__graph.svg -> ../html-full/classgmx_1_1NotImplementedError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PullCoordExpressionParser-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PullCoordExpressionParser-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PullCoordExpressionParser-members.xhtml -> ../html-full/classgmx_1_1PullCoordExpressionParser-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1StaticLog2-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1StaticLog2-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1StaticLog2-members.xhtml -> ../html-full/structgmx_1_1StaticLog2-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_206.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_974.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_206.svg -> ../html-full/inherit_graph_974.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/restraintpotential_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/restraintpotential_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/restraintpotential_8h__incl.svg -> ../html-full/restraintpotential_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classForceHelperBuffers.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classForceHelperBuffers.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classForceHelperBuffers.xhtml -> ../html-full/classForceHelperBuffers.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_109.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_454.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_109.svg -> ../html-full/inherit_graph_454.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_171.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_722.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_171.svg -> ../html-full/inherit_graph_722.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_221.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1031.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_221.svg -> ../html-full/inherit_graph_1031.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_34dd9222320d41e3c3d43a608989ea3b.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_34dd9222320d41e3c3d43a608989ea3b.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_34dd9222320d41e3c3d43a608989ea3b.xhtml -> ../html-full/dir_34dd9222320d41e3c3d43a608989ea3b.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetPrecision__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetPrecision__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetPrecision__coll__graph.svg -> ../html-full/classgmx_1_1SetPrecision__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/gmxassert_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gmxassert_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/gmxassert_8h__incl.svg -> ../html-full/gmxassert_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_214.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1001.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_214.svg -> ../html-full/inherit_graph_1001.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_9.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_14.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_9.svg -> ../html-full/msc_inline_mscgraph_14.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000018_000019.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000018_000019.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000018_000019.xhtml -> ../html-lib/dir_000018_000019.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsContainer-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOptionsContainer-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsContainer-members.xhtml -> ../html-full/classgmx_1_1IOptionsContainer-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/seed_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/seed_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/seed_8h.xhtml -> ../html-lib/seed_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_c967dac1b679d5762f622f5d0982f1b6.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_c967dac1b679d5762f622f5d0982f1b6.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_c967dac1b679d5762f622f5d0982f1b6.xhtml -> ../html-full/dir_c967dac1b679d5762f622f5d0982f1b6.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OptionTemplate__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionTemplate__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OptionTemplate__coll__graph.svg -> ../html-full/classgmx_1_1OptionTemplate__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1OutputRequirements.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OutputRequirements.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1OutputRequirements.xhtml -> ../html-full/structgmx_1_1OutputRequirements.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/hip__kernel__utils_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/hip__kernel__utils_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/hip__kernel__utils_8h.xhtml -> ../html-lib/hip__kernel__utils_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataPlotModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataPlotModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataPlotModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataPlotModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000150_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000151_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000150_000002.xhtml -> ../html-lib/dir_000151_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_19.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_32.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_19.png -> ../html-full/form_32.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnumOption__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnumOption__coll__graph.svg -> ../html-full/classgmx_1_1EnumOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/splitbard.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/splitbard.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/splitbard.png -> ../html-full/splitbard.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000000_000168.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000000_000169.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000000_000168.xhtml -> ../html-full/dir_000000_000169.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classAtomRange-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classAtomRange-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classAtomRange-members.xhtml -> ../html-full/classAtomRange-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__cmapdata__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__cmapdata__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__cmapdata__t-members.xhtml -> ../html-full/structgmx__cmapdata__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structIndexGroup-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structIndexGroup-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structIndexGroup-members.xhtml -> ../html-full/structIndexGroup-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/viewit_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/viewit_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/viewit_8h.xhtml -> ../html-lib/viewit_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TrajectoryAnalysisModuleData-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TrajectoryAnalysisModuleData-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TrajectoryAnalysisModuleData-members.xhtml -> ../html-full/classgmx_1_1TrajectoryAnalysisModuleData-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_2_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_2_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_2_dark.png -> ../html-full/form_2_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataWeightedHistogramModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataWeightedHistogramModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataWeightedHistogramModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataWeightedHistogramModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_12_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_12_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_12_dark.png -> ../html-full/form_12_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64General-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64General-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64General-members.xhtml -> ../html-full/classgmx_1_1ThreeFry2x64General-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_47.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_157.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_47.svg -> ../html-full/inherit_graph_157.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_23_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_36_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_23_dark.png -> ../html-full/form_36_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_28.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_58.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_28.png -> ../html-full/form_58.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_k.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_func_k.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_k.xhtml -> ../html-full/namespacemembers_func_k.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IntegerOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IntegerOption__inherit__graph.svg -> ../html-full/classgmx_1_1IntegerOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/fatalerror_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/fatalerror_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/fatalerror_8h__incl.svg -> ../html-full/fatalerror_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_64.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_232.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_64.svg -> ../html-full/inherit_graph_232.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000017_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000017_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000017_000002.xhtml -> ../html-full/dir_000017_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/normaldistribution_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/normaldistribution_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/normaldistribution_8h__incl.svg -> ../html-full/normaldistribution_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structAtomsAdjacencyListElement-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structAtomsAdjacencyListElement-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structAtomsAdjacencyListElement-members.xhtml -> ../html-full/structAtomsAdjacencyListElement-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classPdbAtomEntry.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classPdbAtomEntry.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classPdbAtomEntry.xhtml -> ../html-full/classPdbAtomEntry.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_10.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_15.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_10.svg -> ../html-full/msc_inline_mscgraph_15.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TrajectoryFileOpener-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TrajectoryFileOpener-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TrajectoryFileOpener-members.xhtml -> ../html-full/classgmx_1_1TrajectoryFileOpener-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/filenameoption_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/filenameoption_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/filenameoption_8h__dep__incl.svg -> ../html-lib/filenameoption_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_4d2c8473c6e5680e4aca5a3e3e5886dd.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_4d2c8473c6e5680e4aca5a3e3e5886dd.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_4d2c8473c6e5680e4aca5a3e3e5886dd.xhtml -> ../html-full/dir_4d2c8473c6e5680e4aca5a3e3e5886dd.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOutputAdapter-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOutputAdapter-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOutputAdapter-members.xhtml -> ../html-full/classgmx_1_1IOutputAdapter-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1GromppMtsOpts-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1GromppMtsOpts-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1GromppMtsOpts-members.xhtml -> ../html-full/structgmx_1_1GromppMtsOpts-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/lifetime_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/lifetime_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/lifetime_8h.xhtml -> ../html-lib/lifetime_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structInteractionList.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structInteractionList.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structInteractionList.xhtml -> ../html-full/structInteractionList.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/analysisdata_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/analysisdata_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/analysisdata_8h.xhtml -> ../html-lib/analysisdata_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ICommandLineOptionsModule-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ICommandLineOptionsModule-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ICommandLineOptionsModule-members.xhtml -> ../html-full/classgmx_1_1ICommandLineOptionsModule-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1INNPotModel__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1INNPotModel__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1INNPotModel__inherit__graph.svg -> ../html-full/classgmx_1_1INNPotModel__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringFormatter-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringFormatter-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringFormatter-members.xhtml -> ../html-full/classgmx_1_1StringFormatter-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/datafilefinder_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/datafilefinder_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/datafilefinder_8h.xhtml -> ../html-lib/datafilefinder_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_223.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1033.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_223.svg -> ../html-full/inherit_graph_1033.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OutputSelector-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OutputSelector-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OutputSelector-members.xhtml -> ../html-full/classgmx_1_1OutputSelector-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64__inherit__graph.svg -> ../html-full/classgmx_1_1ThreeFry2x64__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CheckpointError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CheckpointError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CheckpointError-members.xhtml -> ../html-full/classgmx_1_1CheckpointError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_45.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_155.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_45.svg -> ../html-full/inherit_graph_155.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/range_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/range_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/range_8h__incl.svg -> ../html-full/range_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nbsearch_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nbsearch_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nbsearch_8h__incl.svg -> ../html-full/nbsearch_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1APIError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1APIError__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1APIError__inherit__graph.svg -> ../html-full/classgmx_1_1APIError__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/timeunitmanager_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/timeunitmanager_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/timeunitmanager_8h.xhtml -> ../html-lib/timeunitmanager_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_3_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_3_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_3_dark.png -> ../html-full/form_3_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_7e013631519469366ffd6bf609372539_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_7e013631519469366ffd6bf609372539_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_7e013631519469366ffd6bf609372539_dep.svg -> ../html-full/dir_7e013631519469366ffd6bf609372539_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ExceptionInfo.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ExceptionInfo.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ExceptionInfo.xhtml -> ../html-lib/classgmx_1_1ExceptionInfo.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classInteractionDefinitions-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classInteractionDefinitions-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classInteractionDefinitions-members.xhtml -> ../html-full/classInteractionDefinitions-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_12.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_17.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_12.svg -> ../html-full/msc_inline_mscgraph_17.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000024_000062.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000024_000063.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000024_000062.xhtml -> ../html-lib/dir_000024_000063.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000071_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000072_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000071_000002.xhtml -> ../html-full/dir_000072_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000137_000026.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000138_000026.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000137_000026.xhtml -> ../html-lib/dir_000138_000026.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisData__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisData__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisData__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisData__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/boundingbox_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/boundingbox_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/boundingbox_8h.xhtml -> ../html-lib/boundingbox_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__pargs-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__pargs-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__pargs-members.xhtml -> ../html-full/structt__pargs-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__nodecomm__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__nodecomm__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__nodecomm__t.xhtml -> ../html-full/structgmx__nodecomm__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/simulationsignal_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/simulationsignal_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/simulationsignal_8h__incl.svg -> ../html-full/simulationsignal_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BoolType-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1BoolType-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BoolType-members.xhtml -> ../html-full/structgmx_1_1BoolType-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OptionSection__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionSection__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OptionSection__coll__graph.svg -> ../html-full/classgmx_1_1OptionSection__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ITopologyProvider.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ITopologyProvider.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ITopologyProvider.xhtml -> ../html-lib/classgmx_1_1ITopologyProvider.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_136.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_589.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_136.svg -> ../html-full/inherit_graph_589.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/hip__sycl__kernel__utils_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/hip__sycl__kernel__utils_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/hip__sycl__kernel__utils_8h__incl.svg -> ../html-full/hip__sycl__kernel__utils_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structAtomsAdjacencyListElement.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structAtomsAdjacencyListElement.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structAtomsAdjacencyListElement.xhtml -> ../html-full/structAtomsAdjacencyListElement.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dot_inline_dotgraph_2.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dot_inline_dotgraph_4.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dot_inline_dotgraph_2.svg -> ../html-full/dot_inline_dotgraph_4.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionBehavior__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionBehavior__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionBehavior__coll__graph.svg -> ../html-full/classgmx_1_1SelectionOptionBehavior__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_131.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_527.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_131.svg -> ../html-full/inherit_graph_527.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1PotSwitch_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1PotSwitch_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1PotSwitch_01_4-members.xhtml -> ../html-full/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1PotSwitch_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_138.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_596.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_138.svg -> ../html-full/inherit_graph_596.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_101.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_417.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_101.svg -> ../html-full/inherit_graph_417.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000133_000070.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000134_000071.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000133_000070.xhtml -> ../html-lib/dir_000134_000071.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_n.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_n.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_n.xhtml -> ../html-lib/namespacemembers_n.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nav_hd.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nav_hd.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nav_hd.png -> ../html-full/nav_hd.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/allocator_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/allocator_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/allocator_8h__incl.svg -> ../html-full/allocator_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionsection_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/optionsection_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionsection_8h__incl.svg -> ../html-full/optionsection_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__nblist_1_1JEntry-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__nblist_1_1JEntry-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__nblist_1_1JEntry-members.xhtml -> ../html-full/structt__nblist_1_1JEntry-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionoptionmanager_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectionoptionmanager_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionoptionmanager_8h.xhtml -> ../html-lib/selectionoptionmanager_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000136_000026.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000137_000026.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000136_000026.xhtml -> ../html-lib/dir_000137_000026.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000084_000168.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000085_000169.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000084_000168.xhtml -> ../html-full/dir_000085_000169.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RangeError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RangeError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RangeError-members.xhtml -> ../html-full/classgmx_1_1RangeError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_114.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_483.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_114.svg -> ../html-full/inherit_graph_483.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__interaction__function.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__interaction__function.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__interaction__function.xhtml -> ../html-full/structt__interaction__function.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/datafilefinder_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/datafilefinder_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/datafilefinder_8h__incl.svg -> ../html-full/datafilefinder_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/functions_z.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/functions_z.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/functions_z.xhtml -> ../html-lib/functions_z.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnergyGroupsPerCluster-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyGroupsPerCluster-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnergyGroupsPerCluster-members.xhtml -> ../html-full/classgmx_1_1EnergyGroupsPerCluster-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1MtsLevel-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MtsLevel-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1MtsLevel-members.xhtml -> ../html-full/structgmx_1_1MtsLevel-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationSignal-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationSignal-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationSignal-members.xhtml -> ../html-full/classgmx_1_1SimulationSignal-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64.xhtml -> ../html-lib/classgmx_1_1ThreeFry2x64.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setbox_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/setbox_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setbox_8h__incl.svg -> ../html-full/setbox_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/histogram_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/histogram_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/histogram_8h__incl.svg -> ../html-full/histogram_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tab_a.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tab_a.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tab_a.png -> ../html-full/tab_a.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetVelocities-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetVelocities-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetVelocities-members.xhtml -> ../html-full/classgmx_1_1SetVelocities-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_25.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_38.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_25.png -> ../html-full/form_38.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1Profiling-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Profiling-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1Profiling-members.xhtml -> ../html-full/classgmx_1_1Profiling-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_94.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_366.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_94.svg -> ../html-full/inherit_graph_366.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TimeUnitManager-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitManager-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TimeUnitManager-members.xhtml -> ../html-full/classgmx_1_1TimeUnitManager-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/group__module__random.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__random.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/group__module__random.xhtml -> ../html-lib/group__module__random.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_18.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_31.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_18.png -> ../html-full/form_31.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionManager-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOptionManager-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionManager-members.xhtml -> ../html-full/classgmx_1_1IOptionManager-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000065_000092.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000066_000093.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000065_000092.xhtml -> ../html-lib/dir_000066_000093.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classSimulationParticle-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classSimulationParticle-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classSimulationParticle-members.xhtml -> ../html-full/classSimulationParticle-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_37.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_146.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_37.svg -> ../html-full/inherit_graph_146.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/pbcenums_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pbcenums_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/pbcenums_8h__dep__incl.svg -> ../html-lib/pbcenums_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_785d6d0c2c6073a66ffd258f1b901773_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_785d6d0c2c6073a66ffd258f1b901773_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_785d6d0c2c6073a66ffd258f1b901773_dep.svg -> ../html-full/dir_785d6d0c2c6073a66ffd258f1b901773_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnergyAccumulator_3_01true_00_01true_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyAccumulator_3_01true_00_01true_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnergyAccumulator_3_01true_00_01true_01_4-members.xhtml -> ../html-full/classgmx_1_1EnergyAccumulator_3_01true_00_01true_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_193.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_940.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_193.svg -> ../html-full/inherit_graph_940.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_204.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_961.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_204.svg -> ../html-full/inherit_graph_961.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1StaticLog2_3_011_01_4.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1StaticLog2_3_011_01_4.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1StaticLog2_3_011_01_4.xhtml -> ../html-full/structgmx_1_1StaticLog2_3_011_01_4.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000039_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000039_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000039_000002.xhtml -> ../html-lib/dir_000039_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000078_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000079_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000078_000002.xhtml -> ../html-lib/dir_000079_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1FileNameOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_228.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1057.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_228.svg -> ../html-full/inherit_graph_1057.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_144.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_353.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_144.svg -> ../html-lib/inherit_graph_353.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_31.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_61.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_31.png -> ../html-full/form_61.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/group__module__energyanalysis.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__energyanalysis.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/group__module__energyanalysis.svg -> ../html-full/group__module__energyanalysis.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_210.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_985.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_210.svg -> ../html-full/inherit_graph_985.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CommandLineParser.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CommandLineParser.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CommandLineParser.xhtml -> ../html-lib/classgmx_1_1CommandLineParser.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000154_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000155_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000154_000002.xhtml -> ../html-lib/dir_000155_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__oriresdata-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__oriresdata-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__oriresdata-members.xhtml -> ../html-full/structt__oriresdata-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioptionscontainer_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ioptionscontainer_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioptionscontainer_8h.xhtml -> ../html-lib/ioptionscontainer_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_23.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_87.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_23.svg -> ../html-full/inherit_graph_87.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_26_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_39_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_26_dark.png -> ../html-full/form_39_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_257.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1154.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_257.svg -> ../html-full/inherit_graph_1154.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOption__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOption__coll__graph.svg -> ../html-full/classgmx_1_1SelectionOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/idef_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/idef_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/idef_8h__incl.svg -> ../html-full/idef_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/group__module__random.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__random.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/group__module__random.svg -> ../html-full/group__module__random.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/localatomsetdata_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/localatomsetdata_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/localatomsetdata_8h.xhtml -> ../html-lib/localatomsetdata_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlinerunner_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlinerunner_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlinerunner_8h__dep__incl.svg -> ../html-lib/cmdlinerunner_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_24.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_88.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_24.svg -> ../html-full/inherit_graph_88.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000003_000092.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000003_000093.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000003_000092.xhtml -> ../html-lib/dir_000003_000093.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__xpmelmt-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__xpmelmt-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__xpmelmt-members.xhtml -> ../html-full/structt__xpmelmt-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_134.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_585.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_134.svg -> ../html-full/inherit_graph_585.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000137_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000138_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000137_000002.xhtml -> ../html-lib/dir_000138_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000115_000062.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000116_000063.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000115_000062.xhtml -> ../html-lib/dir_000116_000063.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/bc_s.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/bc_s.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/bc_s.png -> ../html-full/bc_s.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setvelocities_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/setvelocities_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setvelocities_8h__incl.svg -> ../html-full/setvelocities_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classInteractionDefinitions__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classInteractionDefinitions__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classInteractionDefinitions__coll__graph.svg -> ../html-full/classInteractionDefinitions__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000123_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000124_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000123_000002.xhtml -> ../html-lib/dir_000124_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/functions_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/functions_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/functions_8h__incl.svg -> ../html-full/functions_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__excl__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__excl__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__excl__t-members.xhtml -> ../html-full/structgmx_1_1nbnxn__excl__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EqualCaseInsensitive-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EqualCaseInsensitive-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EqualCaseInsensitive-members.xhtml -> ../html-full/classgmx_1_1EqualCaseInsensitive-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000120_000019.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000121_000019.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000120_000019.xhtml -> ../html-lib/dir_000121_000019.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetTimeStep-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetTimeStep-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetTimeStep-members.xhtml -> ../html-full/classgmx_1_1SetTimeStep-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_169.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_706.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_169.svg -> ../html-full/inherit_graph_706.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000011_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000011_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000011_000002.xhtml -> ../html-lib/dir_000011_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/doxygen.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/doxygen.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/doxygen.svg -> ../html-full/doxygen.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/testmodule_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/testmodule_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/testmodule_8h__incl.svg -> ../html-lib/testmodule_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DomainPairComm.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DomainPairComm.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DomainPairComm.xhtml -> ../html-lib/classgmx_1_1DomainPairComm.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisNeighborhoodPair-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisNeighborhoodPair-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisNeighborhoodPair-members.xhtml -> ../html-full/classgmx_1_1AnalysisNeighborhoodPair-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringOptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringOptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1StringOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_215.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1002.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_215.svg -> ../html-full/inherit_graph_1002.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IAnalysisDataModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IAnalysisDataModule__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IAnalysisDataModule__inherit__graph.svg -> ../html-lib/classgmx_1_1IAnalysisDataModule__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64General__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64General__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64General__inherit__graph.svg -> ../html-full/classgmx_1_1ThreeFry2x64General__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structWaterMolecule.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structWaterMolecule.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structWaterMolecule.xhtml -> ../html-full/structWaterMolecule.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OptionSectionHandle__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionSectionHandle__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OptionSectionHandle__coll__graph.svg -> ../html-full/classgmx_1_1OptionSectionHandle__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_35.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_141.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_35.svg -> ../html-full/inherit_graph_141.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_7.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_12.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_7.svg -> ../html-full/msc_inline_mscgraph_12.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_176.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_760.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_176.svg -> ../html-full/inherit_graph_760.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/exponentialdistribution_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/exponentialdistribution_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/exponentialdistribution_8h__dep__incl.svg -> ../html-lib/exponentialdistribution_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TabulatedNormalDistribution.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TabulatedNormalDistribution.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TabulatedNormalDistribution.xhtml -> ../html-full/classgmx_1_1TabulatedNormalDistribution.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000003_000007.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000003_000007.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000003_000007.xhtml -> ../html-lib/dir_000003_000007.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/api_2legacy_2include_2gromacs_2options_2options_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/api_2legacy_2include_2gromacs_2options_2options_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/api_2legacy_2include_2gromacs_2options_2options_8h__incl.svg -> ../html-full/api_2legacy_2include_2gromacs_2options_2options_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_253.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1133.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_253.svg -> ../html-full/inherit_graph_1133.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_1.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_1.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_1.png -> ../html-full/form_1.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__mapping-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__mapping-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__mapping-members.xhtml -> ../html-full/structt__mapping-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000127_000062.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000128_000063.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000127_000062.xhtml -> ../html-lib/dir_000128_000063.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setvelocities_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setvelocities_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setvelocities_8h.xhtml -> ../html-lib/setvelocities_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_63.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_229.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_63.svg -> ../html-full/inherit_graph_229.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/programcontext_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/programcontext_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/programcontext_8h__dep__incl.svg -> ../html-lib/programcontext_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_11_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_11_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_11_dark.png -> ../html-full/form_11_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000115_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000116_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000115_000002.xhtml -> ../html-lib/dir_000116_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000121_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000122_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000121_000002.xhtml -> ../html-lib/dir_000122_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlinehelpwriter_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlinehelpwriter_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlinehelpwriter_8h.xhtml -> ../html-lib/cmdlinehelpwriter_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LegacyInput.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LegacyInput.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LegacyInput.xhtml -> ../html-full/classgmx_1_1LegacyInput.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000064_000007.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000065_000007.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000064_000007.xhtml -> ../html-full/dir_000065_000007.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000092_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000093_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000092_000002.xhtml -> ../html-lib/dir_000093_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000006_000062.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000006_000063.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000006_000062.xhtml -> ../html-lib/dir_000006_000063.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/folderopend.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/folderopend.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/folderopend.svg -> ../html-full/folderopend.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlinerunner_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlinerunner_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlinerunner_8h__incl.svg -> ../html-full/cmdlinerunner_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnumOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnumOption__inherit__graph.svg -> ../html-full/classgmx_1_1EnumOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__molblock__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__molblock__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__molblock__t-members.xhtml -> ../html-full/structgmx__molblock__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataPointSetRef-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataPointSetRef-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataPointSetRef-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataPointSetRef-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_3.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_3.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_3.png -> ../html-full/form_3.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_65.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_233.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_65.svg -> ../html-full/inherit_graph_233.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_56.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_180.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_56.svg -> ../html-full/inherit_graph_180.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setstarttime_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setstarttime_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setstarttime_8h.xhtml -> ../html-lib/setstarttime_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__localtop__t__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__localtop__t__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__localtop__t__coll__graph.svg -> ../html-full/structgmx__localtop__t__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000086_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000087_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000086_000002.xhtml -> ../html-full/dir_000087_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_251.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1128.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_251.svg -> ../html-full/inherit_graph_1128.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__cj__packed__t__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__cj__packed__t__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__cj__packed__t__coll__graph.svg -> ../html-full/structgmx_1_1nbnxn__cj__packed__t__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RepeatingOptionSectionHandle__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSectionHandle__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RepeatingOptionSectionHandle__coll__graph.svg -> ../html-full/classgmx_1_1RepeatingOptionSectionHandle__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1H5md.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1H5md.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1H5md.xhtml -> ../html-full/classgmx_1_1H5md.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_14.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_14.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_14.png -> ../html-full/form_14.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioptionsbehavior_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ioptionsbehavior_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioptionsbehavior_8h.xhtml -> ../html-lib/ioptionsbehavior_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_7_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_7_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_7_dark.png -> ../html-full/form_7_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IProgramContext-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IProgramContext-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IProgramContext-members.xhtml -> ../html-full/classgmx_1_1IProgramContext-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ModularSimulatorError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ModularSimulatorError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ModularSimulatorError__coll__graph.svg -> ../html-full/classgmx_1_1ModularSimulatorError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_6dbdbb1d21ecddcc048cc00cefbd3a78.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_6dbdbb1d21ecddcc048cc00cefbd3a78.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_6dbdbb1d21ecddcc048cc00cefbd3a78.xhtml -> ../html-full/dir_6dbdbb1d21ecddcc048cc00cefbd3a78.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_129.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_520.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_129.svg -> ../html-full/inherit_graph_520.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisNeighborhoodSearch-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisNeighborhoodSearch-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisNeighborhoodSearch-members.xhtml -> ../html-full/classgmx_1_1AnalysisNeighborhoodSearch-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_9_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_9_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_9_dark.png -> ../html-full/form_9_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TrajectoryAnalysisCommandLineRunner-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TrajectoryAnalysisCommandLineRunner-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TrajectoryAnalysisCommandLineRunner-members.xhtml -> ../html-full/classgmx_1_1TrajectoryAnalysisCommandLineRunner-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000159_000070.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000160_000071.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000159_000070.xhtml -> ../html-lib/dir_000160_000071.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OptionSectionHandle__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionSectionHandle__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OptionSectionHandle__inherit__graph.svg -> ../html-full/classgmx_1_1OptionSectionHandle__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ToleranceError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ToleranceError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ToleranceError__inherit__graph.svg -> ../html-full/classgmx_1_1ToleranceError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000145_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000146_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000145_000002.xhtml -> ../html-lib/dir_000146_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1NbnxmPairlistCpuWork.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1NbnxmPairlistCpuWork.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1NbnxmPairlistCpuWork.xhtml -> ../html-lib/structgmx_1_1NbnxmPairlistCpuWork.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000119_000083.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000120_000084.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000119_000083.xhtml -> ../html-lib/dir_000120_000084.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_0_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_0_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_0_dark.png -> ../html-full/form_0_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000006_000092.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000006_000093.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000006_000092.xhtml -> ../html-lib/dir_000006_000093.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_236.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1097.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_236.svg -> ../html-full/inherit_graph_1097.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1NbnxmPairlistCpuWork__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1NbnxmPairlistCpuWork__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1NbnxmPairlistCpuWork__coll__graph.svg -> ../html-full/structgmx_1_1NbnxmPairlistCpuWork__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64__coll__graph.svg -> ../html-full/classgmx_1_1ThreeFry2x64__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1PlanSetupData.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1PlanSetupData.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1PlanSetupData.xhtml -> ../html-lib/structgmx_1_1PlanSetupData.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1NbnxmPairlistCpuWork_1_1IClusterData.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1NbnxmPairlistCpuWork_1_1IClusterData.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1NbnxmPairlistCpuWork_1_1IClusterData.xhtml -> ../html-lib/structgmx_1_1NbnxmPairlistCpuWork_1_1IClusterData.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RangeError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RangeError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RangeError__inherit__graph.svg -> ../html-full/classgmx_1_1RangeError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000024_000007.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000024_000007.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000024_000007.xhtml -> ../html-full/dir_000024_000007.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_86.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_299.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_86.svg -> ../html-full/inherit_graph_299.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/utility_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/utility_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/utility_8h__incl.svg -> ../html-full/utility_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000166_000092.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000167_000093.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000166_000092.xhtml -> ../html-lib/dir_000167_000093.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractPlotModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractPlotModule__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractPlotModule__inherit__graph.svg -> ../html-full/classgmx_1_1AbstractPlotModule__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataPlotSettings-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataPlotSettings-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataPlotSettings-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataPlotSettings-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dot_inline_dotgraph_1.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dot_inline_dotgraph_3.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dot_inline_dotgraph_1.svg -> ../html-full/dot_inline_dotgraph_3.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/abstractsection_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/abstractsection_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/abstractsection_8h__incl.svg -> ../html-full/abstractsection_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__ilist-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__ilist-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__ilist-members.xhtml -> ../html-full/structt__ilist-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FlagsTemplate-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FlagsTemplate-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FlagsTemplate-members.xhtml -> ../html-full/classgmx_1_1FlagsTemplate-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000083_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000084_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000083_000002.xhtml -> ../html-lib/dir_000084_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__oriresdata__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__oriresdata__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__oriresdata__coll__graph.svg -> ../html-full/structt__oriresdata__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UniformIntDistribution.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UniformIntDistribution.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UniformIntDistribution.xhtml -> ../html-full/classgmx_1_1UniformIntDistribution.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RocfftInitializer.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RocfftInitializer.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RocfftInitializer.xhtml -> ../html-lib/classgmx_1_1RocfftInitializer.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/requirements_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/requirements_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/requirements_8h.xhtml -> ../html-lib/requirements_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_173.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_440.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_173.svg -> ../html-lib/inherit_graph_440.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000006_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000006_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000006_000002.xhtml -> ../html-lib/dir_000006_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1StaticLog2.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1StaticLog2.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1StaticLog2.xhtml -> ../html-full/structgmx_1_1StaticLog2.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_95717a81c2d2f4488fb73b9bd8027da2.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_95717a81c2d2f4488fb73b9bd8027da2.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_95717a81c2d2f4488fb73b9bd8027da2.xhtml -> ../html-lib/dir_95717a81c2d2f4488fb73b9bd8027da2.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_99.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_385.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_99.svg -> ../html-full/inherit_graph_385.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000096_000081.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000097_000082.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000096_000081.xhtml -> ../html-full/dir_000097_000082.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nav_fd.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nav_fd.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nav_fd.png -> ../html-full/nav_fd.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TimeUnitBehavior__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitBehavior__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TimeUnitBehavior__coll__graph.svg -> ../html-full/classgmx_1_1TimeUnitBehavior__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/filenameoption_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/filenameoption_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/filenameoption_8h__incl.svg -> ../html-full/filenameoption_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_j.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_func_j.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_j.xhtml -> ../html-full/namespacemembers_func_j.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_155.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_654.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_155.svg -> ../html-full/inherit_graph_654.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1EnergyFunctionProperties.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1EnergyFunctionProperties.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1EnergyFunctionProperties.xhtml -> ../html-lib/structgmx_1_1EnergyFunctionProperties.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_153.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_652.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_153.svg -> ../html-full/inherit_graph_652.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_146.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_610.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_146.svg -> ../html-full/inherit_graph_610.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_v.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_func_v.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_v.xhtml -> ../html-lib/namespacemembers_func_v.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/sync_off.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/sync_off.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/sync_off.png -> ../html-full/sync_off.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/gammadistribution_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gammadistribution_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/gammadistribution_8h.xhtml -> ../html-lib/gammadistribution_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DomainCommBackward.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DomainCommBackward.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DomainCommBackward.xhtml -> ../html-lib/classgmx_1_1DomainCommBackward.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AndersenTemperatureCoupling__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AndersenTemperatureCoupling__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AndersenTemperatureCoupling__inherit__graph.svg -> classgmx_1_1AndersenTemperatureCoupling__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1RootHelpTopic__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1RootHelpTopic__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1RootHelpTopic__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1RootHelpTopic__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOption__inherit__graph.svg -> classgmx_1_1StringOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplHipVkFft__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplHipVkFft__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplHipVkFft__inherit__graph.svg -> classgmx_1_1Gpu3dFft_1_1ImplHipVkFft__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BooleanOptionStorage__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BooleanOptionStorage__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BooleanOptionStorage__inherit__graph.svg -> classgmx_1_1BooleanOptionStorage__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionSection__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionSection__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionSection__inherit__graph.svg -> classgmx_1_1OptionSection__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NNPotForceProvider__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NNPotForceProvider__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NNPotForceProvider__inherit__graph.svg -> classgmx_1_1NNPotForceProvider__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DoubleOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DoubleOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DoubleOptionInfo__inherit__graph.svg -> classgmx_1_1DoubleOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ColvarsOptions__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ColvarsOptions__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ColvarsOptions__inherit__graph.svg -> classgmx_1_1ColvarsOptions__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SaxsDebye__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SaxsDebye__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SaxsDebye__inherit__graph.svg -> classgmx_1_1SaxsDebye__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplSyclBbfft__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplSyclBbfft__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplSyclBbfft__inherit__graph.svg -> classgmx_1_1Gpu3dFft_1_1ImplSyclBbfft__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetAtomsTest__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetAtomsTest__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetAtomsTest__inherit__graph.svg -> classgmx_1_1test_1_1SetAtomsTest__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02dssp_8cpp_03_1_1DsspModuleTest__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02dssp_8cpp_03_1_1DsspModuleTest__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02dssp_8cpp_03_1_1DsspModuleTest__inherit__graph.svg -> classgmx_1_1test_1_1anonymous__namespace_02dssp_8cpp_03_1_1DsspModuleTest__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextOutputFile__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextOutputFile__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextOutputFile__inherit__graph.svg -> classgmx_1_1TextOutputFile__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FloatOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FloatOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FloatOptionInfo__inherit__graph.svg -> classgmx_1_1FloatOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MttkElement__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MttkElement__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MttkElement__inherit__graph.svg -> classgmx_1_1MttkElement__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationAlgorithmSetupError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationAlgorithmSetupError__inherit__graph.svg -> classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOutputStream__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOutputStream__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOutputStream__inherit__graph.svg -> classgmx_1_1StringOutputStream__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02colvarsMDModule__stub_8cpp_03_1_1ColvarsMDModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02colvarsMDModule__stub_8cpp_03_1_1ColvarsMDModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02colvarsMDModule__stub_8cpp_03_1_1ColvarsMDModule__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02colvarsMDModule__stub_8cpp_03_1_1ColvarsMDModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classanonymous__namespace_02legacymodules_8cpp_03_1_1ObsoleteToolModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classanonymous__namespace_02legacymodules_8cpp_03_1_1ObsoleteToolModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classanonymous__namespace_02legacymodules_8cpp_03_1_1ObsoleteToolModule__inherit__graph.svg -> classanonymous__namespace_02legacymodules_8cpp_03_1_1ObsoleteToolModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SwapCoordinates__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SwapCoordinates__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SwapCoordinates__inherit__graph.svg -> classgmx_1_1SwapCoordinates__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionValueStoreNull__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionValueStoreNull__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionValueStoreNull__inherit__graph.svg -> classgmx_1_1OptionValueStoreNull__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1QMMMOptions__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1QMMMOptions__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1QMMMOptions__inherit__graph.svg -> classgmx_1_1QMMMOptions__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplHipRocfft__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplHipRocfft__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplHipRocfft__inherit__graph.svg -> classgmx_1_1Gpu3dFft_1_1ImplHipRocfft__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOption__inherit__graph.svg -> classgmx_1_1SelectionOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ElementNotFoundError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ElementNotFoundError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ElementNotFoundError__inherit__graph.svg -> classgmx_1_1ElementNotFoundError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02abstractoptionstorage_8cpp_03_1_1MockOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02abstractoptionstorage_8cpp_03_1_1MockOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02abstractoptionstorage_8cpp_03_1_1MockOption__inherit__graph.svg -> classgmx_1_1test_1_1anonymous__namespace_02abstractoptionstorage_8cpp_03_1_1MockOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplSyclVkfft__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplSyclVkfft__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplSyclVkfft__inherit__graph.svg -> classgmx_1_1Gpu3dFft_1_1ImplSyclVkfft__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TrajectoryElement__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TrajectoryElement__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TrajectoryElement__inherit__graph.svg -> classgmx_1_1TrajectoryElement__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimpleHelpTopic__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimpleHelpTopic__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimpleHelpTopic__inherit__graph.svg -> classgmx_1_1SimpleHelpTopic__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplSyclMkl__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplSyclMkl__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplSyclMkl__inherit__graph.svg -> classgmx_1_1Gpu3dFft_1_1ImplSyclMkl__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1NoContentsMatch__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1NoContentsMatch__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1NoContentsMatch__inherit__graph.svg -> classgmx_1_1test_1_1NoContentsMatch__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OutputSelector__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OutputSelector__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OutputSelector__inherit__graph.svg -> classgmx_1_1OutputSelector__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02abstractoptionstorage_8cpp_03_1_1MockOptionStorage__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02abstractoptionstorage_8cpp_03_1_1MockOptionStorage__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02abstractoptionstorage_8cpp_03_1_1MockOptionStorage__inherit__graph.svg -> classgmx_1_1test_1_1anonymous__namespace_02abstractoptionstorage_8cpp_03_1_1MockOptionStorage__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumOptionInfo__inherit__graph.svg -> classgmx_1_1EnumOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02helpwritercontext_8cpp_03_1_1WrapperToVector__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02helpwritercontext_8cpp_03_1_1WrapperToVector__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02helpwritercontext_8cpp_03_1_1WrapperToVector__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02helpwritercontext_8cpp_03_1_1WrapperToVector__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02timeunitmanager_8cpp_03_1_1TimeOptionScaler__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02timeunitmanager_8cpp_03_1_1TimeOptionScaler__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02timeunitmanager_8cpp_03_1_1TimeOptionScaler__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02timeunitmanager_8cpp_03_1_1TimeOptionScaler__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02sasa_8cpp_03_1_1Sasa__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02sasa_8cpp_03_1_1Sasa__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02sasa_8cpp_03_1_1Sasa__inherit__graph.svg -> classgmx_1_1analysismodules_1_1anonymous__namespace_02sasa_8cpp_03_1_1Sasa__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetVelocities__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetVelocities__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetVelocities__inherit__graph.svg -> classgmx_1_1SetVelocities__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02scattering_8cpp_03_1_1ScatteringModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02scattering_8cpp_03_1_1ScatteringModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02scattering_8cpp_03_1_1ScatteringModule__inherit__graph.svg -> classgmx_1_1test_1_1anonymous__namespace_02scattering_8cpp_03_1_1ScatteringModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MttkBoxScaling__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MttkBoxScaling__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MttkBoxScaling__inherit__graph.svg -> classgmx_1_1MttkBoxScaling__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionInfo__inherit__graph.svg -> classgmx_1_1SelectionOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CompositeSimulatorElement__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CompositeSimulatorElement__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CompositeSimulatorElement__inherit__graph.svg -> classgmx_1_1CompositeSimulatorElement__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TextFileMatch__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TextFileMatch__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TextFileMatch__inherit__graph.svg -> classgmx_1_1test_1_1TextFileMatch__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02densityfitting_8cpp_03_1_1DensityFitting__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02densityfitting_8cpp_03_1_1DensityFitting__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02densityfitting_8cpp_03_1_1DensityFitting__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02densityfitting_8cpp_03_1_1DensityFitting__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MttkData__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MttkData__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MttkData__inherit__graph.svg -> classgmx_1_1MttkData__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__program_01_4__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__program_01_4__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__program_01_4__inherit__graph.svg -> structgmx_1_1OpenClTraits_3_01cl__program_01_4__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02freevolume_8cpp_03_1_1FreeVolume__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02freevolume_8cpp_03_1_1FreeVolume__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02freevolume_8cpp_03_1_1FreeVolume__inherit__graph.svg -> classgmx_1_1analysismodules_1_1anonymous__namespace_02freevolume_8cpp_03_1_1FreeVolume__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpwriter_8cpp_03_1_1OptionsFilter__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpwriter_8cpp_03_1_1OptionsFilter__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpwriter_8cpp_03_1_1OptionsFilter__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02cmdlinehelpwriter_8cpp_03_1_1OptionsFilter__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02electricfield_8cpp_03_1_1ElectricField__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02electricfield_8cpp_03_1_1ElectricField__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02electricfield_8cpp_03_1_1ElectricField__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02electricfield_8cpp_03_1_1ElectricField__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FreeEnergyPerturbationData_1_1Element__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FreeEnergyPerturbationData_1_1Element__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FreeEnergyPerturbationData_1_1Element__inherit__graph.svg -> classgmx_1_1FreeEnergyPerturbationData_1_1Element__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionBehavior__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionBehavior__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionBehavior__inherit__graph.svg -> classgmx_1_1SelectionOptionBehavior__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataDisplacementModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataDisplacementModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataDisplacementModule__inherit__graph.svg -> classgmx_1_1AnalysisDataDisplacementModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02plumedMDModule_8cpp_03_1_1PlumedMDModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02plumedMDModule_8cpp_03_1_1PlumedMDModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02plumedMDModule_8cpp_03_1_1PlumedMDModule__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02plumedMDModule_8cpp_03_1_1PlumedMDModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02pmesolvetest_8cpp_03_1_1SolveTestBody__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02pmesolvetest_8cpp_03_1_1SolveTestBody__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02pmesolvetest_8cpp_03_1_1SolveTestBody__inherit__graph.svg -> classgmx_1_1test_1_1anonymous__namespace_02pmesolvetest_8cpp_03_1_1SolveTestBody__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DensityFittingOptions__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DensityFittingOptions__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DensityFittingOptions__inherit__graph.svg -> classgmx_1_1DensityFittingOptions__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FirstOrderPressureCoupling__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FirstOrderPressureCoupling__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FirstOrderPressureCoupling__inherit__graph.svg -> classgmx_1_1FirstOrderPressureCoupling__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02nnpot_8cpp_03_1_1NNPotMDModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02nnpot_8cpp_03_1_1NNPotMDModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02nnpot_8cpp_03_1_1NNPotMDModule__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02nnpot_8cpp_03_1_1NNPotMDModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02extract__cluster_8cpp_03_1_1ExtractClusterModuleTest__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02extract__cluster_8cpp_03_1_1ExtractClusterModuleTest__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02extract__cluster_8cpp_03_1_1ExtractClusterModuleTest__inherit__graph.svg -> classgmx_1_1test_1_1anonymous__namespace_02extract__cluster_8cpp_03_1_1ExtractClusterModuleTest__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1NoTextMatch__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1NoTextMatch__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1NoTextMatch__inherit__graph.svg -> classgmx_1_1test_1_1NoTextMatch__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02qmmm_8cpp_03_1_1QMMM__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02qmmm_8cpp_03_1_1QMMM__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02qmmm_8cpp_03_1_1QMMM__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02qmmm_8cpp_03_1_1QMMM__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02fileredirector_8cpp_03_1_1DefaultOutputRedirector__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02fileredirector_8cpp_03_1_1DefaultOutputRedirector__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02fileredirector_8cpp_03_1_1DefaultOutputRedirector__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02fileredirector_8cpp_03_1_1DefaultOutputRedirector__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOptionInfo__inherit__graph.svg -> classgmx_1_1StringOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ParallelConsistencyError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ParallelConsistencyError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ParallelConsistencyError__inherit__graph.svg -> classgmx_1_1ParallelConsistencyError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02exceptions_8cpp_03_1_1MessageWriterFileNoThrow__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02exceptions_8cpp_03_1_1MessageWriterFileNoThrow__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02exceptions_8cpp_03_1_1MessageWriterFileNoThrow__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02exceptions_8cpp_03_1_1MessageWriterFileNoThrow__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataProxy__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataProxy__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataProxy__inherit__graph.svg -> classgmx_1_1AnalysisDataProxy__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOptionStorage__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOptionStorage__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOptionStorage__inherit__graph.svg -> classgmx_1_1IntegerOptionStorage__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplCuFftMp__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplCuFftMp__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplCuFftMp__inherit__graph.svg -> classgmx_1_1Gpu3dFft_1_1ImplCuFftMp__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02colvarsMDModule_8cpp_03_1_1ColvarsMDModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02colvarsMDModule_8cpp_03_1_1ColvarsMDModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02colvarsMDModule_8cpp_03_1_1ColvarsMDModule__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02colvarsMDModule_8cpp_03_1_1ColvarsMDModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionTemplate__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionTemplate__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionTemplate__inherit__graph.svg -> classgmx_1_1OptionTemplate__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02fileredirector_8cpp_03_1_1DefaultInputRedirector__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02fileredirector_8cpp_03_1_1DefaultInputRedirector__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02fileredirector_8cpp_03_1_1DefaultInputRedirector__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02fileredirector_8cpp_03_1_1DefaultInputRedirector__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSection__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSection__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSection__inherit__graph.svg -> classgmx_1_1RepeatingOptionSection__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02exceptions_8cpp_03_1_1MessageWriterTextWriter__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02exceptions_8cpp_03_1_1MessageWriterTextWriter__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02exceptions_8cpp_03_1_1MessageWriterTextWriter__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02exceptions_8cpp_03_1_1MessageWriterTextWriter__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestFileOutputRedirector__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestFileOutputRedirector__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestFileOutputRedirector__inherit__graph.svg -> classgmx_1_1test_1_1TestFileOutputRedirector__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlineprogramcontext_8cpp_03_1_1DefaultExecutableEnvironment__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlineprogramcontext_8cpp_03_1_1DefaultExecutableEnvironment__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlineprogramcontext_8cpp_03_1_1DefaultExecutableEnvironment__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02cmdlineprogramcontext_8cpp_03_1_1DefaultExecutableEnvironment__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__command__queue_01_4__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__command__queue_01_4__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__command__queue_01_4__inherit__graph.svg -> structgmx_1_1OpenClTraits_3_01cl__command__queue_01_4__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TrajectorySignaller__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TrajectorySignaller__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TrajectorySignaller__inherit__graph.svg -> classgmx_1_1TrajectorySignaller__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetStartTime__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetStartTime__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetStartTime__inherit__graph.svg -> classgmx_1_1SetStartTime__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1HelpExportReStructuredText__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1HelpExportReStructuredText__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1HelpExportReStructuredText__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1HelpExportReStructuredText__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSectionHandle__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSectionHandle__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSectionHandle__inherit__graph.svg -> classgmx_1_1RepeatingOptionSectionHandle__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LegacyEnumOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LegacyEnumOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LegacyEnumOption__inherit__graph.svg -> classgmx_1_1LegacyEnumOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplSycl__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplSycl__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplSycl__inherit__graph.svg -> classgmx_1_1Gpu3dFft_1_1ImplSycl__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ExceptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ExceptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ExceptionInfo__inherit__graph.svg -> classgmx_1_1ExceptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileIOError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileIOError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileIOError__inherit__graph.svg -> classgmx_1_1FileIOError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataWeightedHistogramModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataWeightedHistogramModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataWeightedHistogramModule__inherit__graph.svg -> classgmx_1_1AnalysisDataWeightedHistogramModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataVectorPlotModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataVectorPlotModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataVectorPlotModule__inherit__graph.svg -> classgmx_1_1AnalysisDataVectorPlotModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataBinAverageModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataBinAverageModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataBinAverageModule__inherit__graph.svg -> classgmx_1_1AnalysisDataBinAverageModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionFileOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionFileOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionFileOptionInfo__inherit__graph.svg -> classgmx_1_1SelectionFileOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataSimpleHistogramModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataSimpleHistogramModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataSimpleHistogramModule__inherit__graph.svg -> classgmx_1_1AnalysisDataSimpleHistogramModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DensityFittingOutputProvider__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DensityFittingOutputProvider__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DensityFittingOutputProvider__inherit__graph.svg -> classgmx_1_1DensityFittingOutputProvider__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02selhelp_8cpp_03_1_1KeywordsHelpTopic__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02selhelp_8cpp_03_1_1KeywordsHelpTopic__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02selhelp_8cpp_03_1_1KeywordsHelpTopic__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02selhelp_8cpp_03_1_1KeywordsHelpTopic__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionStorageTemplateSimple__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionStorageTemplateSimple__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionStorageTemplateSimple__inherit__graph.svg -> classgmx_1_1OptionStorageTemplateSimple__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceElement__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceElement__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceElement__inherit__graph.svg -> classgmx_1_1ForceElement__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__context_01_4__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__context_01_4__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__context_01_4__inherit__graph.svg -> structgmx_1_1OpenClTraits_3_01cl__context_01_4__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestFileInputRedirector__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestFileInputRedirector__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestFileInputRedirector__inherit__graph.svg -> classgmx_1_1test_1_1TestFileInputRedirector__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestException__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestException__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestException__inherit__graph.svg -> classgmx_1_1test_1_1TestException__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionStorage__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionStorage__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionStorage__inherit__graph.svg -> classgmx_1_1FileNameOptionStorage__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetAtoms__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetAtoms__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetAtoms__inherit__graph.svg -> classgmx_1_1SetAtoms__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ProcessFrameConversion__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ProcessFrameConversion__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ProcessFrameConversion__inherit__graph.svg -> classgmx_1_1ProcessFrameConversion__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ExpandedEnsembleElement__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ExpandedEnsembleElement__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ExpandedEnsembleElement__inherit__graph.svg -> classgmx_1_1ExpandedEnsembleElement__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NoseHooverChainsData__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NoseHooverChainsData__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NoseHooverChainsData__inherit__graph.svg -> classgmx_1_1NoseHooverChainsData__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02rdf_8cpp_03_1_1RdfModuleData__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02rdf_8cpp_03_1_1RdfModuleData__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02rdf_8cpp_03_1_1RdfModuleData__inherit__graph.svg -> classgmx_1_1analysismodules_1_1anonymous__namespace_02rdf_8cpp_03_1_1RdfModuleData__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TorchModel__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TorchModel__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TorchModel__inherit__graph.svg -> classgmx_1_1TorchModel__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DensityFittingForceProvider__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DensityFittingForceProvider__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DensityFittingForceProvider__inherit__graph.svg -> classgmx_1_1DensityFittingForceProvider__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplSyclRocfft__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplSyclRocfft__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplSyclRocfft__inherit__graph.svg -> classgmx_1_1Gpu3dFft_1_1ImplSyclRocfft__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TopologyHolder__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TopologyHolder__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TopologyHolder__inherit__graph.svg -> classgmx_1_1TopologyHolder__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CommandLineProgramContext__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CommandLineProgramContext__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CommandLineProgramContext__inherit__graph.svg -> classgmx_1_1CommandLineProgramContext__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64Fast__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64Fast__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64Fast__inherit__graph.svg -> classgmx_1_1ThreeFry2x64Fast__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpwriter_8cpp_03_1_1OptionsListFormatter__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpwriter_8cpp_03_1_1OptionsListFormatter__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpwriter_8cpp_03_1_1OptionsListFormatter__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02cmdlinehelpwriter_8cpp_03_1_1OptionsListFormatter__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1Constraints_1_1CreationHelper__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1Constraints_1_1CreationHelper__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1Constraints_1_1CreationHelper__inherit__graph.svg -> structgmx_1_1Constraints_1_1CreationHelper__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1Msd__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1Msd__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1Msd__inherit__graph.svg -> classgmx_1_1analysismodules_1_1Msd__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02analysismodule_8cpp_03_1_1TrajectoryAnalysisModuleDataBasic__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02analysismodule_8cpp_03_1_1TrajectoryAnalysisModuleDataBasic__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02analysismodule_8cpp_03_1_1TrajectoryAnalysisModuleDataBasic__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02analysismodule_8cpp_03_1_1TrajectoryAnalysisModuleDataBasic__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1test_1_1HostAllocatorTest__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1test_1_1HostAllocatorTest__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1test_1_1HostAllocatorTest__inherit__graph.svg -> structgmx_1_1test_1_1HostAllocatorTest__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StandardInputStream__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StandardInputStream__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StandardInputStream__inherit__graph.svg -> classgmx_1_1StandardInputStream__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TrajectoryAnalysisModuleTestFixture__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TrajectoryAnalysisModuleTestFixture__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TrajectoryAnalysisModuleTestFixture__inherit__graph.svg -> classgmx_1_1test_1_1TrajectoryAnalysisModuleTestFixture__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplCuFft__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplCuFft__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplCuFft__inherit__graph.svg -> classgmx_1_1Gpu3dFft_1_1ImplCuFft__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SansDebye__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SansDebye__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SansDebye__inherit__graph.svg -> classgmx_1_1SansDebye__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CompositeHelpTopic__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CompositeHelpTopic__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CompositeHelpTopic__inherit__graph.svg -> classgmx_1_1CompositeHelpTopic__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionsTypeVisitor__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionsTypeVisitor__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionsTypeVisitor__inherit__graph.svg -> classgmx_1_1OptionsTypeVisitor__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Options__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Options__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Options__inherit__graph.svg -> classgmx_1_1Options__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetBothTimeTest__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetBothTimeTest__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetBothTimeTest__inherit__graph.svg -> classgmx_1_1test_1_1SetBothTimeTest__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ConstraintsElement__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ConstraintsElement__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ConstraintsElement__inherit__graph.svg -> classgmx_1_1ConstraintsElement__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CheckpointHelper__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CheckpointHelper__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CheckpointHelper__inherit__graph.svg -> classgmx_1_1CheckpointHelper__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataLifetimeModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataLifetimeModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataLifetimeModule__inherit__graph.svg -> classgmx_1_1AnalysisDataLifetimeModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02exceptions_8cpp_03_1_1MessageWriterString__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02exceptions_8cpp_03_1_1MessageWriterString__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02exceptions_8cpp_03_1_1MessageWriterString__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02exceptions_8cpp_03_1_1MessageWriterString__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitBehavior__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitBehavior__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitBehavior__inherit__graph.svg -> classgmx_1_1TimeUnitBehavior__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1MockModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1MockModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1MockModule__inherit__graph.svg -> classgmx_1_1test_1_1MockModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RestraintForceProvider__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RestraintForceProvider__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RestraintForceProvider__inherit__graph.svg -> classgmx_1_1RestraintForceProvider__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__kernel_01_4__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__kernel_01_4__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__kernel_01_4__inherit__graph.svg -> structgmx_1_1OpenClTraits_3_01cl__kernel_01_4__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationInstabilityError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationInstabilityError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationInstabilityError__inherit__graph.svg -> classgmx_1_1SimulationInstabilityError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02programcontext_8cpp_03_1_1DefaultProgramContext__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02programcontext_8cpp_03_1_1DefaultProgramContext__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02programcontext_8cpp_03_1_1DefaultProgramContext__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02programcontext_8cpp_03_1_1DefaultProgramContext__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionManager__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionManager__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionManager__inherit__graph.svg -> classgmx_1_1SelectionOptionManager__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02histogram_8cpp_03_1_1MockAverageHistogram__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02histogram_8cpp_03_1_1MockAverageHistogram__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02histogram_8cpp_03_1_1MockAverageHistogram__inherit__graph.svg -> classgmx_1_1test_1_1anonymous__namespace_02histogram_8cpp_03_1_1MockAverageHistogram__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1VRescaleTemperatureCoupling__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1VRescaleTemperatureCoupling__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1VRescaleTemperatureCoupling__inherit__graph.svg -> classgmx_1_1VRescaleTemperatureCoupling__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02pairdist_8cpp_03_1_1PairDistanceModuleData__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02pairdist_8cpp_03_1_1PairDistanceModuleData__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02pairdist_8cpp_03_1_1PairDistanceModuleData__inherit__graph.svg -> classgmx_1_1analysismodules_1_1anonymous__namespace_02pairdist_8cpp_03_1_1PairDistanceModuleData__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1ModuleHelpTopic__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1ModuleHelpTopic__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1ModuleHelpTopic__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1ModuleHelpTopic__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64Option__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64Option__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64Option__inherit__graph.svg -> classgmx_1_1Int64Option__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InvalidInputError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InvalidInputError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InvalidInputError__inherit__graph.svg -> classgmx_1_1InvalidInputError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1HbondModuleTest__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1HbondModuleTest__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1HbondModuleTest__inherit__graph.svg -> classgmx_1_1test_1_1HbondModuleTest__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOption__inherit__graph.svg -> classgmx_1_1FileNameOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpwriter_8cpp_03_1_1SynopsisFormatter__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpwriter_8cpp_03_1_1SynopsisFormatter__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpwriter_8cpp_03_1_1SynopsisFormatter__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02cmdlinehelpwriter_8cpp_03_1_1SynopsisFormatter__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataFrameAverageModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataFrameAverageModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataFrameAverageModule__inherit__graph.svg -> classgmx_1_1AnalysisDataFrameAverageModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NoseHooverChainsElement__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NoseHooverChainsElement__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NoseHooverChainsElement__inherit__graph.svg -> classgmx_1_1NoseHooverChainsElement__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOptionInfo__inherit__graph.svg -> classgmx_1_1IntegerOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02msd_8cpp_03_1_1MsdMatcher__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02msd_8cpp_03_1_1MsdMatcher__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02msd_8cpp_03_1_1MsdMatcher__inherit__graph.svg -> classgmx_1_1test_1_1anonymous__namespace_02msd_8cpp_03_1_1MsdMatcher__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetForces__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetForces__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetForces__inherit__graph.svg -> classgmx_1_1SetForces__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classAnalysisTemplate__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classAnalysisTemplate__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classAnalysisTemplate__inherit__graph.svg -> classAnalysisTemplate__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NNPotTopologyPreprocessor__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NNPotTopologyPreprocessor__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NNPotTopologyPreprocessor__inherit__graph.svg -> classgmx_1_1NNPotTopologyPreprocessor__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringInputStream__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringInputStream__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringInputStream__inherit__graph.svg -> classgmx_1_1StringInputStream__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplOclVkfft__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplOclVkfft__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplOclVkfft__inherit__graph.svg -> classgmx_1_1Gpu3dFft_1_1ImplOclVkfft__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetStartTimeTest__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetStartTimeTest__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetStartTimeTest__inherit__graph.svg -> classgmx_1_1test_1_1SetStartTimeTest__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DoubleOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DoubleOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DoubleOption__inherit__graph.svg -> classgmx_1_1DoubleOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BooleanOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BooleanOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BooleanOptionInfo__inherit__graph.svg -> classgmx_1_1BooleanOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyData_1_1Element__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyData_1_1Element__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyData_1_1Element__inherit__graph.svg -> classgmx_1_1EnergyData_1_1Element__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetPrecision__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetPrecision__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetPrecision__inherit__graph.svg -> classgmx_1_1SetPrecision__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64OptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64OptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64OptionInfo__inherit__graph.svg -> classgmx_1_1Int64OptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PullElement__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PullElement__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PullElement__inherit__graph.svg -> classgmx_1_1PullElement__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ParrinelloRahmanBarostat__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ParrinelloRahmanBarostat__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ParrinelloRahmanBarostat__inherit__graph.svg -> classgmx_1_1ParrinelloRahmanBarostat__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02qmmm_8cpp_03_1_1QMMMOutputProvider__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02qmmm_8cpp_03_1_1QMMMOutputProvider__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02qmmm_8cpp_03_1_1QMMMOutputProvider__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02qmmm_8cpp_03_1_1QMMMOutputProvider__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InconsistentInputError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InconsistentInputError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InconsistentInputError__inherit__graph.svg -> classgmx_1_1InconsistentInputError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NeighborSearchSignaller__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NeighborSearchSignaller__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NeighborSearchSignaller__inherit__graph.svg -> classgmx_1_1NeighborSearchSignaller__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileIOXdrSerializer__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileIOXdrSerializer__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileIOXdrSerializer__inherit__graph.svg -> classgmx_1_1FileIOXdrSerializer__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CheckpointError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CheckpointError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CheckpointError__inherit__graph.svg -> classgmx_1_1CheckpointError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NoseHooverTemperatureCoupling__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NoseHooverTemperatureCoupling__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NoseHooverTemperatureCoupling__inherit__graph.svg -> classgmx_1_1NoseHooverTemperatureCoupling__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionsModifyingTypeVisitor__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionsModifyingTypeVisitor__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionsModifyingTypeVisitor__inherit__graph.svg -> classgmx_1_1OptionsModifyingTypeVisitor__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PmeLoadBalanceHelper__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PmeLoadBalanceHelper__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PmeLoadBalanceHelper__inherit__graph.svg -> classgmx_1_1PmeLoadBalanceHelper__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ExactTextMatch__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ExactTextMatch__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ExactTextMatch__inherit__graph.svg -> classgmx_1_1test_1_1ExactTextMatch__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1HelpExportCompletion__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1HelpExportCompletion__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1HelpExportCompletion__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1HelpExportCompletion__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError__inherit__graph.svg -> classgmx_1_1MissingElementConnectionError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetTimeStep__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetTimeStep__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetTimeStep__inherit__graph.svg -> classgmx_1_1SetTimeStep__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ConfMatch__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ConfMatch__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ConfMatch__inherit__graph.svg -> classgmx_1_1test_1_1ConfMatch__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1internal_1_1BasicAverageHistogramModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1internal_1_1BasicAverageHistogramModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1internal_1_1BasicAverageHistogramModule__inherit__graph.svg -> classgmx_1_1internal_1_1BasicAverageHistogramModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02select_8cpp_03_1_1IndexFileWriterModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02select_8cpp_03_1_1IndexFileWriterModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02select_8cpp_03_1_1IndexFileWriterModule__inherit__graph.svg -> classgmx_1_1analysismodules_1_1anonymous__namespace_02select_8cpp_03_1_1IndexFileWriterModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DomDecHelper__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DomDecHelper__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DomDecHelper__inherit__graph.svg -> classgmx_1_1DomDecHelper__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataAverageModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataAverageModule__inherit__graph.svg -> classgmx_1_1AnalysisDataAverageModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1XvgMatch__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1XvgMatch__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1XvgMatch__inherit__graph.svg -> classgmx_1_1test_1_1XvgMatch__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LastStepSignaller__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LastStepSignaller__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LastStepSignaller__inherit__graph.svg -> classgmx_1_1LastStepSignaller__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetBox__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetBox__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetBox__inherit__graph.svg -> classgmx_1_1SetBox__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02rdf_8cpp_03_1_1Rdf__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02rdf_8cpp_03_1_1Rdf__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02rdf_8cpp_03_1_1Rdf__inherit__graph.svg -> classgmx_1_1analysismodules_1_1anonymous__namespace_02rdf_8cpp_03_1_1Rdf__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02sasa_8cpp_03_1_1SasaModuleData__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02sasa_8cpp_03_1_1SasaModuleData__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02sasa_8cpp_03_1_1SasaModuleData__inherit__graph.svg -> classgmx_1_1analysismodules_1_1anonymous__namespace_02sasa_8cpp_03_1_1SasaModuleData__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1FilteringExactTextMatch__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1FilteringExactTextMatch__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1FilteringExactTextMatch__inherit__graph.svg -> classgmx_1_1test_1_1FilteringExactTextMatch__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02histogram_8cpp_03_1_1StaticAverageHistogram__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02histogram_8cpp_03_1_1StaticAverageHistogram__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02histogram_8cpp_03_1_1StaticAverageHistogram__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02histogram_8cpp_03_1_1StaticAverageHistogram__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NotImplementedError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NotImplementedError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NotImplementedError__inherit__graph.svg -> classgmx_1_1NotImplementedError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BooleanOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BooleanOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BooleanOption__inherit__graph.svg -> classgmx_1_1BooleanOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextInputFile__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextInputFile__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextInputFile__inherit__graph.svg -> classgmx_1_1TextInputFile__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InteractiveMolecularDynamics__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InteractiveMolecularDynamics__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InteractiveMolecularDynamics__inherit__graph.svg -> classgmx_1_1InteractiveMolecularDynamics__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1test_1_1HostAllocatorTestNoMemCopyable__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1test_1_1HostAllocatorTestNoMemCopyable__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1test_1_1HostAllocatorTestNoMemCopyable__inherit__graph.svg -> structgmx_1_1test_1_1HostAllocatorTestNoMemCopyable__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergySignaller__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergySignaller__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergySignaller__inherit__graph.svg -> classgmx_1_1EnergySignaller__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionManager__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionManager__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionManager__inherit__graph.svg -> classgmx_1_1FileNameOptionManager__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1VelocityScalingTemperatureCoupling__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1VelocityScalingTemperatureCoupling__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1VelocityScalingTemperatureCoupling__inherit__graph.svg -> classgmx_1_1VelocityScalingTemperatureCoupling__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FloatOptionStorage__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FloatOptionStorage__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FloatOptionStorage__inherit__graph.svg -> classgmx_1_1FloatOptionStorage__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinemodulemanager_8cpp_03_1_1CMainCommandLineModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinemodulemanager_8cpp_03_1_1CMainCommandLineModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinemodulemanager_8cpp_03_1_1CMainCommandLineModule__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02cmdlinemodulemanager_8cpp_03_1_1CMainCommandLineModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionFileOptionStorage__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionFileOptionStorage__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionFileOptionStorage__inherit__graph.svg -> classgmx_1_1SelectionFileOptionStorage__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DoubleOptionStorage__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DoubleOptionStorage__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DoubleOptionStorage__inherit__graph.svg -> classgmx_1_1DoubleOptionStorage__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02selhelp_8cpp_03_1_1KeywordDetailsHelpTopic__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02selhelp_8cpp_03_1_1KeywordDetailsHelpTopic__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02selhelp_8cpp_03_1_1KeywordDetailsHelpTopic__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02selhelp_8cpp_03_1_1KeywordDetailsHelpTopic__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetTimeStepTest__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetTimeStepTest__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetTimeStepTest__inherit__graph.svg -> classgmx_1_1test_1_1SetTimeStepTest__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FloatOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FloatOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FloatOption__inherit__graph.svg -> classgmx_1_1FloatOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/functions_1b.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/all_1e.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/functions_1b.js -> all_1e.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_0.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/all_2.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_0.js -> all_2.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1CommandLineModuleManagerTestBase__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1CommandLineModuleManagerTestBase__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1CommandLineModuleManagerTestBase__inherit__graph.svg -> classgmx_1_1test_1_1CommandLineModuleManagerTestBase__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CommandLineHelpModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CommandLineHelpModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CommandLineHelpModule__inherit__graph.svg -> classgmx_1_1CommandLineHelpModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisArrayData__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisArrayData__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisArrayData__inherit__graph.svg -> classgmx_1_1AnalysisArrayData__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InternalError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InternalError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InternalError__inherit__graph.svg -> classgmx_1_1InternalError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionStorage__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionStorage__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionStorage__inherit__graph.svg -> classgmx_1_1SelectionOptionStorage__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataPlotModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataPlotModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataPlotModule__inherit__graph.svg -> classgmx_1_1AnalysisDataPlotModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64OptionStorage__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64OptionStorage__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64OptionStorage__inherit__graph.svg -> classgmx_1_1Int64OptionStorage__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOption__inherit__graph.svg -> classgmx_1_1IntegerOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Propagator__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Propagator__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Propagator__inherit__graph.svg -> classgmx_1_1Propagator__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionFileOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionFileOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionFileOption__inherit__graph.svg -> classgmx_1_1SelectionFileOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RestraintMDModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RestraintMDModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RestraintMDModule__inherit__graph.svg -> classgmx_1_1RestraintMDModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StatePropagatorData_1_1Element__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StatePropagatorData_1_1Element__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StatePropagatorData_1_1Element__inherit__graph.svg -> classgmx_1_1StatePropagatorData_1_1Element__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02plumedMDModule__stub_8cpp_03_1_1PlumedMDModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02plumedMDModule__stub_8cpp_03_1_1PlumedMDModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02plumedMDModule__stub_8cpp_03_1_1PlumedMDModule__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02plumedMDModule__stub_8cpp_03_1_1PlumedMDModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64__inherit__graph.svg -> classgmx_1_1ThreeFry2x64__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplOcl__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplOcl__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplOcl__inherit__graph.svg -> classgmx_1_1Gpu3dFft_1_1ImplOcl__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSectionStorage__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSectionStorage__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSectionStorage__inherit__graph.svg -> classgmx_1_1RepeatingOptionSectionStorage__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PlumedForceProvider__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PlumedForceProvider__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PlumedForceProvider__inherit__graph.svg -> classgmx_1_1PlumedForceProvider__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisData__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisData__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisData__inherit__graph.svg -> classgmx_1_1AnalysisData__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1QMMMForceProvider__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1QMMMForceProvider__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1QMMMForceProvider__inherit__graph.svg -> classgmx_1_1QMMMForceProvider__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LoggingSignaller__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LoggingSignaller__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LoggingSignaller__inherit__graph.svg -> classgmx_1_1LoggingSignaller__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BerendsenTemperatureCoupling__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BerendsenTemperatureCoupling__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BerendsenTemperatureCoupling__inherit__graph.svg -> classgmx_1_1BerendsenTemperatureCoupling__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumOptionStorage__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumOptionStorage__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumOptionStorage__inherit__graph.svg -> classgmx_1_1EnumOptionStorage__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02testinit_8cpp_03_1_1TestProgramContext__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02testinit_8cpp_03_1_1TestProgramContext__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02testinit_8cpp_03_1_1TestProgramContext__inherit__graph.svg -> classgmx_1_1test_1_1anonymous__namespace_02testinit_8cpp_03_1_1TestProgramContext__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1CommandsHelpTopic__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1CommandsHelpTopic__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1CommandsHelpTopic__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1CommandsHelpTopic__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionInfo__inherit__graph.svg -> classgmx_1_1FileNameOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02pmesplinespreadtest_8cpp_03_1_1SplineAndSpreadTestBody__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02pmesplinespreadtest_8cpp_03_1_1SplineAndSpreadTestBody__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02pmesplinespreadtest_8cpp_03_1_1SplineAndSpreadTestBody__inherit__graph.svg -> classgmx_1_1test_1_1anonymous__namespace_02pmesplinespreadtest_8cpp_03_1_1SplineAndSpreadTestBody__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ComputeGlobalsElement__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ComputeGlobalsElement__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ComputeGlobalsElement__inherit__graph.svg -> classgmx_1_1ComputeGlobalsElement__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1MockOptionsModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1MockOptionsModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1MockOptionsModule__inherit__graph.svg -> classgmx_1_1test_1_1MockOptionsModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumOption__inherit__graph.svg -> classgmx_1_1EnumOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02pairdist_8cpp_03_1_1PairDistance__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02pairdist_8cpp_03_1_1PairDistance__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02pairdist_8cpp_03_1_1PairDistance__inherit__graph.svg -> classgmx_1_1analysismodules_1_1anonymous__namespace_02pairdist_8cpp_03_1_1PairDistance__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOptionStorage__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOptionStorage__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOptionStorage__inherit__graph.svg -> classgmx_1_1StringOptionStorage__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionSectionHandle__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionSectionHandle__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionSectionHandle__inherit__graph.svg -> classgmx_1_1OptionSectionHandle__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02pmegathertest_8cpp_03_1_1GatherTestBody__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02pmegathertest_8cpp_03_1_1GatherTestBody__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02pmegathertest_8cpp_03_1_1GatherTestBody__inherit__graph.svg -> classgmx_1_1test_1_1anonymous__namespace_02pmegathertest_8cpp_03_1_1GatherTestBody__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ToleranceError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ToleranceError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ToleranceError__inherit__graph.svg -> classgmx_1_1ToleranceError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RangeError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RangeError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RangeError__inherit__graph.svg -> classgmx_1_1RangeError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ModularSimulator__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ModularSimulator__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ModularSimulator__inherit__graph.svg -> classgmx_1_1ModularSimulator__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02helpwritercontext_8cpp_03_1_1WrapperToString__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02helpwritercontext_8cpp_03_1_1WrapperToString__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02helpwritercontext_8cpp_03_1_1WrapperToString__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02helpwritercontext_8cpp_03_1_1WrapperToString__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1GyrateModuleTest__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1GyrateModuleTest__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1GyrateModuleTest__inherit__graph.svg -> classgmx_1_1test_1_1GyrateModuleTest__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_af3696197bf82a93bf282a2e5bb38332_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_af3696197bf82a93bf282a2e5bb38332_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_af3696197bf82a93bf282a2e5bb38332_dep.svg -> ../html-full/dir_af3696197bf82a93bf282a2e5bb38332_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dot_inline_dotgraph_4.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dot_inline_dotgraph_4.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dot_inline_dotgraph_4.svg -> ../html-full/dot_inline_dotgraph_4.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_5de40b585e9aa7d4c00bdcb37e5b399d_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_5de40b585e9aa7d4c00bdcb37e5b399d_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_5de40b585e9aa7d4c00bdcb37e5b399d_dep.svg -> ../html-full/dir_5de40b585e9aa7d4c00bdcb37e5b399d_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__idef-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__idef-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__idef-members.xhtml -> ../html-full/structt__idef-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_8_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_8_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_8_dark.png -> ../html-full/form_8_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_71.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_166.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_71.svg -> ../html-full/inherit_graph_166.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_106.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_243.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_106.svg -> ../html-full/inherit_graph_243.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_315.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_544.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_315.svg -> ../html-full/inherit_graph_544.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000054_000170.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000054_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000054_000170.xhtml -> ../html-full/dir_000054_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetVelocityUnSupportedFiles__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetVelocityUnSupportedFiles__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetVelocityUnSupportedFiles__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1SetVelocityUnSupportedFiles__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/simd__support_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/simd__support_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/simd__support_8h__incl.svg -> ../html-full/simd__support_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GridDimensions__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1GridDimensions__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GridDimensions__coll__graph.svg -> ../html-full/structgmx_1_1GridDimensions__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nrjac_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nrjac_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nrjac_8h__incl.svg -> ../html-full/nrjac_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000068_000156.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000068_000156.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000068_000156.xhtml -> ../html-full/dir_000068_000156.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/optionflags_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/optionflags_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/optionflags_8h__incl.svg -> ../html-full/optionflags_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_157.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_315.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_157.svg -> ../html-full/inherit_graph_315.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_137.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_291.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_137.svg -> ../html-full/inherit_graph_291.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__multisim__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__multisim__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__multisim__t-members.xhtml -> ../html-full/structgmx__multisim__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mrcdensitymapheader_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/mrcdensitymapheader_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mrcdensitymapheader_8h__incl.svg -> ../html-full/mrcdensitymapheader_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1extents-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1extents-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1extents-members.xhtml -> ../html-full/classgmx_1_1extents-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/folderclosed.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/folderclosed.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/folderclosed.svg -> ../html-full/folderclosed.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisNeighborhoodPositions-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisNeighborhoodPositions-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisNeighborhoodPositions-members.xhtml -> ../html-full/classgmx_1_1AnalysisNeighborhoodPositions-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_560.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1046.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_560.svg -> ../html-full/inherit_graph_1046.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_170.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_328.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_170.svg -> ../html-full/inherit_graph_328.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000021_000162.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000021_000162.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000021_000162.xhtml -> ../html-full/dir_000021_000162.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PairSearch-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PairSearch-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PairSearch-members.xhtml -> ../html-full/classgmx_1_1PairSearch-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_247.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_444.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_247.svg -> ../html-full/inherit_graph_444.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/fft_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/fft_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/fft_8h__incl.svg -> ../html-full/fft_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000034_000018.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000034_000018.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000034_000018.xhtml -> ../html-full/dir_000034_000018.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000111_000063.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000111_000063.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000111_000063.xhtml -> ../html-full/dir_000111_000063.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/include_2gromacs_2simd_2simd_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/include_2gromacs_2simd_2simd_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/include_2gromacs_2simd_2simd_8h__incl.svg -> ../html-full/include_2gromacs_2simd_2simd_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_473.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_859.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_473.svg -> ../html-full/inherit_graph_859.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_425.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_739.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_425.svg -> ../html-full/inherit_graph_739.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_659a81188d057ddf97df9487bf5d3984_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_659a81188d057ddf97df9487bf5d3984_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_659a81188d057ddf97df9487bf5d3984_dep.svg -> ../html-full/dir_659a81188d057ddf97df9487bf5d3984_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg -> ../html-full/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ga2la__t_1_1Entry.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__ga2la__t_1_1Entry.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ga2la__t_1_1Entry.xhtml -> ../html-full/structgmx__ga2la__t_1_1Entry.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__group__mdrun.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__group__mdrun.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__group__mdrun.xhtml -> ../html-full/group__group__mdrun.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextLineWrapper-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextLineWrapper-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextLineWrapper-members.xhtml -> ../html-full/classgmx_1_1TextLineWrapper-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mock__datamodule_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/mock__datamodule_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mock__datamodule_8h__incl.svg -> ../html-full/mock__datamodule_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1TestSystem__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1test_1_1TestSystem__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1TestSystem__coll__graph.svg -> ../html-full/structgmx_1_1test_1_1TestSystem__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_384.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_647.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_384.svg -> ../html-full/inherit_graph_647.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_235.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_430.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_235.svg -> ../html-full/inherit_graph_430.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme__gpu__program_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pme__gpu__program_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme__gpu__program_8h__incl.svg -> ../html-full/pme__gpu__program_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/scalar__math_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/scalar__math_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/scalar__math_8h__incl.svg -> ../html-full/scalar__math_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionStorageTemplate-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionStorageTemplate-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionStorageTemplate-members.xhtml -> ../html-full/classgmx_1_1OptionStorageTemplate-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000031_000052.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000031_000052.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000031_000052.xhtml -> ../html-full/dir_000031_000052.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringOption__inherit__graph.svg -> ../html-full/classgmx_1_1StringOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/directoryenumerator_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/directoryenumerator_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/directoryenumerator_8h__incl.svg -> ../html-full/directoryenumerator_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IMDOutputProvider-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IMDOutputProvider-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IMDOutputProvider-members.xhtml -> ../html-full/classgmx_1_1IMDOutputProvider-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_4.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_25.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_4.svg -> ../html-full/inherit_graph_25.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1DataFileInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1DataFileInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1DataFileInfo-members.xhtml -> ../html-full/structgmx_1_1DataFileInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionFileOption-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionFileOption-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionFileOption-members.xhtml -> ../html-full/classgmx_1_1SelectionFileOption-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c312871c1abe68829c489bb9a03103ec_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_c312871c1abe68829c489bb9a03103ec_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c312871c1abe68829c489bb9a03103ec_dep.svg -> ../html-full/dir_c312871c1abe68829c489bb9a03103ec_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__management__shared__amd_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/device__management__shared__amd_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__management__shared__amd_8h__incl.svg -> ../html-full/device__management__shared__amd_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_319.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_548.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_319.svg -> ../html-full/inherit_graph_548.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeTransformRulesScoped-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1KeyValueTreeTransformRulesScoped-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeTransformRulesScoped-members.xhtml -> ../html-full/classgmx_1_1KeyValueTreeTransformRulesScoped-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataDisplacementModule-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataDisplacementModule-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataDisplacementModule-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataDisplacementModule-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4Double-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Simd4Double-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4Double-members.xhtml -> ../html-full/classgmx_1_1Simd4Double-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionSection-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionSection-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionSection-members.xhtml -> ../html-full/classgmx_1_1OptionSection-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetStartTime__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetStartTime__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetStartTime__coll__graph.svg -> ../html-full/classgmx_1_1SetStartTime__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structWaterMolecule-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structWaterMolecule-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structWaterMolecule-members.xhtml -> ../html-full/structWaterMolecule-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TrajectoryFrameWriter-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TrajectoryFrameWriter-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TrajectoryFrameWriter-members.xhtml -> ../html-full/classgmx_1_1TrajectoryFrameWriter-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000100_000170.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000100_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000100_000170.xhtml -> ../html-full/dir_000100_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/listed__forces_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/listed__forces_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/listed__forces_8h__incl.svg -> ../html-full/listed__forces_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_485.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_879.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_485.svg -> ../html-full/inherit_graph_879.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/analysisdata_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/analysisdata_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/analysisdata_8h__incl.svg -> ../html-full/analysisdata_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ICommandLineModule-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ICommandLineModule-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ICommandLineModule-members.xhtml -> ../html-full/classgmx_1_1ICommandLineModule-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetPrecisionUnSupportedFiles__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetPrecisionUnSupportedFiles__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetPrecisionUnSupportedFiles__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1SetPrecisionUnSupportedFiles__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetAtoms-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetAtoms-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetAtoms-members.xhtml -> ../html-full/classgmx_1_1SetAtoms-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionSection__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionSection__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionSection__inherit__graph.svg -> ../html-full/classgmx_1_1OptionSection__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_33.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_78.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_33.svg -> ../html-full/inherit_graph_78.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_369.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_630.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_369.svg -> ../html-full/inherit_graph_630.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_17_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_17_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_17_dark.png -> ../html-full/form_17_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MrcDensitySkewData-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MrcDensitySkewData-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MrcDensitySkewData-members.xhtml -> ../html-full/structgmx_1_1MrcDensitySkewData-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ModularSimulatorError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ModularSimulatorError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ModularSimulatorError-members.xhtml -> ../html-full/classgmx_1_1ModularSimulatorError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1accessor__basic-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1accessor__basic-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1accessor__basic-members.xhtml -> ../html-full/classgmx_1_1accessor__basic-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_492.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_904.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_492.svg -> ../html-full/inherit_graph_904.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_491.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_901.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_491.svg -> ../html-full/inherit_graph_901.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__cj__packed__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__cj__packed__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__cj__packed__t-members.xhtml -> ../html-full/structgmx_1_1nbnxn__cj__packed__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/minusd.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/minusd.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/minusd.svg -> ../html-full/minusd.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPbcAiuc.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structPbcAiuc.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPbcAiuc.xhtml -> ../html-full/structPbcAiuc.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ioptionscontainerwithsections_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/ioptionscontainerwithsections_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ioptionscontainerwithsections_8h__incl.svg -> ../html-full/ioptionscontainerwithsections_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/forceoutput_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/forceoutput_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/forceoutput_8h__incl.svg -> ../html-full/forceoutput_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_135.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_289.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_135.svg -> ../html-full/inherit_graph_289.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000044_000170.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000044_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000044_000170.xhtml -> ../html-full/dir_000044_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_128.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_278.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_128.svg -> ../html-full/inherit_graph_278.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000065_000158.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000065_000158.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000065_000158.xhtml -> ../html-full/dir_000065_000158.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_145.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_302.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_145.svg -> ../html-full/inherit_graph_302.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__event__ocl_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/device__event__ocl_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__event__ocl_8h__incl.svg -> ../html-full/device__event__ocl_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlinehelpcontext_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlinehelpcontext_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlinehelpcontext_8h__incl.svg -> ../html-full/cmdlinehelpcontext_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_66.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_157.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_66.svg -> ../html-full/inherit_graph_157.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000052.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000017_000052.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000052.xhtml -> ../html-full/dir_000017_000052.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_596.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1125.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_596.svg -> ../html-full/inherit_graph_1125.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/energyhistory_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/energyhistory_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/energyhistory_8h__incl.svg -> ../html-full/energyhistory_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/analysissettings_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/analysissettings_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/analysissettings_8h__incl.svg -> ../html-full/analysissettings_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ReadCheckpointDataHolder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ReadCheckpointDataHolder-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ReadCheckpointDataHolder-members.xhtml -> ../html-full/classgmx_1_1ReadCheckpointDataHolder-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__options.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__options.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__options.svg -> ../html-full/group__module__options.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_114bfa3fdfe57aaaa54acbd4bd7da5c6_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_114bfa3fdfe57aaaa54acbd4bd7da5c6_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_114bfa3fdfe57aaaa54acbd4bd7da5c6_dep.svg -> ../html-full/dir_114bfa3fdfe57aaaa54acbd4bd7da5c6_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_1_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_1_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_1_dark.png -> ../html-full/form_1_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_227.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_417.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_227.svg -> ../html-full/inherit_graph_417.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NoContentsMatch-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1NoContentsMatch-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NoContentsMatch-members.xhtml -> ../html-full/classgmx_1_1test_1_1NoContentsMatch-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/timeunitmanager_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/timeunitmanager_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/timeunitmanager_8h__incl.svg -> ../html-full/timeunitmanager_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationWorkload.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationWorkload.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationWorkload.xhtml -> ../html-full/classgmx_1_1SimulationWorkload.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1accessor__basic.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1accessor__basic.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1accessor__basic.xhtml -> ../html-full/classgmx_1_1accessor__basic.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/decidegpuusage_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/decidegpuusage_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/decidegpuusage_8h__incl.svg -> ../html-full/decidegpuusage_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/topologyinformation_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/topologyinformation_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/topologyinformation_8h__incl.svg -> ../html-full/topologyinformation_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_56293306df9b62cfc470e5d2417454ba_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_56293306df9b62cfc470e5d2417454ba_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_56293306df9b62cfc470e5d2417454ba_dep.svg -> ../html-full/dir_56293306df9b62cfc470e5d2417454ba_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_359263c2dab7d54b02095b59735995d5_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_359263c2dab7d54b02095b59735995d5_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_359263c2dab7d54b02095b59735995d5_dep.svg -> ../html-full/dir_359263c2dab7d54b02095b59735995d5_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_133.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_286.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_133.svg -> ../html-full/inherit_graph_286.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structwallcc__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structwallcc__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structwallcc__t-members.xhtml -> ../html-full/structwallcc__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_modulegraph.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/page_modulegraph.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_modulegraph.xhtml -> ../html-full/page_modulegraph.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_2.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_2.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_2.svg -> ../html-full/msc_inline_mscgraph_2.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/domdec__struct_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/domdec__struct_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/domdec__struct_8h__incl.svg -> ../html-full/domdec__struct_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000007.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000017_000007.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000007.xhtml -> ../html-full/dir_000017_000007.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/register_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/register_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/register_8h.xhtml -> ../html-full/register_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_00ac45d032b1acf2e2418c9365820491_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_00ac45d032b1acf2e2418c9365820491_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_00ac45d032b1acf2e2418c9365820491_dep.svg -> ../html-full/dir_00ac45d032b1acf2e2418c9365820491_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_359263c2dab7d54b02095b59735995d5.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_359263c2dab7d54b02095b59735995d5.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_359263c2dab7d54b02095b59735995d5.xhtml -> ../html-full/dir_359263c2dab7d54b02095b59735995d5.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__restraint.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__restraint.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__restraint.svg -> ../html-full/group__module__restraint.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1AtomPair-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1AtomPair-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1AtomPair-members.xhtml -> ../html-full/structgmx_1_1AtomPair-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceProviderOutput.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceProviderOutput.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceProviderOutput.xhtml -> ../html-full/classgmx_1_1ForceProviderOutput.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_58.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_148.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_58.svg -> ../html-full/inherit_graph_148.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_8.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_8.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_8.svg -> ../html-full/msc_inline_mscgraph_8.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GaussianSpreadKernelParameters_1_1Shape__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1GaussianSpreadKernelParameters_1_1Shape__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GaussianSpreadKernelParameters_1_1Shape__coll__graph.svg -> ../html-full/structgmx_1_1GaussianSpreadKernelParameters_1_1Shape__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_19.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_52.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_19.svg -> ../html-full/inherit_graph_52.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_330.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_563.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_330.svg -> ../html-full/inherit_graph_563.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/observablesreducer_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/observablesreducer_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/observablesreducer_8h__incl.svg -> ../html-full/observablesreducer_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyTerm-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyTerm-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyTerm-members.xhtml -> ../html-full/classgmx_1_1EnergyTerm-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000111_000069.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000111_000069.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000111_000069.xhtml -> ../html-full/dir_000111_000069.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MDLogger-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MDLogger-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MDLogger-members.xhtml -> ../html-full/classgmx_1_1MDLogger-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Any-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Any-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Any-members.xhtml -> ../html-full/classgmx_1_1Any-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataDisplacementModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataDisplacementModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataDisplacementModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataDisplacementModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SettleData-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SettleData-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SettleData-members.xhtml -> ../html-full/classgmx_1_1SettleData-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000046_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000046_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000046_000002.xhtml -> ../html-full/dir_000046_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceWithVirial.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceWithVirial.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceWithVirial.xhtml -> ../html-full/classgmx_1_1ForceWithVirial.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BooleanOptionInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BooleanOptionInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BooleanOptionInfo-members.xhtml -> ../html-full/classgmx_1_1BooleanOptionInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetAtomsUnSupportedFiles-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetAtomsUnSupportedFiles-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetAtomsUnSupportedFiles-members.xhtml -> ../html-full/classgmx_1_1test_1_1SetAtomsUnSupportedFiles-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TabulatedNormalDistribution_1_1param__type-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TabulatedNormalDistribution_1_1param__type-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TabulatedNormalDistribution_1_1param__type-members.xhtml -> ../html-full/classgmx_1_1TabulatedNormalDistribution_1_1param__type-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_108.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_245.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_108.svg -> ../html-full/inherit_graph_245.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_16.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_49.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_16.svg -> ../html-full/inherit_graph_49.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_energyanalysisframework.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/page_energyanalysisframework.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_energyanalysisframework.xhtml -> ../html-full/page_energyanalysisframework.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CompositeHelpTopic-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CompositeHelpTopic-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CompositeHelpTopic-members.xhtml -> ../html-full/classgmx_1_1CompositeHelpTopic-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/impl__reference_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/impl__reference_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/impl__reference_8h__incl.svg -> ../html-full/impl__reference_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000111_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000111_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000111_000002.xhtml -> ../html-full/dir_000111_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structInteractionsOfType.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structInteractionsOfType.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structInteractionsOfType.xhtml -> ../html-full/structInteractionsOfType.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000050_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000050_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000050_000002.xhtml -> ../html-full/dir_000050_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_238.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_433.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_238.svg -> ../html-full/inherit_graph_433.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_ad1536f7cb730cdb3555fa848f54fbf7_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_ad1536f7cb730cdb3555fa848f54fbf7_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_ad1536f7cb730cdb3555fa848f54fbf7_dep.svg -> ../html-full/dir_ad1536f7cb730cdb3555fa848f54fbf7_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyAccumulator_3_01useEnergyGroups_00_01false_01_4.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyAccumulator_3_01useEnergyGroups_00_01false_01_4.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyAccumulator_3_01useEnergyGroups_00_01false_01_4.xhtml -> ../html-full/classgmx_1_1EnergyAccumulator_3_01useEnergyGroups_00_01false_01_4.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/int64__to__int_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/int64__to__int_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/int64__to__int_8h__incl.svg -> ../html-full/int64__to__int_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceProviderInput.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceProviderInput.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceProviderInput.xhtml -> ../html-full/classgmx_1_1ForceProviderInput.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_k.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_k.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_k.xhtml -> ../html-full/namespacemembers_k.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IntegerOption-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOption-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IntegerOption-members.xhtml -> ../html-full/classgmx_1_1IntegerOption-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mtop__lookup_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/mtop__lookup_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mtop__lookup_8h__incl.svg -> ../html-full/mtop__lookup_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_9223769e7949ef0e535eb89ee496ca73_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_9223769e7949ef0e535eb89ee496ca73_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_9223769e7949ef0e535eb89ee496ca73_dep.svg -> ../html-full/dir_9223769e7949ef0e535eb89ee496ca73_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SelectionTopologyProperties.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SelectionTopologyProperties.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SelectionTopologyProperties.xhtml -> ../html-full/structgmx_1_1SelectionTopologyProperties.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_505.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_935.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_505.svg -> ../html-full/inherit_graph_935.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesCheckpointReadingBroadcast-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MDModulesCheckpointReadingBroadcast-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesCheckpointReadingBroadcast-members.xhtml -> ../html-full/structgmx_1_1MDModulesCheckpointReadingBroadcast-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mpitest_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/mpitest_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mpitest_8h__incl.svg -> ../html-full/mpitest_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GpuTaskMapping.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1GpuTaskMapping.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GpuTaskMapping.xhtml -> ../html-full/structgmx_1_1GpuTaskMapping.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1detail_1_1IsTuple_3_01std_1_1tuple_3_01Ts_8_8_8_01_4_01_4.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1test_1_1detail_1_1IsTuple_3_01std_1_1tuple_3_01Ts_8_8_8_01_4_01_4.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1detail_1_1IsTuple_3_01std_1_1tuple_3_01Ts_8_8_8_01_4_01_4.xhtml -> ../html-full/structgmx_1_1test_1_1detail_1_1IsTuple_3_01std_1_1tuple_3_01Ts_8_8_8_01_4_01_4.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimulatorStateData-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SimulatorStateData-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimulatorStateData-members.xhtml -> ../html-full/structgmx_1_1SimulatorStateData-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_9.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_9.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_9.png -> ../html-full/form_9.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PairlistSets-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PairlistSets-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PairlistSets-members.xhtml -> ../html-full/classgmx_1_1PairlistSets-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ConfMatch__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ConfMatch__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ConfMatch__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1ConfMatch__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b6e3abb9460d35a8114626fa31e62381.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_b6e3abb9460d35a8114626fa31e62381.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b6e3abb9460d35a8114626fa31e62381.xhtml -> ../html-full/dir_b6e3abb9460d35a8114626fa31e62381.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_31_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_33_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_31_dark.png -> ../html-full/form_33_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tprfilegenerator_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tprfilegenerator_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tprfilegenerator_8h__incl.svg -> ../html-full/tprfilegenerator_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DoubleOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DoubleOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DoubleOptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1DoubleOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeBuilder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1KeyValueTreeBuilder-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeBuilder-members.xhtml -> ../html-full/classgmx_1_1KeyValueTreeBuilder-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000030_000069.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000030_000069.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000030_000069.xhtml -> ../html-full/dir_000030_000069.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_582.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1097.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_582.svg -> ../html-full/inherit_graph_1097.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/docd.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/docd.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/docd.svg -> ../html-full/docd.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_120.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_264.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_120.svg -> ../html-full/inherit_graph_264.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000023_000069.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000023_000069.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000023_000069.xhtml -> ../html-full/dir_000023_000069.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/basedefinitions_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/basedefinitions_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/basedefinitions_8h__incl.svg -> ../html-full/basedefinitions_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LogEntryWriter-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LogEntryWriter-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LogEntryWriter-members.xhtml -> ../html-full/classgmx_1_1LogEntryWriter-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_361.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_618.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_361.svg -> ../html-full/inherit_graph_618.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_a5cdafd7241d2493bf10eba16c24df27.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_a5cdafd7241d2493bf10eba16c24df27.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_a5cdafd7241d2493bf10eba16c24df27.xhtml -> ../html-full/dir_a5cdafd7241d2493bf10eba16c24df27.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/exponentialdistribution_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/exponentialdistribution_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/exponentialdistribution_8h__incl.svg -> ../html-full/exponentialdistribution_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsAssigner-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionsAssigner-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsAssigner-members.xhtml -> ../html-full/classgmx_1_1OptionsAssigner-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nav_f.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nav_f.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nav_f.png -> ../html-full/nav_f.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_302.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_527.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_302.svg -> ../html-full/inherit_graph_527.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_47a33c267ad25ab03f8a184084dc491a_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_47a33c267ad25ab03f8a184084dc491a_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_47a33c267ad25ab03f8a184084dc491a_dep.svg -> ../html-full/dir_47a33c267ad25ab03f8a184084dc491a_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_9.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_38.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_9.svg -> ../html-full/inherit_graph_38.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_297.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_517.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_297.svg -> ../html-full/inherit_graph_517.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestReferenceData-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestReferenceData-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestReferenceData-members.xhtml -> ../html-full/classgmx_1_1test_1_1TestReferenceData-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/frameconverter_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/frameconverter_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/frameconverter_8h__incl.svg -> ../html-full/frameconverter_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_303.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_528.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_303.svg -> ../html-full/inherit_graph_528.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1detail_1_1FormatterVariant.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1test_1_1detail_1_1FormatterVariant.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1detail_1_1FormatterVariant.xhtml -> ../html-full/structgmx_1_1test_1_1detail_1_1FormatterVariant.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1AlignedArray_3_01double_00_01N_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1AlignedArray_3_01double_00_01N_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1AlignedArray_3_01double_00_01N_01_4-members.xhtml -> ../html-full/structgmx_1_1AlignedArray_3_01double_00_01N_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1basic__mdspan-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1basic__mdspan-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1basic__mdspan-members.xhtml -> ../html-full/classgmx_1_1basic__mdspan-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__swap.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__swap.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__swap.svg -> ../html-full/group__module__swap.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_122.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_268.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_122.svg -> ../html-full/inherit_graph_268.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FilteringExactTextMatch-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1FilteringExactTextMatch-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FilteringExactTextMatch-members.xhtml -> ../html-full/classgmx_1_1test_1_1FilteringExactTextMatch-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Core-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HardwareTopology_1_1Core-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Core-members.xhtml -> ../html-full/structgmx_1_1HardwareTopology_1_1Core-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nvshmem__utils_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nvshmem__utils_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nvshmem__utils_8h__incl.svg -> ../html-full/nvshmem__utils_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/lincs__gpu_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/lincs__gpu_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/lincs__gpu_8h__incl.svg -> ../html-full/lincs__gpu_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__tables.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__tables.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__tables.svg -> ../html-full/group__module__tables.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ToleranceError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ToleranceError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ToleranceError-members.xhtml -> ../html-full/classgmx_1_1ToleranceError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/atomsbuilder_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/atomsbuilder_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/atomsbuilder_8h__incl.svg -> ../html-full/atomsbuilder_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__cj__packed__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__cj__packed__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__cj__packed__t.xhtml -> ../html-full/structgmx_1_1nbnxn__cj__packed__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextOutputStream.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextOutputStream.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextOutputStream.xhtml -> ../html-full/classgmx_1_1TextOutputStream.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_1.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_1.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_1.svg -> ../html-full/msc_inline_mscgraph_1.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextOutputFile__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextOutputFile__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextOutputFile__inherit__graph.svg -> ../html-full/classgmx_1_1TextOutputFile__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/edsam_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/edsam_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/edsam_8h__incl.svg -> ../html-full/edsam_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyAccumulator.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyAccumulator.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyAccumulator.xhtml -> ../html-full/classgmx_1_1EnergyAccumulator.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/helpmanager_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/helpmanager_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/helpmanager_8h__incl.svg -> ../html-full/helpmanager_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LoggerOwner.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LoggerOwner.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LoggerOwner.xhtml -> ../html-full/classgmx_1_1LoggerOwner.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Numa.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HardwareTopology_1_1Numa.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Numa.xhtml -> ../html-full/structgmx_1_1HardwareTopology_1_1Numa.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1IFileMatcherSettings__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1IFileMatcherSettings__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1IFileMatcherSettings__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1IFileMatcherSettings__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NormalDistribution.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NormalDistribution.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NormalDistribution.xhtml -> ../html-full/classgmx_1_1NormalDistribution.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__moltype__t__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__moltype__t__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__moltype__t__coll__graph.svg -> ../html-full/structgmx__moltype__t__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_461.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_778.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_461.svg -> ../html-full/inherit_graph_778.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_427.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_741.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_427.svg -> ../html-full/inherit_graph_741.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_327.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_557.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_327.svg -> ../html-full/inherit_graph_557.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeObjectBuilder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1KeyValueTreeObjectBuilder-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeObjectBuilder-members.xhtml -> ../html-full/classgmx_1_1KeyValueTreeObjectBuilder-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1DomdecOptions.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1DomdecOptions.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1DomdecOptions.xhtml -> ../html-full/structgmx_1_1DomdecOptions.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ProcessFrameConversion-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ProcessFrameConversion-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ProcessFrameConversion-members.xhtml -> ../html-full/classgmx_1_1ProcessFrameConversion-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_389.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_652.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_389.svg -> ../html-full/inherit_graph_652.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FloatOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FloatOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FloatOptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1FloatOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/multisim_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/multisim_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/multisim_8h__incl.svg -> ../html-full/multisim_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/frameconverter_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/frameconverter_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/frameconverter_8h.xhtml -> ../html-full/frameconverter_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_98.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_229.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_98.svg -> ../html-full/inherit_graph_229.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_431.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_745.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_431.svg -> ../html-full/inherit_graph_745.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuregiontimer_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpuregiontimer_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuregiontimer_8h__incl.svg -> ../html-full/gpuregiontimer_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_428.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_742.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_428.svg -> ../html-full/inherit_graph_742.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/legacymdrunoptions_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/legacymdrunoptions_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/legacymdrunoptions_8h__incl.svg -> ../html-full/legacymdrunoptions_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MembedHolder.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MembedHolder.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MembedHolder.xhtml -> ../html-full/classgmx_1_1MembedHolder.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_35311b9bd028366f3a4c4732c958bfe5_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_35311b9bd028366f3a4c4732c958bfe5_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_35311b9bd028366f3a4c4732c958bfe5_dep.svg -> ../html-full/dir_35311b9bd028366f3a4c4732c958bfe5_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_26f117cf35af0cc558c2ac47db8ebfc7_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_26f117cf35af0cc558c2ac47db8ebfc7_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_26f117cf35af0cc558c2ac47db8ebfc7_dep.svg -> ../html-full/dir_26f117cf35af0cc558c2ac47db8ebfc7_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classEwaldBoxZScaler-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classEwaldBoxZScaler-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classEwaldBoxZScaler-members.xhtml -> ../html-full/classEwaldBoxZScaler-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000106_000063.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000106_000063.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000106_000063.xhtml -> ../html-full/dir_000106_000063.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdDInt32.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimdDInt32.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdDInt32.xhtml -> ../html-full/classgmx_1_1SimdDInt32.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ewald_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/ewald_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ewald_8h__incl.svg -> ../html-full/ewald_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationAlgorithmSetupError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationAlgorithmSetupError__inherit__graph.svg -> ../html-full/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringOutputStream__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOutputStream__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringOutputStream__inherit__graph.svg -> ../html-full/classgmx_1_1StringOutputStream__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_267.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_472.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_267.svg -> ../html-full/inherit_graph_472.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_46.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_107.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_46.svg -> ../html-full/inherit_graph_107.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/stringutil_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/stringutil_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/stringutil_8h__incl.svg -> ../html-full/stringutil_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_26.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_62.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_26.svg -> ../html-full/inherit_graph_62.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataModuleParallel__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataModuleParallel__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataModuleParallel__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataModuleParallel__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_analysisdata.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/page_analysisdata.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_analysisdata.xhtml -> ../html-full/page_analysisdata.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nblist_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nblist_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nblist_8h__incl.svg -> ../html-full/nblist_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_174.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_332.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_174.svg -> ../html-full/inherit_graph_332.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000091_000071.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000091_000071.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000091_000071.xhtml -> ../html-full/dir_000091_000071.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetTimeStep__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetTimeStep__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetTimeStep__coll__graph.svg -> ../html-full/classgmx_1_1SetTimeStep__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1CompileTimeStringJoin-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1CompileTimeStringJoin-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1CompileTimeStringJoin-members.xhtml -> ../html-full/structgmx_1_1CompileTimeStringJoin-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_140.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_294.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_140.svg -> ../html-full/inherit_graph_294.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesEnergyOutputToNNPotRequestChecker.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MDModulesEnergyOutputToNNPotRequestChecker.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesEnergyOutputToNNPotRequestChecker.xhtml -> ../html-full/structgmx_1_1MDModulesEnergyOutputToNNPotRequestChecker.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_192.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_352.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_192.svg -> ../html-full/inherit_graph_352.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_502.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_923.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_502.svg -> ../html-full/inherit_graph_923.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UnionFinder.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UnionFinder.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UnionFinder.xhtml -> ../html-full/classgmx_1_1UnionFinder.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NoTextMatch-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1NoTextMatch-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NoTextMatch-members.xhtml -> ../html-full/classgmx_1_1test_1_1NoTextMatch-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_111.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_249.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_111.svg -> ../html-full/inherit_graph_249.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000160_000065.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000160_000065.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000160_000065.xhtml -> ../html-full/dir_000160_000065.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_406.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_690.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_406.svg -> ../html-full/inherit_graph_690.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_532bf28f355a758c5974bf4170215a92.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_532bf28f355a758c5974bf4170215a92.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_532bf28f355a758c5974bf4170215a92.xhtml -> ../html-full/dir_532bf28f355a758c5974bf4170215a92.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumOptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumOptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1EnumOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_578.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1090.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_578.svg -> ../html-full/inherit_graph_1090.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/impl__reference__simd__double_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/impl__reference__simd__double_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/impl__reference__simd__double_8h__incl.svg -> ../html-full/impl__reference__simd__double_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_6db5db4c493eb96fab49e5d6350ca481_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_6db5db4c493eb96fab49e5d6350ca481_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_6db5db4c493eb96fab49e5d6350ca481_dep.svg -> ../html-full/dir_6db5db4c493eb96fab49e5d6350ca481_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_344.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_588.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_344.svg -> ../html-full/inherit_graph_588.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/iserializer_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/iserializer_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/iserializer_8h__incl.svg -> ../html-full/iserializer_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/symtab_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/symtab_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/symtab_8h__incl.svg -> ../html-full/symtab_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SeparatePmeRanksPermitted-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SeparatePmeRanksPermitted-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SeparatePmeRanksPermitted-members.xhtml -> ../html-full/classgmx_1_1SeparatePmeRanksPermitted-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structInteractionListHandle.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structInteractionListHandle.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structInteractionListHandle.xhtml -> ../html-full/structInteractionListHandle.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/globals_func_v.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/globals_func_v.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/globals_func_v.xhtml -> ../html-full/globals_func_v.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_3dfde880c4fe7255f4f58a755a0d4b27.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_3dfde880c4fe7255f4f58a755a0d4b27.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_3dfde880c4fe7255f4f58a755a0d4b27.xhtml -> ../html-full/dir_3dfde880c4fe7255f4f58a755a0d4b27.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__matrix__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__matrix__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__matrix__coll__graph.svg -> ../html-full/structt__matrix__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/hashedmap_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/hashedmap_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/hashedmap_8h__incl.svg -> ../html-full/hashedmap_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setstarttime_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/setstarttime_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setstarttime_8h__incl.svg -> ../html-full/setstarttime_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1shakedata-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1shakedata-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1shakedata-members.xhtml -> ../html-full/structgmx_1_1shakedata-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_446.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_760.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_446.svg -> ../html-full/inherit_graph_760.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOption__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOption__coll__graph.svg -> ../html-full/classgmx_1_1FileNameOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimulatorConfig-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SimulatorConfig-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimulatorConfig-members.xhtml -> ../html-full/structgmx_1_1SimulatorConfig-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_311.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_539.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_311.svg -> ../html-full/inherit_graph_539.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UserInputError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UserInputError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UserInputError-members.xhtml -> ../html-full/classgmx_1_1UserInputError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/scalar__util_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/scalar__util_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/scalar__util_8h__incl.svg -> ../html-full/scalar__util_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/typecasts__cuda__hip_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/typecasts__cuda__hip_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/typecasts__cuda__hip_8h__incl.svg -> ../html-full/typecasts__cuda__hip_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mdmodulesnotifiers_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/mdmodulesnotifiers_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mdmodulesnotifiers_8h__incl.svg -> ../html-full/mdmodulesnotifiers_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DefaultInitializationAllocator-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DefaultInitializationAllocator-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DefaultInitializationAllocator-members.xhtml -> ../html-full/classgmx_1_1DefaultInitializationAllocator-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/compare_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/compare_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/compare_8h__incl.svg -> ../html-full/compare_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringCompare-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringCompare-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringCompare-members.xhtml -> ../html-full/classgmx_1_1StringCompare-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_102.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_234.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_102.svg -> ../html-full/inherit_graph_234.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetForceSupportedFiles-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetForceSupportedFiles-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetForceSupportedFiles-members.xhtml -> ../html-full/classgmx_1_1test_1_1SetForceSupportedFiles-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__kernel_01_4__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__kernel_01_4__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__kernel_01_4__coll__graph.svg -> ../html-full/structgmx_1_1OpenClTraits_3_01cl__kernel_01_4__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__cj__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__cj__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__cj__t.xhtml -> ../html-full/structgmx_1_1nbnxn__cj__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/optionstoragetemplate_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/optionstoragetemplate_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/optionstoragetemplate_8h__incl.svg -> ../html-full/optionstoragetemplate_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1e04b7f51297172ca142021179e5c654_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_1e04b7f51297172ca142021179e5c654_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1e04b7f51297172ca142021179e5c654_dep.svg -> ../html-full/dir_1e04b7f51297172ca142021179e5c654_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TopologyInformation-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TopologyInformation-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TopologyInformation-members.xhtml -> ../html-full/classgmx_1_1TopologyInformation-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_83.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_192.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_83.svg -> ../html-full/inherit_graph_192.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_252.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_454.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_252.svg -> ../html-full/inherit_graph_454.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_54b0c1074c8acf20942826c8ccd0dfe5_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_54b0c1074c8acf20942826c8ccd0dfe5_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_54b0c1074c8acf20942826c8ccd0dfe5_dep.svg -> ../html-full/dir_54b0c1074c8acf20942826c8ccd0dfe5_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_445.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_759.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_445.svg -> ../html-full/inherit_graph_759.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_200.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_362.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_200.svg -> ../html-full/inherit_graph_362.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1H5md-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1H5md-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1H5md-members.xhtml -> ../html-full/classgmx_1_1H5md-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_5.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_27.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_5.svg -> ../html-full/inherit_graph_27.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1DomdecOptions-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1DomdecOptions-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1DomdecOptions-members.xhtml -> ../html-full/structgmx_1_1DomdecOptions-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000082_000169.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000082_000169.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000082_000169.xhtml -> ../html-full/dir_000082_000169.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOption__inherit__graph.svg -> ../html-full/classgmx_1_1SelectionOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPbcAiuc-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structPbcAiuc-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPbcAiuc-members.xhtml -> ../html-full/structPbcAiuc-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_417.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_722.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_417.svg -> ../html-full/inherit_graph_722.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataValue.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataValue.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataValue.xhtml -> ../html-full/classgmx_1_1AnalysisDataValue.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__event__hip_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/device__event__hip_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__event__hip_8h.xhtml -> ../html-full/device__event__hip_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ElementNotFoundError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ElementNotFoundError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ElementNotFoundError__inherit__graph.svg -> ../html-full/classgmx_1_1ElementNotFoundError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_991d69cdcf3b0071ea60d8f00677bf1a.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_991d69cdcf3b0071ea60d8f00677bf1a.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_991d69cdcf3b0071ea60d8f00677bf1a.xhtml -> ../html-full/dir_991d69cdcf3b0071ea60d8f00677bf1a.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetPrecisionUnSupportedFiles__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetPrecisionUnSupportedFiles__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetPrecisionUnSupportedFiles__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1SetPrecisionUnSupportedFiles__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CheckpointError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CheckpointError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CheckpointError__coll__graph.svg -> ../html-full/classgmx_1_1CheckpointError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/printtime_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/printtime_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/printtime_8h__incl.svg -> ../html-full/printtime_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_70251a2c68847dfb31098c2d75e23710_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_70251a2c68847dfb31098c2d75e23710_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_70251a2c68847dfb31098c2d75e23710_dep.svg -> ../html-full/dir_70251a2c68847dfb31098c2d75e23710_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pbc__aiuc__sycl_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pbc__aiuc__sycl_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pbc__aiuc__sycl_8h__incl.svg -> ../html-full/pbc__aiuc__sycl_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RangePartitioning.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RangePartitioning.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RangePartitioning.xhtml -> ../html-full/classgmx_1_1RangePartitioning.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdDInt32-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimdDInt32-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdDInt32-members.xhtml -> ../html-full/classgmx_1_1SimdDInt32-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_373.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_635.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_373.svg -> ../html-full/inherit_graph_635.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_7156828c8d148b9c7ab68f09210221be.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_7156828c8d148b9c7ab68f09210221be.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_7156828c8d148b9c7ab68f09210221be.xhtml -> ../html-full/dir_7156828c8d148b9c7ab68f09210221be.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectioncollection_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/selectioncollection_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectioncollection_8h__incl.svg -> ../html-full/selectioncollection_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_722cc9c213a4257cb0b17841f3a71d25.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_722cc9c213a4257cb0b17841f3a71d25.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_722cc9c213a4257cb0b17841f3a71d25.xhtml -> ../html-full/dir_722cc9c213a4257cb0b17841f3a71d25.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculePatchDatabase__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structMoleculePatchDatabase__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculePatchDatabase__coll__graph.svg -> ../html-full/structMoleculePatchDatabase__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_550.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1030.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_550.svg -> ../html-full/inherit_graph_1030.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/plus.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/plus.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/plus.svg -> ../html-full/plus.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/unique__cptr_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/unique__cptr_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/unique__cptr_8h__incl.svg -> ../html-full/unique__cptr_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/impl__reference__general_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/impl__reference__general_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/impl__reference__general_8h__incl.svg -> ../html-full/impl__reference__general_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/awh__history_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/awh__history_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/awh__history_8h__incl.svg -> ../html-full/awh__history_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_11.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_41.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_11.svg -> ../html-full/inherit_graph_41.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_0.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_19.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_0.svg -> ../html-full/inherit_graph_19.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dataframe_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dataframe_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dataframe_8h__incl.svg -> ../html-full/dataframe_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_232.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_427.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_232.svg -> ../html-full/inherit_graph_427.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1RefDataFilenameMaker-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1RefDataFilenameMaker-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1RefDataFilenameMaker-members.xhtml -> ../html-full/classgmx_1_1test_1_1RefDataFilenameMaker-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classWarningHandler-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classWarningHandler-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classWarningHandler-members.xhtml -> ../html-full/classWarningHandler-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_314.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_543.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_314.svg -> ../html-full/inherit_graph_543.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldTabulated_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldTabulated_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldTabulated_01_4-members.xhtml -> ../html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldTabulated_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_152.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_310.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_152.svg -> ../html-full/inherit_graph_310.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/graph_legend.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/graph_legend.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/graph_legend.xhtml -> ../html-full/graph_legend.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlineprogramcontext_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlineprogramcontext_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlineprogramcontext_8h__incl.svg -> ../html-full/cmdlineprogramcontext_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_75.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_174.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_75.svg -> ../html-full/inherit_graph_174.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_604.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1152.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_604.svg -> ../html-full/inherit_graph_1152.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RocfftInitializer-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RocfftInitializer-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RocfftInitializer-members.xhtml -> ../html-full/classgmx_1_1RocfftInitializer-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSettleWaterTopology-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSettleWaterTopology-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSettleWaterTopology-members.xhtml -> ../html-full/structSettleWaterTopology-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_104.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_241.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_104.svg -> ../html-full/inherit_graph_241.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__xpmelmt.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__xpmelmt.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__xpmelmt.xhtml -> ../html-full/structt__xpmelmt.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_277.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_496.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_277.svg -> ../html-full/inherit_graph_496.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimpleHelpTopic__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimpleHelpTopic__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimpleHelpTopic__inherit__graph.svg -> ../html-full/classgmx_1_1SimpleHelpTopic__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pointers_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pointers_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pointers_8h__incl.svg -> ../html-full/pointers_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_22dfbea999db116fd1efebf9609d6e70_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_22dfbea999db116fd1efebf9609d6e70_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_22dfbea999db116fd1efebf9609d6e70_dep.svg -> ../html-full/dir_22dfbea999db116fd1efebf9609d6e70_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsTypeVisitor.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionsTypeVisitor.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsTypeVisitor.xhtml -> ../html-full/classgmx_1_1OptionsTypeVisitor.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_121.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_266.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_121.svg -> ../html-full/inherit_graph_266.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_226.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_410.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_226.svg -> ../html-full/inherit_graph_410.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_282c80b14554b834a9a7075b84e9e859_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_282c80b14554b834a9a7075b84e9e859_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_282c80b14554b834a9a7075b84e9e859_dep.svg -> ../html-full/dir_282c80b14554b834a9a7075b84e9e859_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EqualCaseInsensitive.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EqualCaseInsensitive.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EqualCaseInsensitive.xhtml -> ../html-full/classgmx_1_1EqualCaseInsensitive.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NoContentsMatch__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1NoContentsMatch__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NoContentsMatch__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1NoContentsMatch__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c3baf0acb816458bdf00c5bd3425f4d5_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_c3baf0acb816458bdf00c5bd3425f4d5_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c3baf0acb816458bdf00c5bd3425f4d5_dep.svg -> ../html-full/dir_c3baf0acb816458bdf00c5bd3425f4d5_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OutputSelector__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OutputSelector__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OutputSelector__inherit__graph.svg -> ../html-full/classgmx_1_1OutputSelector__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_457.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_773.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_457.svg -> ../html-full/inherit_graph_773.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetPrecisionUnSupportedFiles-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetPrecisionUnSupportedFiles-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetPrecisionUnSupportedFiles-members.xhtml -> ../html-full/classgmx_1_1test_1_1SetPrecisionUnSupportedFiles-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_304.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_529.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_304.svg -> ../html-full/inherit_graph_529.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__mdrun__integration__tests.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__mdrun__integration__tests.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__mdrun__integration__tests.svg -> ../html-full/group__module__mdrun__integration__tests.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IFrameConverter-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IFrameConverter-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IFrameConverter-members.xhtml -> ../html-full/classgmx_1_1IFrameConverter-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_212.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_378.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_212.svg -> ../html-full/inherit_graph_378.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_455.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_771.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_455.svg -> ../html-full/inherit_graph_771.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CheckpointHandler-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CheckpointHandler-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CheckpointHandler-members.xhtml -> ../html-full/classgmx_1_1CheckpointHandler-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSimulationGroups__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSimulationGroups__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSimulationGroups__coll__graph.svg -> ../html-full/structSimulationGroups__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LennardJonesCalculator_3_01false_00_01InteractionModifiers_1_1PotShift_01_4.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LennardJonesCalculator_3_01false_00_01InteractionModifiers_1_1PotShift_01_4.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LennardJonesCalculator_3_01false_00_01InteractionModifiers_1_1PotShift_01_4.xhtml -> ../html-full/classgmx_1_1LennardJonesCalculator_3_01false_00_01InteractionModifiers_1_1PotShift_01_4.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_172.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_330.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_172.svg -> ../html-full/inherit_graph_330.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_448.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_762.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_448.svg -> ../html-full/inherit_graph_762.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_532.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_977.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_532.svg -> ../html-full/inherit_graph_977.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1CommandLineTestHelper-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1CommandLineTestHelper-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1CommandLineTestHelper-members.xhtml -> ../html-full/classgmx_1_1test_1_1CommandLineTestHelper-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_62.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_152.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_62.svg -> ../html-full/inherit_graph_152.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_46_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_60_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_46_dark.png -> ../html-full/form_60_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractAverageHistogram__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractAverageHistogram__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractAverageHistogram__inherit__graph.svg -> ../html-full/classgmx_1_1AbstractAverageHistogram__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_564.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1051.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_564.svg -> ../html-full/inherit_graph_1051.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000059_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000059_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000059_000002.xhtml -> ../html-full/dir_000059_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/message__string__collector_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/message__string__collector_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/message__string__collector_8h__incl.svg -> ../html-full/message__string__collector_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumOptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1EnumOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/imd_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/imd_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/imd_8h__incl.svg -> ../html-full/imd_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_125.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_271.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_125.svg -> ../html-full/inherit_graph_271.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetBox__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetBox__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetBox__coll__graph.svg -> ../html-full/classgmx_1_1SetBox__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1IFileMatcher-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1IFileMatcher-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1IFileMatcher-members.xhtml -> ../html-full/classgmx_1_1test_1_1IFileMatcher-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1cf35e38591e8e73a4382cc8c8a3cf37.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_1cf35e38591e8e73a4382cc8c8a3cf37.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1cf35e38591e8e73a4382cc8c8a3cf37.xhtml -> ../html-full/dir_1cf35e38591e8e73a4382cc8c8a3cf37.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classBalanceRegion-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classBalanceRegion-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classBalanceRegion-members.xhtml -> ../html-full/classBalanceRegion-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_ee8b3903a5b832a547d4c24143fdba12_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_ee8b3903a5b832a547d4c24143fdba12_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_ee8b3903a5b832a547d4c24143fdba12_dep.svg -> ../html-full/dir_ee8b3903a5b832a547d4c24143fdba12_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GridDimensions-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1GridDimensions-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GridDimensions-members.xhtml -> ../html-full/structgmx_1_1GridDimensions-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_25.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_60.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_25.svg -> ../html-full/inherit_graph_60.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CommandLineModuleManager-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CommandLineModuleManager-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CommandLineModuleManager-members.xhtml -> ../html-full/classgmx_1_1CommandLineModuleManager-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdDouble.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimdDouble.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdDouble.xhtml -> ../html-full/classgmx_1_1SimdDouble.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/logging_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/logging_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/logging_8h__incl.svg -> ../html-full/logging_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__selection.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__selection.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__selection.svg -> ../html-full/group__module__selection.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1NbnxnPairlistCpu__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1NbnxnPairlistCpu__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1NbnxnPairlistCpu__coll__graph.svg -> ../html-full/structgmx_1_1NbnxnPairlistCpu__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_09141f8584d4385ef272b4a84e5b3373.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_09141f8584d4385ef272b4a84e5b3373.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_09141f8584d4385ef272b4a84e5b3373.xhtml -> ../html-full/dir_09141f8584d4385ef272b4a84e5b3373.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1beec4451a575fca81beb42517047512.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_1beec4451a575fca81beb42517047512.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1beec4451a575fca81beb42517047512.xhtml -> ../html-full/dir_1beec4451a575fca81beb42517047512.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_77.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_177.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_77.svg -> ../html-full/inherit_graph_177.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gputraits__ocl_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gputraits__ocl_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gputraits__ocl_8h__incl.svg -> ../html-full/gputraits__ocl_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UniformIntDistribution_1_1param__type.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UniformIntDistribution_1_1param__type.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UniformIntDistribution_1_1param__type.xhtml -> ../html-full/classgmx_1_1UniformIntDistribution_1_1param__type.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/futil_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/futil_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/futil_8h__incl.svg -> ../html-full/futil_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DomainCommBackward-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DomainCommBackward-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DomainCommBackward-members.xhtml -> ../html-full/classgmx_1_1DomainCommBackward-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1LoggerTestHelper-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1LoggerTestHelper-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1LoggerTestHelper-members.xhtml -> ../html-full/classgmx_1_1test_1_1LoggerTestHelper-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_337.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_575.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_337.svg -> ../html-full/inherit_graph_575.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_39.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_86.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_39.svg -> ../html-full/inherit_graph_86.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/folderopen.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/folderopen.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/folderopen.svg -> ../html-full/folderopen.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__ilist.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__ilist.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__ilist.xhtml -> ../html-full/structt__ilist.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/replicaexchange_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/replicaexchange_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/replicaexchange_8h__incl.svg -> ../html-full/replicaexchange_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetForces__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetForces__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetForces__coll__graph.svg -> ../html-full/classgmx_1_1SetForces__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdFBool.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimdFBool.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdFBool.xhtml -> ../html-full/classgmx_1_1SimdFBool.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/syclutils_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/syclutils_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/syclutils_8h__incl.svg -> ../html-full/syclutils_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MrcDensityMapHeader__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MrcDensityMapHeader__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MrcDensityMapHeader__coll__graph.svg -> ../html-full/structgmx_1_1MrcDensityMapHeader__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/seed_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/seed_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/seed_8h__incl.svg -> ../html-full/seed_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mock__helptopic_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/mock__helptopic_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mock__helptopic_8h__incl.svg -> ../html-full/mock__helptopic_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculePatchDatabase.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structMoleculePatchDatabase.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculePatchDatabase.xhtml -> ../html-full/structMoleculePatchDatabase.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_395.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_662.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_395.svg -> ../html-full/inherit_graph_662.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_328.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_558.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_328.svg -> ../html-full/inherit_graph_558.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/coordinatefile_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/coordinatefile_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/coordinatefile_8h__incl.svg -> ../html-full/coordinatefile_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1ProcessingUnit.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HardwareTopology_1_1ProcessingUnit.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1ProcessingUnit.xhtml -> ../html-full/structgmx_1_1HardwareTopology_1_1ProcessingUnit.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1gmx__cache__protect__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1gmx__cache__protect__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1gmx__cache__protect__t.xhtml -> ../html-full/structgmx_1_1gmx__cache__protect__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_44.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_105.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_44.svg -> ../html-full/inherit_graph_105.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_9819c9c4470e480e08d3e56c84b45715_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_9819c9c4470e480e08d3e56c84b45715_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_9819c9c4470e480e08d3e56c84b45715_dep.svg -> ../html-full/dir_9819c9c4470e480e08d3e56c84b45715_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FlagTest__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1FlagTest__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FlagTest__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1FlagTest__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_f3d3d9b005904145fe397b5d3a7ca8e3_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_f3d3d9b005904145fe397b5d3a7ca8e3_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_f3d3d9b005904145fe397b5d3a7ca8e3_dep.svg -> ../html-full/dir_f3d3d9b005904145fe397b5d3a7ca8e3_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_24_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_24_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_24_dark.png -> ../html-full/form_24_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selection_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/selection_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selection_8h__incl.svg -> ../html-full/selection_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000037_000008.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000037_000008.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000037_000008.xhtml -> ../html-full/dir_000037_000008.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataSimpleHistogramModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataSimpleHistogramModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataSimpleHistogramModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataSimpleHistogramModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesAtomsRedistributedSignal.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MDModulesAtomsRedistributedSignal.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesAtomsRedistributedSignal.xhtml -> ../html-full/structgmx_1_1MDModulesAtomsRedistributedSignal.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdDBool.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimdDBool.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdDBool.xhtml -> ../html-full/classgmx_1_1SimdDBool.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/listoflists_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/listoflists_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/listoflists_8h__incl.svg -> ../html-full/listoflists_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/simulationinput_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/simulationinput_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/simulationinput_8h__incl.svg -> ../html-full/simulationinput_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000087_000052.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000087_000052.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000087_000052.xhtml -> ../html-full/dir_000087_000052.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/state_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/state_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/state_8h__incl.svg -> ../html-full/state_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structFEPStateValue-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structFEPStateValue-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structFEPStateValue-members.xhtml -> ../html-full/structFEPStateValue-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classIListIterator-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classIListIterator-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classIListIterator-members.xhtml -> ../html-full/classIListIterator-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetVelocities__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetVelocities__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetVelocities__inherit__graph.svg -> ../html-full/classgmx_1_1SetVelocities__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InconsistentInputError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InconsistentInputError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InconsistentInputError__coll__graph.svg -> ../html-full/classgmx_1_1InconsistentInputError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_41.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_88.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_41.svg -> ../html-full/inherit_graph_88.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ExponentialDistribution_1_1param__type.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ExponentialDistribution_1_1param__type.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ExponentialDistribution_1_1param__type.xhtml -> ../html-full/classgmx_1_1ExponentialDistribution_1_1param__type.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classhistory__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classhistory__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classhistory__t-members.xhtml -> ../html-full/classhistory__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UniformIntDistribution-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UniformIntDistribution-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UniformIntDistribution-members.xhtml -> ../html-full/classgmx_1_1UniformIntDistribution-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpu__utils_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpu__utils_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpu__utils_8h__incl.svg -> ../html-full/gpu__utils_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1AnalyticalSplineTableInput.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1AnalyticalSplineTableInput.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1AnalyticalSplineTableInput.xhtml -> ../html-full/structgmx_1_1AnalyticalSplineTableInput.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ioutputadapter_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/ioutputadapter_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ioutputadapter_8h__incl.svg -> ../html-full/ioutputadapter_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_13.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_44.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_13.svg -> ../html-full/inherit_graph_44.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Package.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HardwareTopology_1_1Package.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Package.xhtml -> ../html-full/structgmx_1_1HardwareTopology_1_1Package.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gputraits__sycl_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gputraits__sycl_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gputraits__sycl_8h__incl.svg -> ../html-full/gputraits__sycl_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000106_000069.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000106_000069.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000106_000069.xhtml -> ../html-full/dir_000106_000069.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringCompare.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringCompare.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringCompare.xhtml -> ../html-full/classgmx_1_1StringCompare.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MappedUnionFinder.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MappedUnionFinder.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MappedUnionFinder.xhtml -> ../html-full/classgmx_1_1MappedUnionFinder.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlinemodule_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlinemodule_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlinemodule_8h__incl.svg -> ../html-full/cmdlinemodule_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ClfftInitializer-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ClfftInitializer-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ClfftInitializer-members.xhtml -> ../html-full/classgmx_1_1ClfftInitializer-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_d01c07398b4254f96a7150c96b79b270.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_d01c07398b4254f96a7150c96b79b270.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_d01c07398b4254f96a7150c96b79b270.xhtml -> ../html-full/dir_d01c07398b4254f96a7150c96b79b270.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/physicalnodecommunicator_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/physicalnodecommunicator_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/physicalnodecommunicator_8h__incl.svg -> ../html-full/physicalnodecommunicator_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_584.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1099.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_584.svg -> ../html-full/inherit_graph_1099.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpueventsynchronizer__helpers_8cpp__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpueventsynchronizer__helpers_8cpp__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpueventsynchronizer__helpers_8cpp__incl.svg -> ../html-full/gpueventsynchronizer__helpers_8cpp__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataModuleParallel-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataModuleParallel-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataModuleParallel-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataModuleParallel-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000171_000008.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000171_000008.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000171_000008.xhtml -> ../html-full/dir_000171_000008.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PotentialPointData-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PotentialPointData-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PotentialPointData-members.xhtml -> ../html-full/classgmx_1_1PotentialPointData-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesWriteCheckpointData.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MDModulesWriteCheckpointData.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesWriteCheckpointData.xhtml -> ../html-full/structgmx_1_1MDModulesWriteCheckpointData.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/average_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/average_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/average_8h__incl.svg -> ../html-full/average_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpueventsynchronizer_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpueventsynchronizer_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpueventsynchronizer_8h__incl.svg -> ../html-full/gpueventsynchronizer_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_563.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1049.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_563.svg -> ../html-full/inherit_graph_1049.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_474.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_860.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_474.svg -> ../html-full/inherit_graph_860.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeValueBuilder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1KeyValueTreeValueBuilder-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeValueBuilder-members.xhtml -> ../html-full/classgmx_1_1KeyValueTreeValueBuilder-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1SelectionOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_313.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_542.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_313.svg -> ../html-full/inherit_graph_542.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AnalysisDataTestFixture-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1AnalysisDataTestFixture-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AnalysisDataTestFixture-members.xhtml -> ../html-full/classgmx_1_1test_1_1AnalysisDataTestFixture-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/atominfo_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/atominfo_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/atominfo_8h__incl.svg -> ../html-full/atominfo_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_143.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_300.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_143.svg -> ../html-full/inherit_graph_300.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000120_000022.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000120_000022.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000120_000022.xhtml -> ../html-full/dir_000120_000022.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectionoptionbehavior_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/selectionoptionbehavior_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectionoptionbehavior_8h__incl.svg -> ../html-full/selectionoptionbehavior_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuregiontimer_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpuregiontimer_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuregiontimer_8h.xhtml -> ../html-full/gpuregiontimer_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_397.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_664.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_397.svg -> ../html-full/inherit_graph_664.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_7.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_7.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_7.png -> ../html-full/form_7.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_558.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1040.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_558.svg -> ../html-full/inherit_graph_1040.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/threefry_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/threefry_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/threefry_8h__incl.svg -> ../html-full/threefry_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_130.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_280.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_130.svg -> ../html-full/inherit_graph_280.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_d7a8cfe5a4a9a220f003dbc4ba202e38_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_d7a8cfe5a4a9a220f003dbc4ba202e38_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_d7a8cfe5a4a9a220f003dbc4ba202e38_dep.svg -> ../html-full/dir_d7a8cfe5a4a9a220f003dbc4ba202e38_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_11.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_11.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_11.svg -> ../html-full/msc_inline_mscgraph_11.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculePatch-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structMoleculePatch-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculePatch-members.xhtml -> ../html-full/structMoleculePatch-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64Fast__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64Fast__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64Fast__coll__graph.svg -> ../html-full/classgmx_1_1ThreeFry2x64Fast__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_524.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_964.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_524.svg -> ../html-full/inherit_graph_964.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c0cf0fe0f6109acd05f931add0b1fc8d_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_c0cf0fe0f6109acd05f931add0b1fc8d_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c0cf0fe0f6109acd05f931add0b1fc8d_dep.svg -> ../html-full/dir_c0cf0fe0f6109acd05f931add0b1fc8d_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextInputFile-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextInputFile-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextInputFile-members.xhtml -> ../html-full/classgmx_1_1TextInputFile-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_46.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_60.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_46.png -> ../html-full/form_60.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataModuleSerial__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataModuleSerial__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataModuleSerial__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataModuleSerial__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__stream_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/device__stream_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__stream_8h__incl.svg -> ../html-full/device__stream_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/handlerestart_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/handlerestart_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/handlerestart_8h__incl.svg -> ../html-full/handlerestart_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/arrayrefwithpadding_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/arrayrefwithpadding_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/arrayrefwithpadding_8h__incl.svg -> ../html-full/arrayrefwithpadding_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TextFileMatch__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TextFileMatch__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TextFileMatch__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1TextFileMatch__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nbnxm__enums_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nbnxm__enums_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nbnxm__enums_8h__incl.svg -> ../html-full/nbnxm__enums_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ModuleTest__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ModuleTest__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ModuleTest__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1ModuleTest__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_79.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_179.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_79.svg -> ../html-full/inherit_graph_179.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_414.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_702.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_414.svg -> ../html-full/inherit_graph_702.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1CommandLine-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1CommandLine-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1CommandLine-members.xhtml -> ../html-full/classgmx_1_1test_1_1CommandLine-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_194.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_353.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_194.svg -> ../html-full/inherit_graph_353.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000053_000028.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000053_000028.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000053_000028.xhtml -> ../html-full/dir_000053_000028.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tab_s.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tab_s.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tab_s.png -> ../html-full/tab_s.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1DensityFittingModuleInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1DensityFittingModuleInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1DensityFittingModuleInfo-members.xhtml -> ../html-full/structgmx_1_1DensityFittingModuleInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ICommandLineOptionsModuleSettings-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ICommandLineOptionsModuleSettings-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ICommandLineOptionsModuleSettings-members.xhtml -> ../html-full/classgmx_1_1ICommandLineOptionsModuleSettings-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__program_01_4__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__program_01_4__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__program_01_4__inherit__graph.svg -> ../html-full/structgmx_1_1OpenClTraits_3_01cl__program_01_4__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1ExponentialMovingAverageState.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1ExponentialMovingAverageState.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1ExponentialMovingAverageState.xhtml -> ../html-full/structgmx_1_1ExponentialMovingAverageState.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlineparser_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlineparser_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlineparser_8h__incl.svg -> ../html-full/cmdlineparser_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_func.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_func.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_func.xhtml -> ../html-full/namespacemembers_func.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_76.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_176.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_76.svg -> ../html-full/inherit_graph_176.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataParallelOptions-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataParallelOptions-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataParallelOptions-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataParallelOptions-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1EnsembleTemperature-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1EnsembleTemperature-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1EnsembleTemperature-members.xhtml -> ../html-full/structgmx_1_1EnsembleTemperature-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/open.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/open.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/open.png -> ../html-full/open.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1StringTestBase-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1StringTestBase-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1StringTestBase-members.xhtml -> ../html-full/classgmx_1_1test_1_1StringTestBase-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_15.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_15.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_15.png -> ../html-full/form_15.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000051_000008.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000051_000008.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000051_000008.xhtml -> ../html-full/dir_000051_000008.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000056_000052.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000056_000052.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000056_000052.xhtml -> ../html-full/dir_000056_000052.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_0ab95ba374ced1ab8f2104a2631bbc0c_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_0ab95ba374ced1ab8f2104a2631bbc0c_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_0ab95ba374ced1ab8f2104a2631bbc0c_dep.svg -> ../html-full/dir_0ab95ba374ced1ab8f2104a2631bbc0c_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_244.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_439.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_244.svg -> ../html-full/inherit_graph_439.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOutputAdapter__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOutputAdapter__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOutputAdapter__inherit__graph.svg -> ../html-full/classgmx_1_1IOutputAdapter__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Device-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HardwareTopology_1_1Device-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Device-members.xhtml -> ../html-full/structgmx_1_1HardwareTopology_1_1Device-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPreprocessResidue__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structPreprocessResidue__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPreprocessResidue__coll__graph.svg -> ../html-full/structPreprocessResidue__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_4.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_4.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_4.svg -> ../html-full/msc_inline_mscgraph_4.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_3d71ad7d27d849c1edfa7e85354eafed_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_3d71ad7d27d849c1edfa7e85354eafed_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_3d71ad7d27d849c1edfa7e85354eafed_dep.svg -> ../html-full/dir_3d71ad7d27d849c1edfa7e85354eafed_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__coordinateio.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__coordinateio.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__coordinateio.svg -> ../html-full/group__module__coordinateio.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_156.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_314.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_156.svg -> ../html-full/inherit_graph_314.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_4.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_4.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_4.png -> ../html-full/form_4.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/settimestep_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/settimestep_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/settimestep_8h__incl.svg -> ../html-full/settimestep_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ModularSimulatorError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ModularSimulatorError__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ModularSimulatorError__inherit__graph.svg -> ../html-full/classgmx_1_1ModularSimulatorError__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1EnergyFunctionProperties-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1EnergyFunctionProperties-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1EnergyFunctionProperties-members.xhtml -> ../html-full/structgmx_1_1EnergyFunctionProperties-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_051edbf3de11cf568168f65483ae264b.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_051edbf3de11cf568168f65483ae264b.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_051edbf3de11cf568168f65483ae264b.xhtml -> ../html-full/dir_051edbf3de11cf568168f65483ae264b.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InconsistentInputError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InconsistentInputError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InconsistentInputError-members.xhtml -> ../html-full/classgmx_1_1InconsistentInputError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdDIBool.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimdDIBool.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdDIBool.xhtml -> ../html-full/classgmx_1_1SimdDIBool.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000111_000052.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000111_000052.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000111_000052.xhtml -> ../html-full/dir_000111_000052.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionBehavior__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionBehavior__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionBehavior__inherit__graph.svg -> ../html-full/classgmx_1_1SelectionOptionBehavior__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_f3f8e47af59009948d5f1b9bd8d0d1fc_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_f3f8e47af59009948d5f1b9bd8d0d1fc_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_f3f8e47af59009948d5f1b9bd8d0d1fc_dep.svg -> ../html-full/dir_f3f8e47af59009948d5f1b9bd8d0d1fc_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1no__delete-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1no__delete-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1no__delete-members.xhtml -> ../html-full/structgmx_1_1no__delete-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_341.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_581.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_341.svg -> ../html-full/inherit_graph_581.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_190.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_350.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_190.svg -> ../html-full/inherit_graph_350.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/checkpointdata_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/checkpointdata_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/checkpointdata_8h__incl.svg -> ../html-full/checkpointdata_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataDisplacementModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataDisplacementModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataDisplacementModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataDisplacementModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumClassSuitsEnumerationArray-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumClassSuitsEnumerationArray-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumClassSuitsEnumerationArray-members.xhtml -> ../html-full/classgmx_1_1EnumClassSuitsEnumerationArray-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pairlist__tuning_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pairlist__tuning_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pairlist__tuning_8h__incl.svg -> ../html-full/pairlist__tuning_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000000_000169.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000000_000169.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000000_000169.xhtml -> ../html-full/dir_000000_000169.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structIndexGroup.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structIndexGroup.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structIndexGroup.xhtml -> ../html-full/structIndexGroup.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextOutputFile-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextOutputFile-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextOutputFile-members.xhtml -> ../html-full/classgmx_1_1TextOutputFile-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_293.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_513.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_293.svg -> ../html-full/inherit_graph_513.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_233.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_428.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_233.svg -> ../html-full/inherit_graph_428.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_49e56c817e5e54854c35e136979f97ca.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_49e56c817e5e54854c35e136979f97ca.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_49e56c817e5e54854c35e136979f97ca.xhtml -> ../html-full/dir_49e56c817e5e54854c35e136979f97ca.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_refdata.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/page_refdata.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_refdata.xhtml -> ../html-full/page_refdata.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IExecutableEnvironment-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IExecutableEnvironment-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IExecutableEnvironment-members.xhtml -> ../html-full/classgmx_1_1IExecutableEnvironment-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000020_000169.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000020_000169.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000020_000169.xhtml -> ../html-full/dir_000020_000169.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_36.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_83.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_36.svg -> ../html-full/inherit_graph_83.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_f8cc18df0b24beefa155361cd440dcf3.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_f8cc18df0b24beefa155361cd440dcf3.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_f8cc18df0b24beefa155361cd440dcf3.xhtml -> ../html-full/dir_f8cc18df0b24beefa155361cd440dcf3.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceProviderInput-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceProviderInput-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceProviderInput-members.xhtml -> ../html-full/classgmx_1_1ForceProviderInput-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/sycl__kernel__utils_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/sycl__kernel__utils_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/sycl__kernel__utils_8h__incl.svg -> ../html-full/sycl__kernel__utils_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000100_000156.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000100_000156.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000100_000156.xhtml -> ../html-full/dir_000100_000156.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000021_000003.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000021_000003.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000021_000003.xhtml -> ../html-full/dir_000021_000003.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000170_000008.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000170_000008.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000170_000008.xhtml -> ../html-full/dir_000170_000008.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/path_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/path_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/path_8h__incl.svg -> ../html-full/path_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NormalDistribution_1_1param__type.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NormalDistribution_1_1param__type.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NormalDistribution_1_1param__type.xhtml -> ../html-full/classgmx_1_1NormalDistribution_1_1param__type.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraitsBase.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraitsBase.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraitsBase.xhtml -> ../html-full/structgmx_1_1OpenClTraitsBase.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NonbondedBenchmarkInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NonbondedBenchmarkInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NonbondedBenchmarkInfo-members.xhtml -> ../html-full/classgmx_1_1NonbondedBenchmarkInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPreprocessResidue-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structPreprocessResidue-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPreprocessResidue-members.xhtml -> ../html-full/structPreprocessResidue-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisNeighborhoodPositions.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisNeighborhoodPositions.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisNeighborhoodPositions.xhtml -> ../html-full/classgmx_1_1AnalysisNeighborhoodPositions.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structDeviceInformation__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structDeviceInformation__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structDeviceInformation__coll__graph.svg -> ../html-full/structDeviceInformation__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__ewald.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__ewald.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__ewald.svg -> ../html-full/group__module__ewald.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesCheckpointReadingBroadcast.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MDModulesCheckpointReadingBroadcast.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesCheckpointReadingBroadcast.xhtml -> ../html-full/structgmx_1_1MDModulesCheckpointReadingBroadcast.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000093.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000025_000093.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000093.xhtml -> ../html-full/dir_000025_000093.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TabulatedNormalDistribution_1_1param__type.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TabulatedNormalDistribution_1_1param__type.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TabulatedNormalDistribution_1_1param__type.xhtml -> ../html-full/classgmx_1_1TabulatedNormalDistribution_1_1param__type.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DoubleOptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DoubleOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DoubleOptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1DoubleOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_571.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1077.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_571.svg -> ../html-full/inherit_graph_1077.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_187.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_347.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_187.svg -> ../html-full/inherit_graph_347.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1HaloExchange-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1HaloExchange-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1HaloExchange-members.xhtml -> ../html-full/classgmx_1_1HaloExchange-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_225.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_409.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_225.svg -> ../html-full/inherit_graph_409.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DensitySimilarityMeasure-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DensitySimilarityMeasure-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DensitySimilarityMeasure-members.xhtml -> ../html-full/classgmx_1_1DensitySimilarityMeasure-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BasicVector.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BasicVector.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BasicVector.xhtml -> ../html-full/classgmx_1_1BasicVector.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuregiontimer__ocl_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpuregiontimer__ocl_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuregiontimer__ocl_8h__incl.svg -> ../html-full/gpuregiontimer__ocl_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_15.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_48.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_15.svg -> ../html-full/inherit_graph_48.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_100.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_232.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_100.svg -> ../html-full/inherit_graph_232.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dot_inline_dotgraph_3.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dot_inline_dotgraph_3.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dot_inline_dotgraph_3.svg -> ../html-full/dot_inline_dotgraph_3.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64-members.xhtml -> ../html-full/classgmx_1_1ThreeFry2x64-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_377.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_639.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_377.svg -> ../html-full/inherit_graph_639.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ResetHandler-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ResetHandler-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ResetHandler-members.xhtml -> ../html-full/classgmx_1_1ResetHandler-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_mdmodules.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/page_mdmodules.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_mdmodules.xhtml -> ../html-full/page_mdmodules.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ProcessFrameConversion__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ProcessFrameConversion__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ProcessFrameConversion__coll__graph.svg -> ../html-full/classgmx_1_1ProcessFrameConversion__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimdDoubleTag.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SimdDoubleTag.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimdDoubleTag.xhtml -> ../html-full/structgmx_1_1SimdDoubleTag.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_158ed0353e38094d0c19cad32861aa24_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_158ed0353e38094d0c19cad32861aa24_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_158ed0353e38094d0c19cad32861aa24_dep.svg -> ../html-full/dir_158ed0353e38094d0c19cad32861aa24_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationSignal.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationSignal.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationSignal.xhtml -> ../html-full/classgmx_1_1SimulationSignal.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionManager__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionManager__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionManager__coll__graph.svg -> ../html-full/classgmx_1_1SelectionOptionManager__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000022_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000022_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000022_000002.xhtml -> ../html-full/dir_000022_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MDLogger.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MDLogger.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MDLogger.xhtml -> ../html-full/classgmx_1_1MDLogger.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/programcontext_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/programcontext_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/programcontext_8h__incl.svg -> ../html-full/programcontext_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceWithShiftForces-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceWithShiftForces-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceWithShiftForces-members.xhtml -> ../html-full/classgmx_1_1ForceWithShiftForces-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetForces-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetForces-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetForces-members.xhtml -> ../html-full/classgmx_1_1SetForces-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NoTextMatch__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1NoTextMatch__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NoTextMatch__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1NoTextMatch__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_127.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_277.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_127.svg -> ../html-full/inherit_graph_277.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_323.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_552.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_323.svg -> ../html-full/inherit_graph_552.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DomainPairComm-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DomainPairComm-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DomainPairComm-members.xhtml -> ../html-full/classgmx_1_1DomainPairComm-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/filenameoptionmanager_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/filenameoptionmanager_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/filenameoptionmanager_8h__incl.svg -> ../html-full/filenameoptionmanager_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_de13c8102fdf6675feef765f04939cef_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_de13c8102fdf6675feef765f04939cef_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_de13c8102fdf6675feef765f04939cef_dep.svg -> ../html-full/dir_de13c8102fdf6675feef765f04939cef_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_113.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_251.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_113.svg -> ../html-full/inherit_graph_251.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__molblock__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__molblock__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__molblock__t.xhtml -> ../html-full/structgmx__molblock__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000061_000162.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000061_000162.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000061_000162.xhtml -> ../html-full/dir_000061_000162.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000091_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000091_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000091_000002.xhtml -> ../html-full/dir_000091_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ExponentialDistribution.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ExponentialDistribution.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ExponentialDistribution.xhtml -> ../html-full/classgmx_1_1ExponentialDistribution.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FloatingPointDifference-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1FloatingPointDifference-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FloatingPointDifference-members.xhtml -> ../html-full/classgmx_1_1test_1_1FloatingPointDifference-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1CommandLineTestBase-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1CommandLineTestBase-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1CommandLineTestBase-members.xhtml -> ../html-full/classgmx_1_1test_1_1CommandLineTestBase-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__enerdata__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__enerdata__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__enerdata__t.xhtml -> ../html-full/structgmx__enerdata__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_150.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_308.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_150.svg -> ../html-full/inherit_graph_308.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_4b325a1c4aa1a0d0d08bd093b4d6ad41_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_4b325a1c4aa1a0d0d08bd093b4d6ad41_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_4b325a1c4aa1a0d0d08bd093b4d6ad41_dep.svg -> ../html-full/dir_4b325a1c4aa1a0d0d08bd093b4d6ad41_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_27_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_29_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_27_dark.png -> ../html-full/form_29_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/uniformrealdistribution_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/uniformrealdistribution_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/uniformrealdistribution_8h__incl.svg -> ../html-full/uniformrealdistribution_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_60.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_150.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_60.svg -> ../html-full/inherit_graph_150.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ioptionscontainer_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/ioptionscontainer_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ioptionscontainer_8h__incl.svg -> ../html-full/ioptionscontainer_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classForeignLambdaTerms.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classForeignLambdaTerms.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classForeignLambdaTerms.xhtml -> ../html-full/classForeignLambdaTerms.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000068_000066.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000068_000066.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000068_000066.xhtml -> ../html-full/dir_000068_000066.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetForceUnSupportedFiles-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetForceUnSupportedFiles-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetForceUnSupportedFiles-members.xhtml -> ../html-full/classgmx_1_1test_1_1SetForceUnSupportedFiles-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000061_000068.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000061_000068.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000061_000068.xhtml -> ../html-full/dir_000061_000068.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/hostallocator_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/hostallocator_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/hostallocator_8h__incl.svg -> ../html-full/hostallocator_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__filenm.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__filenm.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__filenm.xhtml -> ../html-full/structt__filenm.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_222.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_394.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_222.svg -> ../html-full/inherit_graph_394.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classStringTableBuilder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classStringTableBuilder-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classStringTableBuilder-members.xhtml -> ../html-full/classStringTableBuilder-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_51.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_138.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_51.svg -> ../html-full/inherit_graph_138.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000018_000100.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000018_000100.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000018_000100.xhtml -> ../html-full/dir_000018_000100.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_372.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_634.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_372.svg -> ../html-full/inherit_graph_634.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mdmodulesnotifier_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/mdmodulesnotifier_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mdmodulesnotifier_8h__incl.svg -> ../html-full/mdmodulesnotifier_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/outputselector_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/outputselector_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/outputselector_8h__incl.svg -> ../html-full/outputselector_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000046_000071.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000046_000071.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000046_000071.xhtml -> ../html-full/dir_000046_000071.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1PairsearchWork-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1PairsearchWork-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1PairsearchWork-members.xhtml -> ../html-full/structgmx_1_1PairsearchWork-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_70.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_165.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_70.svg -> ../html-full/inherit_graph_165.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetForceUnSupportedFiles__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetForceUnSupportedFiles__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetForceUnSupportedFiles__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1SetForceUnSupportedFiles__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000037_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000037_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000037_000002.xhtml -> ../html-full/dir_000037_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_291.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_511.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_291.svg -> ../html-full/inherit_graph_511.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_14.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_46.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_14.svg -> ../html-full/inherit_graph_46.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_398.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_665.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_398.svg -> ../html-full/inherit_graph_665.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextWriter-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextWriter-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextWriter-members.xhtml -> ../html-full/classgmx_1_1TextWriter-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringOptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1StringOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ElementNotFoundError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ElementNotFoundError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ElementNotFoundError__coll__graph.svg -> ../html-full/classgmx_1_1ElementNotFoundError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/exponentialmovingaverage_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/exponentialmovingaverage_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/exponentialmovingaverage_8h__incl.svg -> ../html-full/exponentialmovingaverage_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classAtomIterator.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classAtomIterator.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classAtomIterator.xhtml -> ../html-full/classAtomIterator.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_onlinehelp.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/page_onlinehelp.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_onlinehelp.xhtml -> ../html-full/page_onlinehelp.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/position_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/position_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/position_8h__incl.svg -> ../html-full/position_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_280.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_501.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_280.svg -> ../html-full/inherit_graph_501.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1detail_1_1FormatterVariant-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1test_1_1detail_1_1FormatterVariant-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1detail_1_1FormatterVariant-members.xhtml -> ../html-full/structgmx_1_1test_1_1detail_1_1FormatterVariant-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpu__utils__hip_8cpp.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpu__utils__hip_8cpp.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpu__utils__hip_8cpp.xhtml -> ../html-full/gpu__utils__hip_8cpp.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gromacs_2mdrunutility_2freeenergy_8cpp__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gromacs_2mdrunutility_2freeenergy_8cpp__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gromacs_2mdrunutility_2freeenergy_8cpp__incl.svg -> ../html-full/gromacs_2mdrunutility_2freeenergy_8cpp__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UniformRealDistribution_1_1param__type.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UniformRealDistribution_1_1param__type.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UniformRealDistribution_1_1param__type.xhtml -> ../html-full/classgmx_1_1UniformRealDistribution_1_1param__type.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ParallelConsistencyError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ParallelConsistencyError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ParallelConsistencyError__inherit__graph.svg -> ../html-full/classgmx_1_1ParallelConsistencyError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationWorkload-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationWorkload-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationWorkload-members.xhtml -> ../html-full/classgmx_1_1SimulationWorkload-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_13.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_13.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_13.png -> ../html-full/form_13.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000095_000071.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000095_000071.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000095_000071.xhtml -> ../html-full/dir_000095_000071.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_408.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_692.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_408.svg -> ../html-full/inherit_graph_692.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__modularsimulator.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__modularsimulator.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__modularsimulator.svg -> ../html-full/group__module__modularsimulator.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PackedJClusterList-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PackedJClusterList-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PackedJClusterList-members.xhtml -> ../html-full/classgmx_1_1PackedJClusterList-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_48.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_136.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_48.svg -> ../html-full/inherit_graph_136.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000101_000096.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000101_000096.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000101_000096.xhtml -> ../html-full/dir_000101_000096.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__nblist_1_1IEntry-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__nblist_1_1IEntry-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__nblist_1_1IEntry-members.xhtml -> ../html-full/structt__nblist_1_1IEntry-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/requirements_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/requirements_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/requirements_8h__incl.svg -> ../html-full/requirements_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AllocatorTest-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1AllocatorTest-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AllocatorTest-members.xhtml -> ../html-full/classgmx_1_1test_1_1AllocatorTest-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ienergyanalysis_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/ienergyanalysis_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ienergyanalysis_8h__incl.svg -> ../html-full/ienergyanalysis_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsVisitor-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionsVisitor-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsVisitor-members.xhtml -> ../html-full/classgmx_1_1OptionsVisitor-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_383.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_645.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_383.svg -> ../html-full/inherit_graph_645.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_510.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_944.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_510.svg -> ../html-full/inherit_graph_944.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_409.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_693.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_409.svg -> ../html-full/inherit_graph_693.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1RefDataFilenameMaker.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1RefDataFilenameMaker.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1RefDataFilenameMaker.xhtml -> ../html-full/classgmx_1_1test_1_1RefDataFilenameMaker.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetPrecisionSupportedFiles-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetPrecisionSupportedFiles-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetPrecisionSupportedFiles-members.xhtml -> ../html-full/classgmx_1_1test_1_1SetPrecisionSupportedFiles-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Core.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HardwareTopology_1_1Core.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Core.xhtml -> ../html-full/structgmx_1_1HardwareTopology_1_1Core.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000023_000061.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000023_000061.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000023_000061.xhtml -> ../html-full/dir_000023_000061.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ana__pos__t__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__ana__pos__t__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ana__pos__t__coll__graph.svg -> ../html-full/structgmx__ana__pos__t__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RepeatingOptionSection__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSection__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RepeatingOptionSection__coll__graph.svg -> ../html-full/classgmx_1_1RepeatingOptionSection__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BoxDeformationHandle-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BoxDeformationHandle-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BoxDeformationHandle-members.xhtml -> ../html-full/classgmx_1_1BoxDeformationHandle-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1compat_1_1not__null-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1compat_1_1not__null-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1compat_1_1not__null-members.xhtml -> ../html-full/classgmx_1_1compat_1_1not__null-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000024_000100.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000024_000100.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000024_000100.xhtml -> ../html-full/dir_000024_000100.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_13_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_13_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_13_dark.png -> ../html-full/form_13_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_595.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1124.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_595.svg -> ../html-full/inherit_graph_1124.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nrjac_8cpp.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nrjac_8cpp.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nrjac_8cpp.xhtml -> ../html-full/nrjac_8cpp.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1NbnxmPairlistCpuWork_1_1IClusterData-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1NbnxmPairlistCpuWork_1_1IClusterData-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1NbnxmPairlistCpuWork_1_1IClusterData-members.xhtml -> ../html-full/structgmx_1_1NbnxmPairlistCpuWork_1_1IClusterData-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MrcDensitySkewData.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MrcDensitySkewData.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MrcDensitySkewData.xhtml -> ../html-full/structgmx_1_1MrcDensitySkewData.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__enerdata__t__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__enerdata__t__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__enerdata__t__coll__graph.svg -> ../html-full/structgmx__enerdata__t__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CommandLineHelpWriter-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CommandLineHelpWriter-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CommandLineHelpWriter-members.xhtml -> ../html-full/classgmx_1_1CommandLineHelpWriter-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GromacsException-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1GromacsException-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GromacsException-members.xhtml -> ../html-full/classgmx_1_1GromacsException-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/enumerationhelpers_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/enumerationhelpers_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/enumerationhelpers_8h__incl.svg -> ../html-full/enumerationhelpers_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1EdrOutputFilename-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1EdrOutputFilename-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1EdrOutputFilename-members.xhtml -> ../html-full/structgmx_1_1EdrOutputFilename-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_511.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_945.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_511.svg -> ../html-full/inherit_graph_945.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1ForceSwitch_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1ForceSwitch_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1ForceSwitch_01_4-members.xhtml -> ../html-full/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1ForceSwitch_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UniformRealDistribution_1_1param__type-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UniformRealDistribution_1_1param__type-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UniformRealDistribution_1_1param__type-members.xhtml -> ../html-full/classgmx_1_1UniformRealDistribution_1_1param__type-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_488.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_889.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_488.svg -> ../html-full/inherit_graph_889.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__program_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__program_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__program_01_4-members.xhtml -> ../html-full/structgmx_1_1OpenClTraits_3_01cl__program_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_61.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_151.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_61.svg -> ../html-full/inherit_graph_151.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_142.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_299.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_142.svg -> ../html-full/inherit_graph_299.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_85.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_203.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_85.svg -> ../html-full/inherit_graph_203.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1PlanSetupData-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1PlanSetupData-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1PlanSetupData-members.xhtml -> ../html-full/structgmx_1_1PlanSetupData-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mrcdensitymap_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/mrcdensitymap_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mrcdensitymap_8h__incl.svg -> ../html-full/mrcdensitymap_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/doxygen.css -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/doxygen.css changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/doxygen.css -> ../html-full/doxygen.css absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classekinstate__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classekinstate__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classekinstate__t.xhtml -> ../html-full/classekinstate__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsIterator-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionsIterator-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsIterator-members.xhtml -> ../html-full/classgmx_1_1OptionsIterator-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TopologyData.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TopologyData.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TopologyData.xhtml -> ../html-full/classgmx_1_1TopologyData.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_463.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_781.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_463.svg -> ../html-full/inherit_graph_781.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/textwriter_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/textwriter_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/textwriter_8h.xhtml -> ../html-full/textwriter_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPpRanks-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structPpRanks-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPpRanks-members.xhtml -> ../html-full/structPpRanks-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1EnergyNameUnit-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1EnergyNameUnit-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1EnergyNameUnit-members.xhtml -> ../html-full/structgmx_1_1EnergyNameUnit-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structNumPmeDomains-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structNumPmeDomains-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structNumPmeDomains-members.xhtml -> ../html-full/structNumPmeDomains-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__sparsematrix.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__sparsematrix.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__sparsematrix.xhtml -> ../html-full/structgmx__sparsematrix.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_785d6d0c2c6073a66ffd258f1b901773.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_785d6d0c2c6073a66ffd258f1b901773.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_785d6d0c2c6073a66ffd258f1b901773.xhtml -> ../html-full/dir_785d6d0c2c6073a66ffd258f1b901773.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IFileInputRedirector-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IFileInputRedirector-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IFileInputRedirector-members.xhtml -> ../html-full/classgmx_1_1IFileInputRedirector-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_80b5f348cc1a3cb0c1acdffffc165c01_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_80b5f348cc1a3cb0c1acdffffc165c01_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_80b5f348cc1a3cb0c1acdffffc165c01_dep.svg -> ../html-full/dir_80b5f348cc1a3cb0c1acdffffc165c01_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/electricfield_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/electricfield_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/electricfield_8h__incl.svg -> ../html-full/electricfield_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_326.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_556.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_326.svg -> ../html-full/inherit_graph_556.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_472.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_858.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_472.svg -> ../html-full/inherit_graph_858.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nbnxm_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nbnxm_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nbnxm_8h__incl.svg -> ../html-full/nbnxm_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1VirtualSitesHandler-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1VirtualSitesHandler-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1VirtualSitesHandler-members.xhtml -> ../html-full/classgmx_1_1VirtualSitesHandler-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetVelocitySupportedFiles__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetVelocitySupportedFiles__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetVelocitySupportedFiles__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1SetVelocitySupportedFiles__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ana__pos__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__ana__pos__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ana__pos__t-members.xhtml -> ../html-full/structgmx__ana__pos__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculeInformation__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structMoleculeInformation__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculeInformation__coll__graph.svg -> ../html-full/structMoleculeInformation__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileIOError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileIOError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileIOError-members.xhtml -> ../html-full/classgmx_1_1FileIOError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractOptionSectionHandle__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractOptionSectionHandle__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractOptionSectionHandle__coll__graph.svg -> ../html-full/classgmx_1_1AbstractOptionSectionHandle__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_22.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_22.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_22.png -> ../html-full/form_22.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/hsimd__declarations_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/hsimd__declarations_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/hsimd__declarations_8h__incl.svg -> ../html-full/hsimd__declarations_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__onlinehelp.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__onlinehelp.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__onlinehelp.svg -> ../html-full/group__module__onlinehelp.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_432.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_746.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_432.svg -> ../html-full/inherit_graph_746.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/valuestore_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/valuestore_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/valuestore_8h__incl.svg -> ../html-full/valuestore_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/long__range__correction_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/long__range__correction_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/long__range__correction_8h__incl.svg -> ../html-full/long__range__correction_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ListOfLists-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ListOfLists-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ListOfLists-members.xhtml -> ../html-full/classgmx_1_1ListOfLists-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000095_000014.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000095_000014.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000095_000014.xhtml -> ../html-full/dir_000095_000014.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GpuTaskAssignmentsBuilder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1GpuTaskAssignmentsBuilder-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GpuTaskAssignmentsBuilder-members.xhtml -> ../html-full/classgmx_1_1GpuTaskAssignmentsBuilder-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ExceptionInitializer-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ExceptionInitializer-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ExceptionInitializer-members.xhtml -> ../html-full/classgmx_1_1ExceptionInitializer-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_164.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_322.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_164.svg -> ../html-full/inherit_graph_322.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_105.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_242.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_105.svg -> ../html-full/inherit_graph_242.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_af3696197bf82a93bf282a2e5bb38332.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_af3696197bf82a93bf282a2e5bb38332.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_af3696197bf82a93bf282a2e5bb38332.xhtml -> ../html-full/dir_af3696197bf82a93bf282a2e5bb38332.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_69.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_160.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_69.svg -> ../html-full/inherit_graph_160.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_298.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_518.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_298.svg -> ../html-full/inherit_graph_518.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_33_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_35_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_33_dark.png -> ../html-full/form_35_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IdentityFormatter.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IdentityFormatter.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IdentityFormatter.xhtml -> ../html-full/classgmx_1_1IdentityFormatter.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ifunc_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/ifunc_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ifunc_8h__incl.svg -> ../html-full/ifunc_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectionfileoption_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/selectionfileoption_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectionfileoption_8h__incl.svg -> ../html-full/selectionfileoption_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pages.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pages.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pages.xhtml -> ../html-full/pages.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__pbc-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__pbc-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__pbc-members.xhtml -> ../html-full/structt__pbc-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_32.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_76.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_32.svg -> ../html-full/inherit_graph_76.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__excl__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__excl__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__excl__t.xhtml -> ../html-full/structgmx_1_1nbnxn__excl__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_42.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_51.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_42.png -> ../html-full/form_51.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOptionManager-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionManager-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOptionManager-members.xhtml -> ../html-full/classgmx_1_1FileNameOptionManager-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_118.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_260.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_118.svg -> ../html-full/inherit_graph_260.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldTabulated_01_4.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldTabulated_01_4.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldTabulated_01_4.xhtml -> ../html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldTabulated_01_4.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme__only_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pme__only_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme__only_8h__incl.svg -> ../html-full/pme__only_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataModuleManager-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataModuleManager-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataModuleManager-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataModuleManager-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tab_hd.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tab_hd.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tab_hd.png -> ../html-full/tab_hd.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPartialDeserializedTprFile-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structPartialDeserializedTprFile-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPartialDeserializedTprFile-members.xhtml -> ../html-full/structPartialDeserializedTprFile-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_modularsimulator.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/page_modularsimulator.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_modularsimulator.xhtml -> ../html-full/page_modularsimulator.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/iforceprovider_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/iforceprovider_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/iforceprovider_8h__incl.svg -> ../html-full/iforceprovider_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionTemplate__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionTemplate__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionTemplate__inherit__graph.svg -> ../html-full/classgmx_1_1OptionTemplate__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000120_000170.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000120_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000120_000170.xhtml -> ../html-full/dir_000120_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_30.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_32.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_30.png -> ../html-full/form_32.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tabulatednormaldistribution_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tabulatednormaldistribution_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tabulatednormaldistribution_8h__incl.svg -> ../html-full/tabulatednormaldistribution_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RepeatingOptionSection__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSection__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RepeatingOptionSection__inherit__graph.svg -> ../html-full/classgmx_1_1RepeatingOptionSection__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuregiontimer__sycl_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpuregiontimer__sycl_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuregiontimer__sycl_8h.xhtml -> ../html-full/gpuregiontimer__sycl_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MdrunnerBuilder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MdrunnerBuilder-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MdrunnerBuilder-members.xhtml -> ../html-full/classgmx_1_1MdrunnerBuilder-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_68267d1309a1af8e8297ef4c3efbcdba.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_68267d1309a1af8e8297ef4c3efbcdba.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_68267d1309a1af8e8297ef4c3efbcdba.xhtml -> ../html-full/dir_68267d1309a1af8e8297ef4c3efbcdba.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_func_x.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_func_x.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_func_x.xhtml -> ../html-full/namespacemembers_func_x.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionStorageTemplateSimple__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionStorageTemplateSimple__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionStorageTemplateSimple__coll__graph.svg -> ../html-full/classgmx_1_1OptionStorageTemplateSimple__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectionoption_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/selectionoption_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectionoption_8h__incl.svg -> ../html-full/selectionoption_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RangePartitioning-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RangePartitioning-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RangePartitioning-members.xhtml -> ../html-full/classgmx_1_1RangePartitioning-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/simd__math_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/simd__math_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/simd__math_8h__incl.svg -> ../html-full/simd__math_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__nodecomm__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__nodecomm__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__nodecomm__t-members.xhtml -> ../html-full/structgmx__nodecomm__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tab_bd.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tab_bd.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tab_bd.png -> ../html-full/tab_bd.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/testarrayrefs_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/testarrayrefs_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/testarrayrefs_8h__incl.svg -> ../html-full/testarrayrefs_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TrajectoryAnalysisSettings-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TrajectoryAnalysisSettings-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TrajectoryAnalysisSettings-members.xhtml -> ../html-full/classgmx_1_1TrajectoryAnalysisSettings-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1EnumerationArray-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1EnumerationArray-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1EnumerationArray-members.xhtml -> ../html-full/structgmx_1_1EnumerationArray-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_396.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_663.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_396.svg -> ../html-full/inherit_graph_663.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__awh.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__awh.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__awh.svg -> ../html-full/group__module__awh.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_3706a2088846aeea3bf8dc88b1a89878.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_3706a2088846aeea3bf8dc88b1a89878.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_3706a2088846aeea3bf8dc88b1a89878.xhtml -> ../html-full/dir_3706a2088846aeea3bf8dc88b1a89878.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/groupcoord_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/groupcoord_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/groupcoord_8h__incl.svg -> ../html-full/groupcoord_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/textreader_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/textreader_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/textreader_8h__incl.svg -> ../html-full/textreader_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_199.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_359.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_199.svg -> ../html-full/inherit_graph_359.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/exceptions_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/exceptions_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/exceptions_8h__incl.svg -> ../html-full/exceptions_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_387.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_650.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_387.svg -> ../html-full/inherit_graph_650.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PotentialPointData.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PotentialPointData.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PotentialPointData.xhtml -> ../html-full/classgmx_1_1PotentialPointData.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ParallelConsistencyError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ParallelConsistencyError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ParallelConsistencyError-members.xhtml -> ../html-full/classgmx_1_1ParallelConsistencyError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_8.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_35.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_8.svg -> ../html-full/inherit_graph_35.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structDeviceInformation.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structDeviceInformation.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structDeviceInformation.xhtml -> ../html-full/structDeviceInformation.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/resourcedivision_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/resourcedivision_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/resourcedivision_8h__incl.svg -> ../html-full/resourcedivision_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classAtomIterator-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classAtomIterator-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classAtomIterator-members.xhtml -> ../html-full/classAtomIterator-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdSetZeroProxy.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimdSetZeroProxy.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdSetZeroProxy.xhtml -> ../html-full/classgmx_1_1SimdSetZeroProxy.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestFileOutputRedirector__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestFileOutputRedirector__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestFileOutputRedirector__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1TestFileOutputRedirector__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classt__nblist-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classt__nblist-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classt__nblist-members.xhtml -> ../html-full/classt__nblist-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPartialDeserializedTprFile.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structPartialDeserializedTprFile.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPartialDeserializedTprFile.xhtml -> ../html-full/structPartialDeserializedTprFile.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000065.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000017_000065.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000065.xhtml -> ../html-full/dir_000017_000065.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/snprintf_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/snprintf_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/snprintf_8h__incl.svg -> ../html-full/snprintf_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/flags_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/flags_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/flags_8h__incl.svg -> ../html-full/flags_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1CrystallographicLabels-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1CrystallographicLabels-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1CrystallographicLabels-members.xhtml -> ../html-full/structgmx_1_1CrystallographicLabels-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__group__utilitymodules.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__group__utilitymodules.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__group__utilitymodules.xhtml -> ../html-full/group__group__utilitymodules.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ParallelConsistencyError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ParallelConsistencyError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ParallelConsistencyError__coll__graph.svg -> ../html-full/classgmx_1_1ParallelConsistencyError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b663cc641e6b1e7a361f6c7cc2d37d1b.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_b663cc641e6b1e7a361f6c7cc2d37d1b.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b663cc641e6b1e7a361f6c7cc2d37d1b.xhtml -> ../html-full/dir_b663cc641e6b1e7a361f6c7cc2d37d1b.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisNeighborhood-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisNeighborhood-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisNeighborhood-members.xhtml -> ../html-full/classgmx_1_1AnalysisNeighborhood-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_209.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_375.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_209.svg -> ../html-full/inherit_graph_375.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__command__queue_01_4__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__command__queue_01_4__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__command__queue_01_4__inherit__graph.svg -> ../html-full/structgmx_1_1OpenClTraits_3_01cl__command__queue_01_4__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_18.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_51.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_18.svg -> ../html-full/inherit_graph_51.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_516.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_956.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_516.svg -> ../html-full/inherit_graph_956.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_332.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_565.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_332.svg -> ../html-full/inherit_graph_565.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/simulationdatabase_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/simulationdatabase_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/simulationdatabase_8h__incl.svg -> ../html-full/simulationdatabase_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/localatomset_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/localatomset_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/localatomset_8h__incl.svg -> ../html-full/localatomset_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_482.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_875.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_482.svg -> ../html-full/inherit_graph_875.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ListOfLists.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ListOfLists.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ListOfLists.xhtml -> ../html-full/classgmx_1_1ListOfLists.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000087_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000087_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000087_000002.xhtml -> ../html-full/dir_000087_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/listed__forces__gpu_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/listed__forces__gpu_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/listed__forces__gpu_8h__incl.svg -> ../html-full/listed__forces__gpu_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringInputStream-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringInputStream-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringInputStream-members.xhtml -> ../html-full/classgmx_1_1StringInputStream-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1InteractiveTestHelper-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1InteractiveTestHelper-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1InteractiveTestHelper-members.xhtml -> ../html-full/classgmx_1_1test_1_1InteractiveTestHelper-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MissingElementConnectionError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MissingElementConnectionError__coll__graph.svg -> ../html-full/classgmx_1_1MissingElementConnectionError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisData-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisData-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisData-members.xhtml -> ../html-full/classgmx_1_1AnalysisData-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000077.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000025_000077.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000077.xhtml -> ../html-full/dir_000025_000077.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_84.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_196.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_84.svg -> ../html-full/inherit_graph_196.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Int64OptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64OptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Int64OptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1Int64OptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/devicebuffer__datatype_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/devicebuffer__datatype_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/devicebuffer__datatype_8h__incl.svg -> ../html-full/devicebuffer__datatype_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_501.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_921.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_501.svg -> ../html-full/inherit_graph_921.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/sysinfo_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/sysinfo_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/sysinfo_8h__incl.svg -> ../html-full/sysinfo_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classEwaldBoxZScaler.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classEwaldBoxZScaler.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classEwaldBoxZScaler.xhtml -> ../html-full/classEwaldBoxZScaler.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_216.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_385.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_216.svg -> ../html-full/inherit_graph_385.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsModifyingVisitor-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionsModifyingVisitor-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsModifyingVisitor-members.xhtml -> ../html-full/classgmx_1_1OptionsModifyingVisitor-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/threadaffinity_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/threadaffinity_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/threadaffinity_8h__incl.svg -> ../html-full/threadaffinity_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_0aefc163fe06e931dd2f149958a61e72_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_0aefc163fe06e931dd2f149958a61e72_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_0aefc163fe06e931dd2f149958a61e72_dep.svg -> ../html-full/dir_0aefc163fe06e931dd2f149958a61e72_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetStartTime__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetStartTime__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetStartTime__inherit__graph.svg -> ../html-full/classgmx_1_1SetStartTime__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PageAlignedAllocationPolicy-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PageAlignedAllocationPolicy-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PageAlignedAllocationPolicy-members.xhtml -> ../html-full/classgmx_1_1PageAlignedAllocationPolicy-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1detail_1_1ParamsToFormatterVariants.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1test_1_1detail_1_1ParamsToFormatterVariants.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1detail_1_1ParamsToFormatterVariants.xhtml -> ../html-full/structgmx_1_1test_1_1detail_1_1ParamsToFormatterVariants.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_a504950c834d58a27b0bd71a5abd3a11_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_a504950c834d58a27b0bd71a5abd3a11_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_a504950c834d58a27b0bd71a5abd3a11_dep.svg -> ../html-full/dir_a504950c834d58a27b0bd71a5abd3a11_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSimulationGroups.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSimulationGroups.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSimulationGroups.xhtml -> ../html-full/structSimulationGroups.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_f8cc18df0b24beefa155361cd440dcf3_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_f8cc18df0b24beefa155361cd440dcf3_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_f8cc18df0b24beefa155361cd440dcf3_dep.svg -> ../html-full/dir_f8cc18df0b24beefa155361cd440dcf3_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b1cc3c1f7e4ffa781d72a73ef80cd151_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_b1cc3c1f7e4ffa781d72a73ef80cd151_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b1cc3c1f7e4ffa781d72a73ef80cd151_dep.svg -> ../html-full/dir_b1cc3c1f7e4ffa781d72a73ef80cd151_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__localtop__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__localtop__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__localtop__t-members.xhtml -> ../html-full/structgmx__localtop__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/plot_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/plot_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/plot_8h__incl.svg -> ../html-full/plot_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/coordinate__test_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/coordinate__test_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/coordinate__test_8h__incl.svg -> ../html-full/coordinate__test_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_37.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_39.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_37.png -> ../html-full/form_39.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_96ab0e0c3487cfe17417b7953707b649_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_96ab0e0c3487cfe17417b7953707b649_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_96ab0e0c3487cfe17417b7953707b649_dep.svg -> ../html-full/dir_96ab0e0c3487cfe17417b7953707b649_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classAtomProxy.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classAtomProxy.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classAtomProxy.xhtml -> ../html-full/classAtomProxy.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_590.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1112.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_590.svg -> ../html-full/inherit_graph_1112.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/src_2gromacs_2domdec_2options_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/src_2gromacs_2domdec_2options_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/src_2gromacs_2domdec_2options_8h__incl.svg -> ../html-full/src_2gromacs_2domdec_2options_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__event__hip_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/device__event__hip_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__event__hip_8h__incl.svg -> ../html-full/device__event__hip_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IForceProvider-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IForceProvider-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IForceProvider-members.xhtml -> ../html-full/classgmx_1_1IForceProvider-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000077_000063.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000077_000063.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000077_000063.xhtml -> ../html-full/dir_000077_000063.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__listed__forces.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__listed__forces.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__listed__forces.svg -> ../html-full/group__module__listed__forces.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyAccumulator_3_01false_00_01true_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyAccumulator_3_01false_00_01true_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyAccumulator_3_01false_00_01true_01_4-members.xhtml -> ../html-full/classgmx_1_1EnergyAccumulator_3_01false_00_01true_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_90.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_217.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_90.svg -> ../html-full/inherit_graph_217.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_306.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_533.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_306.svg -> ../html-full/inherit_graph_533.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/autocorr_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/autocorr_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/autocorr_8h__incl.svg -> ../html-full/autocorr_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSystemMomenta__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSystemMomenta__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSystemMomenta__coll__graph.svg -> ../html-full/structSystemMomenta__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structFEPStateValue.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structFEPStateValue.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structFEPStateValue.xhtml -> ../html-full/structFEPStateValue.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pmalloc_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pmalloc_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pmalloc_8h__incl.svg -> ../html-full/pmalloc_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tab_b.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tab_b.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tab_b.png -> ../html-full/tab_b.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_27.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_29.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_27.png -> ../html-full/form_29.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_340.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_580.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_340.svg -> ../html-full/inherit_graph_580.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyAnalysisFrame-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyAnalysisFrame-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyAnalysisFrame-members.xhtml -> ../html-full/classgmx_1_1EnergyAnalysisFrame-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classStringTableEntry-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classStringTableEntry-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classStringTableEntry-members.xhtml -> ../html-full/classStringTableEntry-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__sci__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__sci__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__sci__t-members.xhtml -> ../html-full/structgmx_1_1nbnxn__sci__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_444.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_758.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_444.svg -> ../html-full/inherit_graph_758.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Cache-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HardwareTopology_1_1Cache-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Cache-members.xhtml -> ../html-full/structgmx_1_1HardwareTopology_1_1Cache-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IAnalysisDataModule-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IAnalysisDataModule-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IAnalysisDataModule-members.xhtml -> ../html-full/classgmx_1_1IAnalysisDataModule-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_475.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_861.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_475.svg -> ../html-full/inherit_graph_861.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_17.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_17.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_17.svg -> ../html-full/msc_inline_mscgraph_17.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tabs.css -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tabs.css changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tabs.css -> ../html-full/tabs.css absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GlobalCommandLineHelpContext-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1GlobalCommandLineHelpContext-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GlobalCommandLineHelpContext-members.xhtml -> ../html-full/classgmx_1_1GlobalCommandLineHelpContext-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/refdata_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/refdata_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/refdata_8h__incl.svg -> ../html-full/refdata_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__stream__manager_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/device__stream__manager_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__stream__manager_8h__incl.svg -> ../html-full/device__stream__manager_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/typetraits_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/typetraits_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/typetraits_8h.xhtml -> ../html-full/typetraits_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ConstraintsParam-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ConstraintsParam-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ConstraintsParam-members.xhtml -> ../html-full/classgmx_1_1ConstraintsParam-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_333.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_566.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_333.svg -> ../html-full/inherit_graph_566.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__sci__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__sci__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__sci__t.xhtml -> ../html-full/structgmx_1_1nbnxn__sci__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classIListProxy-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classIListProxy-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classIListProxy-members.xhtml -> ../html-full/classIListProxy-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_283.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_505.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_283.svg -> ../html-full/inherit_graph_505.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_10.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_40.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_10.svg -> ../html-full/inherit_graph_40.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1PlumedInputFilename.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1PlumedInputFilename.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1PlumedInputFilename.xhtml -> ../html-full/structgmx_1_1PlumedInputFilename.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GpuTaskMapping-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1GpuTaskMapping-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GpuTaskMapping-members.xhtml -> ../html-full/structgmx_1_1GpuTaskMapping-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_df09b5ba214e360ecb99468cfd14e9e7.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_df09b5ba214e360ecb99468cfd14e9e7.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_df09b5ba214e360ecb99468cfd14e9e7.xhtml -> ../html-full/dir_df09b5ba214e360ecb99468cfd14e9e7.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataStorage-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataStorage-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataStorage-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataStorage-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesEnergyOutputToDensityFittingRequestChecker-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MDModulesEnergyOutputToDensityFittingRequestChecker-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesEnergyOutputToDensityFittingRequestChecker-members.xhtml -> ../html-full/structgmx_1_1MDModulesEnergyOutputToDensityFittingRequestChecker-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionStorageTemplate__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionStorageTemplate__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionStorageTemplate__coll__graph.svg -> ../html-full/classgmx_1_1OptionStorageTemplate__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structObservablesHistory-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structObservablesHistory-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structObservablesHistory-members.xhtml -> ../html-full/structObservablesHistory-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_124.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_270.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_124.svg -> ../html-full/inherit_graph_270.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1DevelopmentFeatureFlags-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1DevelopmentFeatureFlags-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1DevelopmentFeatureFlags-members.xhtml -> ../html-full/structgmx_1_1DevelopmentFeatureFlags-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b0856f6b0d80ccb263b2f415c91f9e17.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_b0856f6b0d80ccb263b2f415c91f9e17.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b0856f6b0d80ccb263b2f415c91f9e17.xhtml -> ../html-full/dir_b0856f6b0d80ccb263b2f415c91f9e17.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_468.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_854.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_468.svg -> ../html-full/inherit_graph_854.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/localtopology_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/localtopology_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/localtopology_8h__incl.svg -> ../html-full/localtopology_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/functions_func.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/functions_func.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/functions_func.xhtml -> ../html-full/functions_func.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_300.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_520.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_300.svg -> ../html-full/inherit_graph_520.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestException-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestException-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestException-members.xhtml -> ../html-full/classgmx_1_1test_1_1TestException-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataPlotModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataPlotModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataPlotModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataPlotModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/fileredirector_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/fileredirector_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/fileredirector_8h__incl.svg -> ../html-full/fileredirector_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_575.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1085.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_575.svg -> ../html-full/inherit_graph_1085.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ITextBlockMatcherSettings-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ITextBlockMatcherSettings-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ITextBlockMatcherSettings-members.xhtml -> ../html-full/classgmx_1_1test_1_1ITextBlockMatcherSettings-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/globals_v.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/globals_v.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/globals_v.xhtml -> ../html-full/globals_v.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structReplicaExchangeParameters.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structReplicaExchangeParameters.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structReplicaExchangeParameters.xhtml -> ../html-full/structReplicaExchangeParameters.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/oclutils_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/oclutils_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/oclutils_8h__incl.svg -> ../html-full/oclutils_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_34_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_36_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_34_dark.png -> ../html-full/form_36_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/alignedallocator__impl_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/alignedallocator__impl_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/alignedallocator__impl_8h__incl.svg -> ../html-full/alignedallocator__impl_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RepeatingOptionSectionHandle__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSectionHandle__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RepeatingOptionSectionHandle__inherit__graph.svg -> ../html-full/classgmx_1_1RepeatingOptionSectionHandle__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/stdiohelper_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/stdiohelper_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/stdiohelper_8h__incl.svg -> ../html-full/stdiohelper_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_29_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_31_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_29_dark.png -> ../html-full/form_31_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_877c684fb5600b4b89c3294751bf03b1_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_877c684fb5600b4b89c3294751bf03b1_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_877c684fb5600b4b89c3294751bf03b1_dep.svg -> ../html-full/dir_877c684fb5600b4b89c3294751bf03b1_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractOptionSectionHandle__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractOptionSectionHandle__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractOptionSectionHandle__inherit__graph.svg -> ../html-full/classgmx_1_1AbstractOptionSectionHandle__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionSectionHandle-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionSectionHandle-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionSectionHandle-members.xhtml -> ../html-full/classgmx_1_1OptionSectionHandle-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000135_000156.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000135_000156.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000135_000156.xhtml -> ../html-full/dir_000135_000156.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LegacyEnumOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LegacyEnumOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LegacyEnumOption__inherit__graph.svg -> ../html-full/classgmx_1_1LegacyEnumOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ana__index__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__ana__index__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ana__index__t-members.xhtml -> ../html-full/structgmx__ana__index__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1JClusterList.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1JClusterList.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1JClusterList.xhtml -> ../html-full/classgmx_1_1JClusterList.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionPosition-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionPosition-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionPosition-members.xhtml -> ../html-full/classgmx_1_1SelectionPosition-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/filestream_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/filestream_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/filestream_8h__incl.svg -> ../html-full/filestream_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_92.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_221.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_92.svg -> ../html-full/inherit_graph_221.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ana__indexmap__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__ana__indexmap__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ana__indexmap__t-members.xhtml -> ../html-full/structgmx__ana__indexmap__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOptionInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOptionInfo-members.xhtml -> ../html-full/classgmx_1_1FileNameOptionInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_81cdfb33ccaae5eb79bfee83205e9034_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_81cdfb33ccaae5eb79bfee83205e9034_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_81cdfb33ccaae5eb79bfee83205e9034_dep.svg -> ../html-full/dir_81cdfb33ccaae5eb79bfee83205e9034_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_441.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_755.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_441.svg -> ../html-full/inherit_graph_755.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_322.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_551.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_322.svg -> ../html-full/inherit_graph_551.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_519.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_959.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_519.svg -> ../html-full/inherit_graph_959.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_50.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_137.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_50.svg -> ../html-full/inherit_graph_137.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_1.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_20.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_1.svg -> ../html-full/inherit_graph_20.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/strconvert_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/strconvert_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/strconvert_8h__incl.svg -> ../html-full/strconvert_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_42.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_103.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_42.svg -> ../html-full/inherit_graph_103.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_29f1a674ba1859f41704372482980b85_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_29f1a674ba1859f41704372482980b85_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_29f1a674ba1859f41704372482980b85_dep.svg -> ../html-full/dir_29f1a674ba1859f41704372482980b85_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_479.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_867.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_479.svg -> ../html-full/inherit_graph_867.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/examples.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/examples.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/examples.xhtml -> ../html-full/examples.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__program_01_4__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__program_01_4__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__program_01_4__coll__graph.svg -> ../html-full/structgmx_1_1OpenClTraits_3_01cl__program_01_4__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IntegerOptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IntegerOptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1IntegerOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inmemoryserializer_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inmemoryserializer_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inmemoryserializer_8h__incl.svg -> ../html-full/inmemoryserializer_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_421.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_729.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_421.svg -> ../html-full/inherit_graph_729.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/abstractoptionstorage_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/abstractoptionstorage_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/abstractoptionstorage_8h__incl.svg -> ../html-full/abstractoptionstorage_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classGpuRegionTimerImpl.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classGpuRegionTimerImpl.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classGpuRegionTimerImpl.xhtml -> ../html-full/classGpuRegionTimerImpl.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_162.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_320.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_162.svg -> ../html-full/inherit_graph_320.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MrcDataStatistics-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MrcDataStatistics-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MrcDataStatistics-members.xhtml -> ../html-full/structgmx_1_1MrcDataStatistics-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_418.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_723.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_418.svg -> ../html-full/inherit_graph_723.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TranslateAndScale-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TranslateAndScale-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TranslateAndScale-members.xhtml -> ../html-full/classgmx_1_1TranslateAndScale-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TopologyData__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TopologyData__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TopologyData__coll__graph.svg -> ../html-full/classgmx_1_1TopologyData__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selhelp_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/selhelp_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selhelp_8h__incl.svg -> ../html-full/selhelp_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuregiontimer_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpuregiontimer_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuregiontimer_8h__dep__incl.svg -> ../html-full/gpuregiontimer_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cubicsplinetable_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cubicsplinetable_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cubicsplinetable_8h__incl.svg -> ../html-full/cubicsplinetable_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdFloat.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimdFloat.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdFloat.xhtml -> ../html-full/classgmx_1_1SimdFloat.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Selection-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Selection-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Selection-members.xhtml -> ../html-full/classgmx_1_1Selection-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_464.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_783.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_464.svg -> ../html-full/inherit_graph_783.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_528.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_972.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_528.svg -> ../html-full/inherit_graph_972.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classDDBalanceRegionHandler-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classDDBalanceRegionHandler-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classDDBalanceRegionHandler-members.xhtml -> ../html-full/classDDBalanceRegionHandler-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TorchModel__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TorchModel__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TorchModel__coll__graph.svg -> ../html-full/classgmx_1_1TorchModel__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulatorEnv__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulatorEnv__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulatorEnv__coll__graph.svg -> ../html-full/classgmx_1_1SimulatorEnv__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml -> ../html-full/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CheckpointData.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CheckpointData.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CheckpointData.xhtml -> ../html-full/classgmx_1_1CheckpointData.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_a5a4b6336a2508428a9c6c3ca575d531.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_a5a4b6336a2508428a9c6c3ca575d531.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_a5a4b6336a2508428a9c6c3ca575d531.xhtml -> ../html-full/dir_a5a4b6336a2508428a9c6c3ca575d531.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ana__index__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__ana__index__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ana__index__t.xhtml -> ../html-full/structgmx__ana__index__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000160_000162.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000160_000162.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000160_000162.xhtml -> ../html-full/dir_000160_000162.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000054_000052.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000054_000052.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000054_000052.xhtml -> ../html-full/dir_000054_000052.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileIOError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileIOError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileIOError__inherit__graph.svg -> ../html-full/classgmx_1_1FileIOError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsDoubleISize_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsDoubleISize_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsDoubleISize_01_4-members.xhtml -> ../html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsDoubleISize_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1FileNameOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumerationIterator.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumerationIterator.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumerationIterator.xhtml -> ../html-full/classgmx_1_1EnumerationIterator.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_85957c1083185c206e1047ce128800f7.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_85957c1083185c206e1047ce128800f7.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_85957c1083185c206e1047ce128800f7.xhtml -> ../html-full/dir_85957c1083185c206e1047ce128800f7.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_36_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_38_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_36_dark.png -> ../html-full/form_38_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__utility.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__utility.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__utility.svg -> ../html-full/group__module__utility.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataWeightedHistogramModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataWeightedHistogramModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataWeightedHistogramModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataWeightedHistogramModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationInstabilityError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationInstabilityError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationInstabilityError-members.xhtml -> ../html-full/classgmx_1_1SimulationInstabilityError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/outputadaptercontainer_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/outputadaptercontainer_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/outputadaptercontainer_8h__incl.svg -> ../html-full/outputadaptercontainer_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataVectorPlotModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataVectorPlotModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataVectorPlotModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataVectorPlotModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1cf35e38591e8e73a4382cc8c8a3cf37_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_1cf35e38591e8e73a4382cc8c8a3cf37_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1cf35e38591e8e73a4382cc8c8a3cf37_dep.svg -> ../html-full/dir_1cf35e38591e8e73a4382cc8c8a3cf37_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsModifyingTypeVisitor-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionsModifyingTypeVisitor-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsModifyingTypeVisitor-members.xhtml -> ../html-full/classgmx_1_1OptionsModifyingTypeVisitor-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/defaultinitializationallocator_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/defaultinitializationallocator_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/defaultinitializationallocator_8h__incl.svg -> ../html-full/defaultinitializationallocator_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000071_000018.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000071_000018.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000071_000018.xhtml -> ../html-full/dir_000071_000018.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TextFileMatch__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TextFileMatch__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TextFileMatch__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1TextFileMatch__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DoubleOptionInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DoubleOptionInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DoubleOptionInfo-members.xhtml -> ../html-full/classgmx_1_1DoubleOptionInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_16.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_16.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_16.svg -> ../html-full/msc_inline_mscgraph_16.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_348.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_597.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_348.svg -> ../html-full/inherit_graph_597.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ToleranceError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ToleranceError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ToleranceError__coll__graph.svg -> ../html-full/classgmx_1_1ToleranceError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextLineWrapperSettings-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextLineWrapperSettings-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextLineWrapperSettings-members.xhtml -> ../html-full/classgmx_1_1TextLineWrapperSettings-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/imdoutputprovider_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/imdoutputprovider_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/imdoutputprovider_8h__incl.svg -> ../html-full/imdoutputprovider_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataAverageModule-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataAverageModule-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataAverageModule-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataAverageModule-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_55e6b9bceb5e3e08725efcf4929777ec.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_55e6b9bceb5e3e08725efcf4929777ec.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_55e6b9bceb5e3e08725efcf4929777ec.xhtml -> ../html-full/dir_55e6b9bceb5e3e08725efcf4929777ec.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000164_000169.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000164_000169.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000164_000169.xhtml -> ../html-full/dir_000164_000169.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceBuffers-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceBuffers-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceBuffers-members.xhtml -> ../html-full/classgmx_1_1ForceBuffers-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_182.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_340.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_182.svg -> ../html-full/inherit_graph_340.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_31.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_75.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_31.svg -> ../html-full/inherit_graph_75.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classPdbAtomEntry-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classPdbAtomEntry-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classPdbAtomEntry-members.xhtml -> ../html-full/classPdbAtomEntry-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/bench__system_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/bench__system_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/bench__system_8h__incl.svg -> ../html-full/bench__system_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_14_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_14_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_14_dark.png -> ../html-full/form_14_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestFileOutputRedirector__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestFileOutputRedirector__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestFileOutputRedirector__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1TestFileOutputRedirector__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_3dfde880c4fe7255f4f58a755a0d4b27_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_3dfde880c4fe7255f4f58a755a0d4b27_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_3dfde880c4fe7255f4f58a755a0d4b27_dep.svg -> ../html-full/dir_3dfde880c4fe7255f4f58a755a0d4b27_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataBinAverageModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataBinAverageModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataBinAverageModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataBinAverageModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Options-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Options-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Options-members.xhtml -> ../html-full/classgmx_1_1Options-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_197.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_357.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_197.svg -> ../html-full/inherit_graph_357.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionFileOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionFileOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionFileOptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1SelectionFileOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataSimpleHistogramModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataSimpleHistogramModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataSimpleHistogramModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataSimpleHistogramModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_522.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_962.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_522.svg -> ../html-full/inherit_graph_962.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_110.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_248.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_110.svg -> ../html-full/inherit_graph_248.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetStartTime-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetStartTime-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetStartTime-members.xhtml -> ../html-full/classgmx_1_1SetStartTime-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_82.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_188.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_82.svg -> ../html-full/inherit_graph_188.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PotentialPointData__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PotentialPointData__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PotentialPointData__coll__graph.svg -> ../html-full/classgmx_1_1PotentialPointData__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/makeconstraints_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/makeconstraints_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/makeconstraints_8h__incl.svg -> ../html-full/makeconstraints_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GammaDistribution_1_1param__type.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1GammaDistribution_1_1param__type.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GammaDistribution_1_1param__type.xhtml -> ../html-full/classgmx_1_1GammaDistribution_1_1param__type.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionStorageTemplateSimple__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionStorageTemplateSimple__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionStorageTemplateSimple__inherit__graph.svg -> ../html-full/classgmx_1_1OptionStorageTemplateSimple__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000068_000038.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000068_000038.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000068_000038.xhtml -> ../html-full/dir_000068_000038.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_4_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_4_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_4_dark.png -> ../html-full/form_4_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000023_000063.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000023_000063.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000023_000063.xhtml -> ../html-full/dir_000023_000063.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1RF_01_4.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1RF_01_4.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1RF_01_4.xhtml -> ../html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1RF_01_4.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_12.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_12.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_12.png -> ../html-full/form_12.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GaussianSpreadKernelParameters_1_1PositionAndAmplitude.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1GaussianSpreadKernelParameters_1_1PositionAndAmplitude.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GaussianSpreadKernelParameters_1_1PositionAndAmplitude.xhtml -> ../html-full/structgmx_1_1GaussianSpreadKernelParameters_1_1PositionAndAmplitude.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_599.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1130.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_599.svg -> ../html-full/inherit_graph_1130.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/splitbar.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/splitbar.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/splitbar.png -> ../html-full/splitbar.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_559.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1041.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_559.svg -> ../html-full/inherit_graph_1041.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_04cd3441b07d9cfaf10df2c92ee47400_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_04cd3441b07d9cfaf10df2c92ee47400_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_04cd3441b07d9cfaf10df2c92ee47400_dep.svg -> ../html-full/dir_04cd3441b07d9cfaf10df2c92ee47400_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TimeUnitBehavior-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitBehavior-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TimeUnitBehavior-members.xhtml -> ../html-full/classgmx_1_1TimeUnitBehavior-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimpleHelpTopic-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimpleHelpTopic-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimpleHelpTopic-members.xhtml -> ../html-full/classgmx_1_1SimpleHelpTopic-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/loggerbuilder_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/loggerbuilder_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/loggerbuilder_8h__incl.svg -> ../html-full/loggerbuilder_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000065.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000025_000065.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000065.xhtml -> ../html-full/dir_000025_000065.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_386.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_649.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_386.svg -> ../html-full/inherit_graph_649.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_09141f8584d4385ef272b4a84e5b3373_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_09141f8584d4385ef272b4a84e5b3373_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_09141f8584d4385ef272b4a84e5b3373_dep.svg -> ../html-full/dir_09141f8584d4385ef272b4a84e5b3373_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DomainCommForward-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DomainCommForward-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DomainCommForward-members.xhtml -> ../html-full/classgmx_1_1DomainCommForward-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_19_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_19_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_19_dark.png -> ../html-full/form_19_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UniformRealDistribution-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UniformRealDistribution-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UniformRealDistribution-members.xhtml -> ../html-full/classgmx_1_1UniformRealDistribution-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tab_sd.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tab_sd.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tab_sd.png -> ../html-full/tab_sd.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_181.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_339.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_181.svg -> ../html-full/inherit_graph_339.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1APIError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1APIError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1APIError__coll__graph.svg -> ../html-full/classgmx_1_1APIError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractSimpleHelpTopic-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractSimpleHelpTopic-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractSimpleHelpTopic-members.xhtml -> ../html-full/classgmx_1_1AbstractSimpleHelpTopic-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FloatOptionInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FloatOptionInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FloatOptionInfo-members.xhtml -> ../html-full/classgmx_1_1FloatOptionInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestFileOutputRedirector-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestFileOutputRedirector-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestFileOutputRedirector-members.xhtml -> ../html-full/classgmx_1_1test_1_1TestFileOutputRedirector-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structInteractionList-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structInteractionList-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structInteractionList-members.xhtml -> ../html-full/structInteractionList-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_28_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_30_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_28_dark.png -> ../html-full/form_30_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_852ca012cdae2a5a395a4686bde0b5a5_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_852ca012cdae2a5a395a4686bde0b5a5_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_852ca012cdae2a5a395a4686bde0b5a5_dep.svg -> ../html-full/dir_852ca012cdae2a5a395a4686bde0b5a5_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_54.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_141.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_54.svg -> ../html-full/inherit_graph_141.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LocalAtomSet.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LocalAtomSet.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LocalAtomSet.xhtml -> ../html-full/classgmx_1_1LocalAtomSet.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000048_000018.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000048_000018.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000048_000018.xhtml -> ../html-full/dir_000048_000018.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_239.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_434.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_239.svg -> ../html-full/inherit_graph_434.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structLocalSettleData.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structLocalSettleData.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structLocalSettleData.xhtml -> ../html-full/structLocalSettleData.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/simulationcontext_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/simulationcontext_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/simulationcontext_8h__incl.svg -> ../html-full/simulationcontext_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreePath.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1KeyValueTreePath.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreePath.xhtml -> ../html-full/classgmx_1_1KeyValueTreePath.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_88.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_209.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_88.svg -> ../html-full/inherit_graph_209.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_312.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_541.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_312.svg -> ../html-full/inherit_graph_541.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LocalAtomSetManager-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LocalAtomSetManager-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LocalAtomSetManager-members.xhtml -> ../html-full/classgmx_1_1LocalAtomSetManager-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pull__rotation_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pull__rotation_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pull__rotation_8h__incl.svg -> ../html-full/pull__rotation_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_499.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_919.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_499.svg -> ../html-full/inherit_graph_919.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/taskassignment_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/taskassignment_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/taskassignment_8h__incl.svg -> ../html-full/taskassignment_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_402.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_678.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_402.svg -> ../html-full/inherit_graph_678.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/constr_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/constr_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/constr_8h__incl.svg -> ../html-full/constr_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpu__utils__hip_8cpp__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpu__utils__hip_8cpp__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpu__utils__hip_8cpp__incl.svg -> ../html-full/gpu__utils__hip_8cpp__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldAnalytical_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldAnalytical_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldAnalytical_01_4-members.xhtml -> ../html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldAnalytical_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimpleHelpTopic__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimpleHelpTopic__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimpleHelpTopic__coll__graph.svg -> ../html-full/classgmx_1_1SimpleHelpTopic__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_447.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_761.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_447.svg -> ../html-full/inherit_graph_761.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/closed.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/closed.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/closed.png -> ../html-full/closed.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IntegerOptionInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOptionInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IntegerOptionInfo-members.xhtml -> ../html-full/classgmx_1_1IntegerOptionInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/layouts_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/layouts_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/layouts_8h__incl.svg -> ../html-full/layouts_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RestraintMDModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RestraintMDModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RestraintMDModule__coll__graph.svg -> ../html-full/classgmx_1_1RestraintMDModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceProviderOutput__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceProviderOutput__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceProviderOutput__coll__graph.svg -> ../html-full/classgmx_1_1ForceProviderOutput__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__context_01_4__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__context_01_4__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__context_01_4__inherit__graph.svg -> ../html-full/structgmx_1_1OpenClTraits_3_01cl__context_01_4__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000120_000083.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000120_000083.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000120_000083.xhtml -> ../html-full/dir_000120_000083.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000170.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000017_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000170.xhtml -> ../html-full/dir_000017_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataVectorPlotModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataVectorPlotModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataVectorPlotModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataVectorPlotModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_6.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_32.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_6.svg -> ../html-full/inherit_graph_32.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme__output_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pme__output_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme__output_8h__incl.svg -> ../html-full/pme__output_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionFileOptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionFileOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionFileOptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1SelectionFileOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_6.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_6.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_6.png -> ../html-full/form_6.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/src_2gromacs_2energyanalysis_2analysismodule_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/src_2gromacs_2energyanalysis_2analysismodule_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/src_2gromacs_2energyanalysis_2analysismodule_8h.xhtml -> ../html-full/src_2gromacs_2energyanalysis_2analysismodule_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestFileInputRedirector__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestFileInputRedirector__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestFileInputRedirector__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1TestFileInputRedirector__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000171_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000171_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000171_000002.xhtml -> ../html-full/dir_000171_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structBondedInteraction-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structBondedInteraction-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structBondedInteraction-members.xhtml -> ../html-full/structBondedInteraction-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gmxomp_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gmxomp_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gmxomp_8h__incl.svg -> ../html-full/gmxomp_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classListedForces-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classListedForces-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classListedForces-members.xhtml -> ../html-full/classListedForces-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/manyautocorrelation_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/manyautocorrelation_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/manyautocorrelation_8h__incl.svg -> ../html-full/manyautocorrelation_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/src_2gromacs_2mimic_2utilities_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/src_2gromacs_2mimic_2utilities_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/src_2gromacs_2mimic_2utilities_8h__incl.svg -> ../html-full/src_2gromacs_2mimic_2utilities_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSettleWaterTopology.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSettleWaterTopology.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSettleWaterTopology.xhtml -> ../html-full/structSettleWaterTopology.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_74ea7a20ddea31b7dbef0a77f192b496_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_74ea7a20ddea31b7dbef0a77f192b496_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_74ea7a20ddea31b7dbef0a77f192b496_dep.svg -> ../html-full/dir_74ea7a20ddea31b7dbef0a77f192b496_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_301.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_526.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_301.svg -> ../html-full/inherit_graph_526.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cyclecounter_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cyclecounter_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cyclecounter_8h__incl.svg -> ../html-full/cyclecounter_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/forcetable_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/forcetable_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/forcetable_8h__incl.svg -> ../html-full/forcetable_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NoTextMatch__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1NoTextMatch__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NoTextMatch__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1NoTextMatch__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_32_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_34_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_32_dark.png -> ../html-full/form_34_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceOutputs.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceOutputs.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceOutputs.xhtml -> ../html-full/classgmx_1_1ForceOutputs.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_6db5db4c493eb96fab49e5d6350ca481.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_6db5db4c493eb96fab49e5d6350ca481.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_6db5db4c493eb96fab49e5d6350ca481.xhtml -> ../html-full/dir_6db5db4c493eb96fab49e5d6350ca481.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_317.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_546.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_317.svg -> ../html-full/inherit_graph_546.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/impl__reference__simd__float_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/impl__reference__simd__float_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/impl__reference__simd__float_8h__incl.svg -> ../html-full/impl__reference__simd__float_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_391.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_654.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_391.svg -> ../html-full/inherit_graph_654.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_443.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_757.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_443.svg -> ../html-full/inherit_graph_757.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TabulatedNormalDistribution-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TabulatedNormalDistribution-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TabulatedNormalDistribution-members.xhtml -> ../html-full/classgmx_1_1TabulatedNormalDistribution-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestException__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestException__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestException__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1TestException__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1StaticLog2_3_010_01_4.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1StaticLog2_3_010_01_4.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1StaticLog2_3_010_01_4.xhtml -> ../html-full/structgmx_1_1StaticLog2_3_010_01_4.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000004_000156.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000004_000156.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000004_000156.xhtml -> ../html-full/dir_000004_000156.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringFormatter.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringFormatter.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringFormatter.xhtml -> ../html-full/classgmx_1_1StringFormatter.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1StdioTestHelper-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1StdioTestHelper-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1StdioTestHelper-members.xhtml -> ../html-full/classgmx_1_1test_1_1StdioTestHelper-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structTpxFileHeader-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structTpxFileHeader-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structTpxFileHeader-members.xhtml -> ../html-full/structTpxFileHeader-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000048_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000048_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000048_000002.xhtml -> ../html-full/dir_000048_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4FBool.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Simd4FBool.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4FBool.xhtml -> ../html-full/classgmx_1_1Simd4FBool.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_fc8f2d3524d8a074d3a03e1fb39d7972_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_fc8f2d3524d8a074d3a03e1fb39d7972_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_fc8f2d3524d8a074d3a03e1fb39d7972_dep.svg -> ../html-full/dir_fc8f2d3524d8a074d3a03e1fb39d7972_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/datastorage_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/datastorage_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/datastorage_8h__incl.svg -> ../html-full/datastorage_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationContext-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationContext-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationContext-members.xhtml -> ../html-full/classgmx_1_1SimulationContext-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetAtoms__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetAtoms__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetAtoms__inherit__graph.svg -> ../html-full/classgmx_1_1SetAtoms__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__symbuf.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__symbuf.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__symbuf.xhtml -> ../html-full/structt__symbuf.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ProcessFrameConversion__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ProcessFrameConversion__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ProcessFrameConversion__inherit__graph.svg -> ../html-full/classgmx_1_1ProcessFrameConversion__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisNeighborhoodPairSearch-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisNeighborhoodPairSearch-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisNeighborhoodPairSearch-members.xhtml -> ../html-full/classgmx_1_1AnalysisNeighborhoodPairSearch-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_589.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1111.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_589.svg -> ../html-full/inherit_graph_1111.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_188.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_348.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_188.svg -> ../html-full/inherit_graph_348.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000103_000052.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000103_000052.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000103_000052.xhtml -> ../html-full/dir_000103_000052.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_423.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_737.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_423.svg -> ../html-full/inherit_graph_737.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_392.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_655.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_392.svg -> ../html-full/inherit_graph_655.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000162.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000017_000162.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000162.xhtml -> ../html-full/dir_000017_000162.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__domdec.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__domdec.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__domdec.svg -> ../html-full/group__module__domdec.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classAtomProxy-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classAtomProxy-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classAtomProxy-members.xhtml -> ../html-full/classAtomProxy-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__sparsematrix-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__sparsematrix-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__sparsematrix-members.xhtml -> ../html-full/structgmx__sparsematrix-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_2.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_2.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_2.png -> ../html-full/form_2.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1HelpWriterContext-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1HelpWriterContext-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1HelpWriterContext-members.xhtml -> ../html-full/classgmx_1_1HelpWriterContext-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_166.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_324.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_166.svg -> ../html-full/inherit_graph_324.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_572.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1079.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_572.svg -> ../html-full/inherit_graph_1079.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_6_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_6_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_6_dark.png -> ../html-full/form_6_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000111_000156.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000111_000156.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000111_000156.xhtml -> ../html-full/dir_000111_000156.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TorchModel__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TorchModel__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TorchModel__inherit__graph.svg -> ../html-full/classgmx_1_1TorchModel__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_8ba78a6afd206a530db53d1b86459b20_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_8ba78a6afd206a530db53d1b86459b20_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_8ba78a6afd206a530db53d1b86459b20_dep.svg -> ../html-full/dir_8ba78a6afd206a530db53d1b86459b20_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1detail_1_1ParamsToFormatterVariants_3_01std_1_1tuple_3_01Ts_8_8_8_01_4_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1test_1_1detail_1_1ParamsToFormatterVariants_3_01std_1_1tuple_3_01Ts_8_8_8_01_4_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1detail_1_1ParamsToFormatterVariants_3_01std_1_1tuple_3_01Ts_8_8_8_01_4_01_4-members.xhtml -> ../html-full/structgmx_1_1test_1_1detail_1_1ParamsToFormatterVariants_3_01std_1_1tuple_3_01Ts_8_8_8_01_4_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000047_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000047_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000047_000002.xhtml -> ../html-full/dir_000047_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ifunc_8cpp__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/ifunc_8cpp__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ifunc_8cpp__incl.svg -> ../html-full/ifunc_8cpp__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOptionManager__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionManager__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOptionManager__coll__graph.svg -> ../html-full/classgmx_1_1FileNameOptionManager__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_30.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_69.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_30.svg -> ../html-full/inherit_graph_69.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1nbnxn__cycle__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1nbnxn__cycle__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1nbnxn__cycle__t-members.xhtml -> ../html-full/classgmx_1_1nbnxn__cycle__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/helptopic_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/helptopic_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/helptopic_8h__incl.svg -> ../html-full/helptopic_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/conftest_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/conftest_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/conftest_8h__incl.svg -> ../html-full/conftest_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetAtomsSupportedFiles__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetAtomsSupportedFiles__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetAtomsSupportedFiles__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1SetAtomsSupportedFiles__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b0856f6b0d80ccb263b2f415c91f9e17_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_b0856f6b0d80ccb263b2f415c91f9e17_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b0856f6b0d80ccb263b2f415c91f9e17_dep.svg -> ../html-full/dir_b0856f6b0d80ccb263b2f415c91f9e17_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classPreprocessingBondAtomType-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classPreprocessingBondAtomType-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classPreprocessingBondAtomType-members.xhtml -> ../html-full/classPreprocessingBondAtomType-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b252a48bab628016606f26349d339e0f_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_b252a48bab628016606f26349d339e0f_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b252a48bab628016606f26349d339e0f_dep.svg -> ../html-full/dir_b252a48bab628016606f26349d339e0f_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumerationWrapper.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumerationWrapper.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumerationWrapper.xhtml -> ../html-full/classgmx_1_1EnumerationWrapper.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CommandLineParser-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CommandLineParser-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CommandLineParser-members.xhtml -> ../html-full/classgmx_1_1CommandLineParser-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LoggerBuilder.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LoggerBuilder.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LoggerBuilder.xhtml -> ../html-full/classgmx_1_1LoggerBuilder.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nvshmem__utils_8cpp__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nvshmem__utils_8cpp__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nvshmem__utils_8cpp__incl.svg -> ../html-full/nvshmem__utils_8cpp__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1CoordinatesAndBoxPreprocessed-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1CoordinatesAndBoxPreprocessed-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1CoordinatesAndBoxPreprocessed-members.xhtml -> ../html-full/structgmx_1_1CoordinatesAndBoxPreprocessed-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpu__data__mgmt_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpu__data__mgmt_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpu__data__mgmt_8h__incl.svg -> ../html-full/gpu__data__mgmt_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/crosscorr_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/crosscorr_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/crosscorr_8h__incl.svg -> ../html-full/crosscorr_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1PlumedInputFilename-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1PlumedInputFilename-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1PlumedInputFilename-members.xhtml -> ../html-full/structgmx_1_1PlumedInputFilename-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/datamodulemanager_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/datamodulemanager_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/datamodulemanager_8h__incl.svg -> ../html-full/datamodulemanager_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestFileInputRedirector__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestFileInputRedirector__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestFileInputRedirector__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1TestFileInputRedirector__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UserInputError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UserInputError__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UserInputError__inherit__graph.svg -> ../html-full/classgmx_1_1UserInputError__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_480.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_873.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_480.svg -> ../html-full/inherit_graph_873.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSimulationGroups-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSimulationGroups-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSimulationGroups-members.xhtml -> ../html-full/structSimulationGroups-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/typetraits_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/typetraits_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/typetraits_8h__incl.svg -> ../html-full/typetraits_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_0b2931843d897cb82c2eadb28739c7d9_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_0b2931843d897cb82c2eadb28739c7d9_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_0b2931843d897cb82c2eadb28739c7d9_dep.svg -> ../html-full/dir_0b2931843d897cb82c2eadb28739c7d9_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesWriteCheckpointData-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MDModulesWriteCheckpointData-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesWriteCheckpointData-members.xhtml -> ../html-full/structgmx_1_1MDModulesWriteCheckpointData-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_119.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_261.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_119.svg -> ../html-full/inherit_graph_261.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestException__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestException__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestException__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1TestException__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestOptionsProvider.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestOptionsProvider.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestOptionsProvider.xhtml -> ../html-full/classgmx_1_1test_1_1TestOptionsProvider.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_17cbbc99af1269e66445656231b09878_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_17cbbc99af1269e66445656231b09878_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_17cbbc99af1269e66445656231b09878_dep.svg -> ../html-full/dir_17cbbc99af1269e66445656231b09878_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/observableshistory_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/observableshistory_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/observableshistory_8h__incl.svg -> ../html-full/observableshistory_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ExactTextMatch__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ExactTextMatch__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ExactTextMatch__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1ExactTextMatch__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_68.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_159.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_68.svg -> ../html-full/inherit_graph_159.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextOutputStream-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextOutputStream-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextOutputStream-members.xhtml -> ../html-full/classgmx_1_1TextOutputStream-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AnalysisDataTestInput-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1AnalysisDataTestInput-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AnalysisDataTestInput-members.xhtml -> ../html-full/classgmx_1_1test_1_1AnalysisDataTestInput-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_95717a81c2d2f4488fb73b9bd8027da2_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_95717a81c2d2f4488fb73b9bd8027da2_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_95717a81c2d2f4488fb73b9bd8027da2_dep.svg -> ../html-full/dir_95717a81c2d2f4488fb73b9bd8027da2_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_3.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_24.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_3.svg -> ../html-full/inherit_graph_24.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_4df9e60096d6dee0822ec0bd769c414e_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_4df9e60096d6dee0822ec0bd769c414e_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_4df9e60096d6dee0822ec0bd769c414e_dep.svg -> ../html-full/dir_4df9e60096d6dee0822ec0bd769c414e_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculeInformation.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structMoleculeInformation.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculeInformation.xhtml -> ../html-full/structMoleculeInformation.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextTableFormatter-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextTableFormatter-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextTableFormatter-members.xhtml -> ../html-full/classgmx_1_1TextTableFormatter-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000072_000065.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000072_000065.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000072_000065.xhtml -> ../html-full/dir_000072_000065.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_378.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_640.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_378.svg -> ../html-full/inherit_graph_640.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_38.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_85.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_38.svg -> ../html-full/inherit_graph_85.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/coordinatetransformation_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/coordinatetransformation_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/coordinatetransformation_8h__incl.svg -> ../html-full/coordinatetransformation_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/hackblock_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/hackblock_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/hackblock_8h__incl.svg -> ../html-full/hackblock_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/any_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/any_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/any_8h__incl.svg -> ../html-full/any_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structInteractionListHandle-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structInteractionListHandle-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structInteractionListHandle-members.xhtml -> ../html-full/structInteractionListHandle-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000014_000066.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000014_000066.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000014_000066.xhtml -> ../html-full/dir_000014_000066.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__group__mdrun.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__group__mdrun.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__group__mdrun.svg -> ../html-full/group__group__mdrun.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_8c428f345b527d2071b666c6f8374398_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_8c428f345b527d2071b666c6f8374398_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_8c428f345b527d2071b666c6f8374398_dep.svg -> ../html-full/dir_8c428f345b527d2071b666c6f8374398_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_191.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_351.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_191.svg -> ../html-full/inherit_graph_351.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CommandLineProgramContext__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CommandLineProgramContext__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CommandLineProgramContext__inherit__graph.svg -> ../html-full/classgmx_1_1CommandLineProgramContext__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_36.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_38.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_36.png -> ../html-full/form_38.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_205.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_369.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_205.svg -> ../html-full/inherit_graph_369.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_201.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_365.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_201.svg -> ../html-full/inherit_graph_365.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_16.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_16.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_16.png -> ../html-full/form_16.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64Fast__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64Fast__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64Fast__inherit__graph.svg -> ../html-full/classgmx_1_1ThreeFry2x64Fast__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__idef.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__idef.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__idef.xhtml -> ../html-full/structt__idef.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringOption-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOption-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringOption-members.xhtml -> ../html-full/classgmx_1_1StringOption-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsModifyingTypeVisitor__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionsModifyingTypeVisitor__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsModifyingTypeVisitor__coll__graph.svg -> ../html-full/classgmx_1_1OptionsModifyingTypeVisitor__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/boxdeformation_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/boxdeformation_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/boxdeformation_8h__incl.svg -> ../html-full/boxdeformation_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_a404b2cbf9db2e547ba9696baa2a562b_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_a404b2cbf9db2e547ba9696baa2a562b_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_a404b2cbf9db2e547ba9696baa2a562b_dep.svg -> ../html-full/dir_a404b2cbf9db2e547ba9696baa2a562b_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ModuleSelection__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ModuleSelection__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ModuleSelection__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1ModuleSelection__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__im__ei__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__im__ei__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__im__ei__t-members.xhtml -> ../html-full/structgmx_1_1nbnxn__im__ei__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_345.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_589.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_345.svg -> ../html-full/inherit_graph_589.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/devicebuffer_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/devicebuffer_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/devicebuffer_8h__incl.svg -> ../html-full/devicebuffer_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000029_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000029_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000029_000002.xhtml -> ../html-full/dir_000029_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_21.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_21.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_21.png -> ../html-full/form_21.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_53.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_140.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_53.svg -> ../html-full/inherit_graph_140.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_nbnxm.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/page_nbnxm.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_nbnxm.xhtml -> ../html-full/page_nbnxm.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_126.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_276.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_126.svg -> ../html-full/inherit_graph_276.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IFrameConverter__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IFrameConverter__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IFrameConverter__inherit__graph.svg -> ../html-full/classgmx_1_1IFrameConverter__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceProviderOutput-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceProviderOutput-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceProviderOutput-members.xhtml -> ../html-full/classgmx_1_1ForceProviderOutput-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setatoms_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/setatoms_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setatoms_8h__incl.svg -> ../html-full/setatoms_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_2a7e973503d881e60df68eed40a2f16a_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_2a7e973503d881e60df68eed40a2f16a_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_2a7e973503d881e60df68eed40a2f16a_dep.svg -> ../html-full/dir_2a7e973503d881e60df68eed40a2f16a_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1AlignedArray_3_01float_00_01N_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1AlignedArray_3_01float_00_01N_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1AlignedArray_3_01float_00_01N_01_4-members.xhtml -> ../html-full/structgmx_1_1AlignedArray_3_01float_00_01N_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_266.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_470.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_266.svg -> ../html-full/inherit_graph_470.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculeBlockIndices.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structMoleculeBlockIndices.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculeBlockIndices.xhtml -> ../html-full/structMoleculeBlockIndices.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TrajectoryAnalysisModule-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TrajectoryAnalysisModule-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TrajectoryAnalysisModule-members.xhtml -> ../html-full/classgmx_1_1TrajectoryAnalysisModule-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GaussianSpreadKernelParameters_1_1PositionAndAmplitude__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1GaussianSpreadKernelParameters_1_1PositionAndAmplitude__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GaussianSpreadKernelParameters_1_1PositionAndAmplitude__coll__graph.svg -> ../html-full/structgmx_1_1GaussianSpreadKernelParameters_1_1PositionAndAmplitude__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000090_000007.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000090_000007.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000090_000007.xhtml -> ../html-full/dir_000090_000007.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ConvertTprInfo.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ConvertTprInfo.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ConvertTprInfo.xhtml -> ../html-full/classgmx_1_1ConvertTprInfo.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceWithShiftForces.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceWithShiftForces.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceWithShiftForces.xhtml -> ../html-full/classgmx_1_1ForceWithShiftForces.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_14.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_14.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_14.svg -> ../html-full/msc_inline_mscgraph_14.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_567.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1059.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_567.svg -> ../html-full/inherit_graph_1059.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimdDInt32Tag.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SimdDInt32Tag.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimdDInt32Tag.xhtml -> ../html-full/structgmx_1_1SimdDInt32Tag.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gmx__lmcurve_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gmx__lmcurve_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gmx__lmcurve_8h__incl.svg -> ../html-full/gmx__lmcurve_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IFrameConverter.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IFrameConverter.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IFrameConverter.xhtml -> ../html-full/classgmx_1_1IFrameConverter.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/polynomials_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/polynomials_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/polynomials_8h__incl.svg -> ../html-full/polynomials_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MissingElementConnectionError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MissingElementConnectionError-members.xhtml -> ../html-full/classgmx_1_1MissingElementConnectionError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__idef__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__idef__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__idef__coll__graph.svg -> ../html-full/structt__idef__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__enerdata__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__enerdata__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__enerdata__t-members.xhtml -> ../html-full/structgmx__enerdata__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceWithVirial__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceWithVirial__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceWithVirial__coll__graph.svg -> ../html-full/classgmx_1_1ForceWithVirial__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_527.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_969.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_527.svg -> ../html-full/inherit_graph_969.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_295.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_515.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_295.svg -> ../html-full/inherit_graph_515.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_161.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_319.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_161.svg -> ../html-full/inherit_graph_319.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IFileOutputRedirector-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IFileOutputRedirector-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IFileOutputRedirector-members.xhtml -> ../html-full/classgmx_1_1IFileOutputRedirector-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setenv_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/setenv_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setenv_8h__incl.svg -> ../html-full/setenv_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_533.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_984.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_533.svg -> ../html-full/inherit_graph_984.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OutputRequirements-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OutputRequirements-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OutputRequirements-members.xhtml -> ../html-full/structgmx_1_1OutputRequirements-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StandardInputStream__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StandardInputStream__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StandardInputStream__inherit__graph.svg -> ../html-full/classgmx_1_1StandardInputStream__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/template_8cpp__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/template_8cpp__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/template_8cpp__incl.svg -> ../html-full/template_8cpp__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_234.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_429.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_234.svg -> ../html-full/inherit_graph_429.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_189.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_349.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_189.svg -> ../html-full/inherit_graph_349.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionInfo-members.xhtml -> ../html-full/classgmx_1_1SelectionOptionInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GpuTaskAssignments-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1GpuTaskAssignments-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GpuTaskAssignments-members.xhtml -> ../html-full/classgmx_1_1GpuTaskAssignments-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ElementNotFoundError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ElementNotFoundError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ElementNotFoundError-members.xhtml -> ../html-full/classgmx_1_1ElementNotFoundError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_159.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_317.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_159.svg -> ../html-full/inherit_graph_317.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000031_000100.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000031_000100.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000031_000100.xhtml -> ../html-full/dir_000031_000100.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000166_000082.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000166_000082.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000166_000082.xhtml -> ../html-full/dir_000166_000082.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/broadcaststructs_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/broadcaststructs_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/broadcaststructs_8h__incl.svg -> ../html-full/broadcaststructs_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_410.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_694.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_410.svg -> ../html-full/inherit_graph_694.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_29.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_31.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_29.png -> ../html-full/form_31.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/runner_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/runner_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/runner_8h__incl.svg -> ../html-full/runner_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gromacs_2mdrunutility_2freeenergy_8cpp.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gromacs_2mdrunutility_2freeenergy_8cpp.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gromacs_2mdrunutility_2freeenergy_8cpp.xhtml -> ../html-full/gromacs_2mdrunutility_2freeenergy_8cpp.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/updategroups_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/updategroups_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/updategroups_8h__incl.svg -> ../html-full/updategroups_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_6dbdbb1d21ecddcc048cc00cefbd3a78_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_6dbdbb1d21ecddcc048cc00cefbd3a78_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_6dbdbb1d21ecddcc048cc00cefbd3a78_dep.svg -> ../html-full/dir_6dbdbb1d21ecddcc048cc00cefbd3a78_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractAnalysisArrayData__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractAnalysisArrayData__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractAnalysisArrayData__coll__graph.svg -> ../html-full/classgmx_1_1AbstractAnalysisArrayData__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000031_000026.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000031_000026.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000031_000026.xhtml -> ../html-full/dir_000031_000026.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/include_2gromacs_2utility_2bitmask_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/include_2gromacs_2utility_2bitmask_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/include_2gromacs_2utility_2bitmask_8h__incl.svg -> ../html-full/include_2gromacs_2utility_2bitmask_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c7469e0bc32a5001ddd4092216283533.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_c7469e0bc32a5001ddd4092216283533.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c7469e0bc32a5001ddd4092216283533.xhtml -> ../html-full/dir_c7469e0bc32a5001ddd4092216283533.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classGpuRegionTimerImpl-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classGpuRegionTimerImpl-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classGpuRegionTimerImpl-members.xhtml -> ../html-full/classGpuRegionTimerImpl-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataLifetimeModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataLifetimeModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataLifetimeModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataLifetimeModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_489.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_897.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_489.svg -> ../html-full/inherit_graph_897.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IMDModule-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IMDModule-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IMDModule-members.xhtml -> ../html-full/classgmx_1_1IMDModule-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LegacyEnumOption__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LegacyEnumOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LegacyEnumOption__coll__graph.svg -> ../html-full/classgmx_1_1LegacyEnumOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataStorageFrame-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataStorageFrame-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataStorageFrame-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataStorageFrame-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_415.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_706.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_415.svg -> ../html-full/inherit_graph_706.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_27.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_63.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_27.svg -> ../html-full/inherit_graph_63.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BooleanOptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BooleanOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BooleanOptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1BooleanOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_202.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_366.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_202.svg -> ../html-full/inherit_graph_366.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyAccumulator_3_01false_00_01true_01_4.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyAccumulator_3_01false_00_01true_01_4.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyAccumulator_3_01false_00_01true_01_4.xhtml -> ../html-full/classgmx_1_1EnergyAccumulator_3_01false_00_01true_01_4.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_585.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1102.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_585.svg -> ../html-full/inherit_graph_1102.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSystemMomentum.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSystemMomentum.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSystemMomentum.xhtml -> ../html-full/structSystemMomentum.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1StaticLog2_3_011_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1StaticLog2_3_011_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1StaticLog2_3_011_01_4-members.xhtml -> ../html-full/structgmx_1_1StaticLog2_3_011_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1AnalyticalSplineTableInput-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1AnalyticalSplineTableInput-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1AnalyticalSplineTableInput-members.xhtml -> ../html-full/structgmx_1_1AnalyticalSplineTableInput-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gmxmpi_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gmxmpi_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gmxmpi_8h__incl.svg -> ../html-full/gmxmpi_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesAtomsRedistributedSignal__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MDModulesAtomsRedistributedSignal__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesAtomsRedistributedSignal__coll__graph.svg -> ../html-full/structgmx_1_1MDModulesAtomsRedistributedSignal__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1InstallationPrefixInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1InstallationPrefixInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1InstallationPrefixInfo-members.xhtml -> ../html-full/structgmx_1_1InstallationPrefixInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextInputFile__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextInputFile__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextInputFile__coll__graph.svg -> ../html-full/classgmx_1_1TextInputFile__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyGroupsPerCluster.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyGroupsPerCluster.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyGroupsPerCluster.xhtml -> ../html-full/classgmx_1_1EnergyGroupsPerCluster.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000135_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000135_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000135_000002.xhtml -> ../html-full/dir_000135_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_56293306df9b62cfc470e5d2417454ba.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_56293306df9b62cfc470e5d2417454ba.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_56293306df9b62cfc470e5d2417454ba.xhtml -> ../html-full/dir_56293306df9b62cfc470e5d2417454ba.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GromacsException__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1GromacsException__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GromacsException__inherit__graph.svg -> ../html-full/classgmx_1_1GromacsException__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_331.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_564.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_331.svg -> ../html-full/inherit_graph_564.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_116.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_258.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_116.svg -> ../html-full/inherit_graph_258.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_358.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_611.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_358.svg -> ../html-full/inherit_graph_611.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_4b9e53d55f9e039e1cf3b481d5abf6a6_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_4b9e53d55f9e039e1cf3b481d5abf6a6_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_4b9e53d55f9e039e1cf3b481d5abf6a6_dep.svg -> ../html-full/dir_4b9e53d55f9e039e1cf3b481d5abf6a6_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tests_2requirements_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tests_2requirements_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tests_2requirements_8h__incl.svg -> ../html-full/tests_2requirements_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TopologyData-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TopologyData-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TopologyData-members.xhtml -> ../html-full/classgmx_1_1TopologyData-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_316.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_545.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_316.svg -> ../html-full/inherit_graph_545.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_117.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_259.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_117.svg -> ../html-full/inherit_graph_259.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4Float-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Simd4Float-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4Float-members.xhtml -> ../html-full/classgmx_1_1Simd4Float-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_577.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1089.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_577.svg -> ../html-full/inherit_graph_1089.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InteractiveMD-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InteractiveMD-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InteractiveMD-members.xhtml -> ../html-full/classgmx_1_1InteractiveMD-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractOptionSection__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractOptionSection__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractOptionSection__inherit__graph.svg -> ../html-full/classgmx_1_1AbstractOptionSection__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000071_000003.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000071_000003.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000071_000003.xhtml -> ../html-full/dir_000071_000003.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b1cc3c1f7e4ffa781d72a73ef80cd151.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_b1cc3c1f7e4ffa781d72a73ef80cd151.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b1cc3c1f7e4ffa781d72a73ef80cd151.xhtml -> ../html-full/dir_b1cc3c1f7e4ffa781d72a73ef80cd151.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1InstallationPrefixInfo.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1InstallationPrefixInfo.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1InstallationPrefixInfo.xhtml -> ../html-full/structgmx_1_1InstallationPrefixInfo.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/template__mp_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/template__mp_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/template__mp_8h__incl.svg -> ../html-full/template__mp_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LogLevelHelper.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LogLevelHelper.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LogLevelHelper.xhtml -> ../html-full/classgmx_1_1LogLevelHelper.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/lifetime_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/lifetime_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/lifetime_8h__incl.svg -> ../html-full/lifetime_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSystemMomenta-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSystemMomenta-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSystemMomenta-members.xhtml -> ../html-full/structSystemMomenta-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/bonded_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/bonded_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/bonded_8h__incl.svg -> ../html-full/bonded_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1NumaNode.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HardwareTopology_1_1NumaNode.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1NumaNode.xhtml -> ../html-full/structgmx_1_1HardwareTopology_1_1NumaNode.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlineinit_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlineinit_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlineinit_8h__incl.svg -> ../html-full/cmdlineinit_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_451.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_767.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_451.svg -> ../html-full/inherit_graph_767.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1PotSwitch_01_4.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1PotSwitch_01_4.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1PotSwitch_01_4.xhtml -> ../html-full/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1PotSwitch_01_4.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LocalTopologyChecker-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LocalTopologyChecker-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LocalTopologyChecker-members.xhtml -> ../html-full/classgmx_1_1LocalTopologyChecker-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1OutputSelectorDeathTest-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1OutputSelectorDeathTest-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1OutputSelectorDeathTest-members.xhtml -> ../html-full/classgmx_1_1test_1_1OutputSelectorDeathTest-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataValue-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataValue-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataValue-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataValue-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_78.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_178.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_78.svg -> ../html-full/inherit_graph_178.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1DomainCommBackward_1_1ColumnInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1DomainCommBackward_1_1ColumnInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1DomainCommBackward_1_1ColumnInfo-members.xhtml -> ../html-full/structgmx_1_1DomainCommBackward_1_1ColumnInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_ff6231185987059d271135972f82570e_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_ff6231185987059d271135972f82570e_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_ff6231185987059d271135972f82570e_dep.svg -> ../html-full/dir_ff6231185987059d271135972f82570e_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/math_2include_2gromacs_2math_2matrix_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/math_2include_2gromacs_2math_2matrix_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/math_2include_2gromacs_2math_2matrix_8h__incl.svg -> ../html-full/math_2include_2gromacs_2math_2matrix_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetForceSupportedFiles__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetForceSupportedFiles__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetForceSupportedFiles__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1SetForceSupportedFiles__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000045_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000045_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000045_000002.xhtml -> ../html-full/dir_000045_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structNumPmeDomains.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structNumPmeDomains.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structNumPmeDomains.xhtml -> ../html-full/structNumPmeDomains.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000146_000170.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000146_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000146_000170.xhtml -> ../html-full/dir_000146_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IonSwapping-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IonSwapping-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IonSwapping-members.xhtml -> ../html-full/classgmx_1_1IonSwapping-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1871851d9cfb65be92ceb250f0610eb5.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_1871851d9cfb65be92ceb250f0610eb5.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1871851d9cfb65be92ceb250f0610eb5.xhtml -> ../html-full/dir_1871851d9cfb65be92ceb250f0610eb5.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_19.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_19.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_19.svg -> ../html-full/msc_inline_mscgraph_19.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeEqualsISize_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeEqualsISize_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeEqualsISize_01_4-members.xhtml -> ../html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeEqualsISize_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nonbonded__verlet__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nonbonded__verlet__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nonbonded__verlet__t-members.xhtml -> ../html-full/structgmx_1_1nonbonded__verlet__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000085_000169.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000085_000169.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000085_000169.xhtml -> ../html-full/dir_000085_000169.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_450.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_766.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_450.svg -> ../html-full/inherit_graph_766.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dynsections.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dynsections.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dynsections.js -> ../html-full/dynsections.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classDeviceStream-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classDeviceStream-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classDeviceStream-members.xhtml -> ../html-full/classDeviceStream-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_func_u.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_func_u.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_func_u.xhtml -> ../html-full/namespacemembers_func_u.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/logger_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/logger_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/logger_8h__incl.svg -> ../html-full/logger_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/hip__kernel__utils_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/hip__kernel__utils_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/hip__kernel__utils_8h__incl.svg -> ../html-full/hip__kernel__utils_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/indexutil_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/indexutil_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/indexutil_8h__incl.svg -> ../html-full/indexutil_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisData__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisData__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisData__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisData__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UpdateGroups.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UpdateGroups.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UpdateGroups.xhtml -> ../html-full/classgmx_1_1UpdateGroups.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_12.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_42.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_12.svg -> ../html-full/inherit_graph_42.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setprecision_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/setprecision_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setprecision_8h__incl.svg -> ../html-full/setprecision_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataBinAverageModule-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataBinAverageModule-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataBinAverageModule-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataBinAverageModule-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesWriteCheckpointData__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MDModulesWriteCheckpointData__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesWriteCheckpointData__coll__graph.svg -> ../html-full/structgmx_1_1MDModulesWriteCheckpointData__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationInstabilityError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationInstabilityError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationInstabilityError__coll__graph.svg -> ../html-full/classgmx_1_1SimulationInstabilityError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_34.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_81.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_34.svg -> ../html-full/inherit_graph_81.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000032_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000032_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000032_000002.xhtml -> ../html-full/dir_000032_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nrjac_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nrjac_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nrjac_8h.xhtml -> ../html-full/nrjac_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringOutputStream__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOutputStream__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringOutputStream__coll__graph.svg -> ../html-full/classgmx_1_1StringOutputStream__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_435.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_749.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_435.svg -> ../html-full/inherit_graph_749.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000146_000156.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000146_000156.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000146_000156.xhtml -> ../html-full/dir_000146_000156.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__event__ocl_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/device__event__ocl_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__event__ocl_8h.xhtml -> ../html-full/device__event__ocl_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_354.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_607.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_354.svg -> ../html-full/inherit_graph_607.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CompositeHelpTopic__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CompositeHelpTopic__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CompositeHelpTopic__inherit__graph.svg -> ../html-full/classgmx_1_1CompositeHelpTopic__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_570.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1075.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_570.svg -> ../html-full/inherit_graph_1075.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structBondedInteraction.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structBondedInteraction.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structBondedInteraction.xhtml -> ../html-full/structBondedInteraction.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsTypeVisitor__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionsTypeVisitor__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsTypeVisitor__inherit__graph.svg -> ../html-full/classgmx_1_1OptionsTypeVisitor__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1NumericalSplineTableInput.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1NumericalSplineTableInput.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1NumericalSplineTableInput.xhtml -> ../html-full/structgmx_1_1NumericalSplineTableInput.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ffparams__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__ffparams__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ffparams__t.xhtml -> ../html-full/structgmx__ffparams__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_538.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_996.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_538.svg -> ../html-full/inherit_graph_996.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1WriteCheckpointDataHolder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1WriteCheckpointDataHolder-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1WriteCheckpointDataHolder-members.xhtml -> ../html-full/classgmx_1_1WriteCheckpointDataHolder-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataModuleSerial-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataModuleSerial-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataModuleSerial-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataModuleSerial-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdDouble-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimdDouble-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdDouble-members.xhtml -> ../html-full/classgmx_1_1SimdDouble-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Options__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Options__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Options__inherit__graph.svg -> ../html-full/classgmx_1_1Options__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringInputStream__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringInputStream__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringInputStream__coll__graph.svg -> ../html-full/classgmx_1_1StringInputStream__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_132.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_284.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_132.svg -> ../html-full/inherit_graph_284.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpueventsynchronizer__helpers_8cpp.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpueventsynchronizer__helpers_8cpp.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpueventsynchronizer__helpers_8cpp.xhtml -> ../html-full/gpueventsynchronizer__helpers_8cpp.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ExponentialDistribution-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ExponentialDistribution-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ExponentialDistribution-members.xhtml -> ../html-full/classgmx_1_1ExponentialDistribution-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_343.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_585.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_343.svg -> ../html-full/inherit_graph_585.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_376.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_638.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_376.svg -> ../html-full/inherit_graph_638.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1e6ddf929e6679f18ebcc713bf7c5cec.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_1e6ddf929e6679f18ebcc713bf7c5cec.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1e6ddf929e6679f18ebcc713bf7c5cec.xhtml -> ../html-full/dir_1e6ddf929e6679f18ebcc713bf7c5cec.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataLifetimeModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataLifetimeModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataLifetimeModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataLifetimeModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_8c428f345b527d2071b666c6f8374398.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_8c428f345b527d2071b666c6f8374398.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_8c428f345b527d2071b666c6f8374398.xhtml -> ../html-full/dir_8c428f345b527d2071b666c6f8374398.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesEnergyOutputToQMMMRequestChecker-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MDModulesEnergyOutputToQMMMRequestChecker-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesEnergyOutputToQMMMRequestChecker-members.xhtml -> ../html-full/structgmx_1_1MDModulesEnergyOutputToQMMMRequestChecker-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_10.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_10.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_10.png -> ../html-full/form_10.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_556.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1036.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_556.svg -> ../html-full/inherit_graph_1036.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_165.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_323.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_165.svg -> ../html-full/inherit_graph_323.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/vsite_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/vsite_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/vsite_8h__incl.svg -> ../html-full/vsite_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DirectoryEnumerator-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DirectoryEnumerator-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DirectoryEnumerator-members.xhtml -> ../html-full/classgmx_1_1DirectoryEnumerator-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Int64Option__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64Option__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Int64Option__coll__graph.svg -> ../html-full/classgmx_1_1Int64Option__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_35_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_37_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_35_dark.png -> ../html-full/form_37_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_292.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_512.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_292.svg -> ../html-full/inherit_graph_512.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classekinstate__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classekinstate__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classekinstate__t-members.xhtml -> ../html-full/classekinstate__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000074_000169.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000074_000169.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000074_000169.xhtml -> ../html-full/dir_000074_000169.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_196.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_356.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_196.svg -> ../html-full/inherit_graph_356.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nav_h.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nav_h.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nav_h.png -> ../html-full/nav_h.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextInputStream.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextInputStream.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextInputStream.xhtml -> ../html-full/classgmx_1_1TextInputStream.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__group__libraryapi.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__group__libraryapi.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__group__libraryapi.svg -> ../html-full/group__group__libraryapi.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000065_000008.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000065_000008.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000065_000008.xhtml -> ../html-full/dir_000065_000008.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1detail_1_1IsTuple.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1test_1_1detail_1_1IsTuple.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1detail_1_1IsTuple.xhtml -> ../html-full/structgmx_1_1test_1_1detail_1_1IsTuple.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_52.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_139.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_52.svg -> ../html-full/inherit_graph_139.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1CrystallographicLabels.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1CrystallographicLabels.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1CrystallographicLabels.xhtml -> ../html-full/structgmx_1_1CrystallographicLabels.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__event__sycl_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/device__event__sycl_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__event__sycl_8h.xhtml -> ../html-full/device__event__sycl_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UnionFinder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UnionFinder-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UnionFinder-members.xhtml -> ../html-full/classgmx_1_1UnionFinder-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tests_2outputadapters_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tests_2outputadapters_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tests_2outputadapters_8h__incl.svg -> ../html-full/tests_2outputadapters_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/fixedcapacityvector_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/fixedcapacityvector_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/fixedcapacityvector_8h__incl.svg -> ../html-full/fixedcapacityvector_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/impl__reference__util__double_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/impl__reference__util__double_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/impl__reference__util__double_8h__incl.svg -> ../html-full/impl__reference__util__double_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_112.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_250.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_112.svg -> ../html-full/inherit_graph_250.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ModuleSelection-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ModuleSelection-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ModuleSelection-members.xhtml -> ../html-full/classgmx_1_1test_1_1ModuleSelection-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_55e6b9bceb5e3e08725efcf4929777ec_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_55e6b9bceb5e3e08725efcf4929777ec_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_55e6b9bceb5e3e08725efcf4929777ec_dep.svg -> ../html-full/dir_55e6b9bceb5e3e08725efcf4929777ec_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringOption__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringOption__coll__graph.svg -> ../html-full/classgmx_1_1StringOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOption-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOption-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOption-members.xhtml -> ../html-full/classgmx_1_1FileNameOption-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000137_000170.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000137_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000137_000170.xhtml -> ../html-full/dir_000137_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_240.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_435.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_240.svg -> ../html-full/inherit_graph_435.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_382.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_644.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_382.svg -> ../html-full/inherit_graph_644.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ffparams__t__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__ffparams__t__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ffparams__t__coll__graph.svg -> ../html-full/structgmx__ffparams__t__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TimeUnitBehavior__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitBehavior__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TimeUnitBehavior__inherit__graph.svg -> ../html-full/classgmx_1_1TimeUnitBehavior__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_285.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_507.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_285.svg -> ../html-full/inherit_graph_507.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1ForceSwitch_01_4.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1ForceSwitch_01_4.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1ForceSwitch_01_4.xhtml -> ../html-full/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1ForceSwitch_01_4.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/displacement_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/displacement_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/displacement_8h__incl.svg -> ../html-full/displacement_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsBehaviorCollection-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionsBehaviorCollection-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsBehaviorCollection-members.xhtml -> ../html-full/classgmx_1_1OptionsBehaviorCollection-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/stringtest_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/stringtest_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/stringtest_8h__incl.svg -> ../html-full/stringtest_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_6.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_6.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_6.svg -> ../html-full/msc_inline_mscgraph_6.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__kernel_01_4__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__kernel_01_4__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__kernel_01_4__inherit__graph.svg -> ../html-full/structgmx_1_1OpenClTraits_3_01cl__kernel_01_4__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetVelocities__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetVelocities__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetVelocities__coll__graph.svg -> ../html-full/classgmx_1_1SetVelocities__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationInstabilityError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationInstabilityError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationInstabilityError__inherit__graph.svg -> ../html-full/classgmx_1_1SimulationInstabilityError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractSimpleHelpTopic__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractSimpleHelpTopic__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractSimpleHelpTopic__coll__graph.svg -> ../html-full/classgmx_1_1AbstractSimpleHelpTopic__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Machine__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HardwareTopology_1_1Machine__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Machine__coll__graph.svg -> ../html-full/structgmx_1_1HardwareTopology_1_1Machine__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_20_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_20_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_20_dark.png -> ../html-full/form_20_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_606.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1154.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_606.svg -> ../html-full/inherit_graph_1154.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_195.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_354.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_195.svg -> ../html-full/inherit_graph_354.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structTpxFileHeader.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structTpxFileHeader.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structTpxFileHeader.xhtml -> ../html-full/structTpxFileHeader.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000023_000019.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000023_000019.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000023_000019.xhtml -> ../html-full/dir_000023_000019.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_107.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_244.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_107.svg -> ../html-full/inherit_graph_244.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/optionsvisitor_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/optionsvisitor_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/optionsvisitor_8h__incl.svg -> ../html-full/optionsvisitor_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000163_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000163_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000163_000002.xhtml -> ../html-full/dir_000163_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NotImplementedError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NotImplementedError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NotImplementedError-members.xhtml -> ../html-full/classgmx_1_1NotImplementedError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LegacyInput-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LegacyInput-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LegacyInput-members.xhtml -> ../html-full/classgmx_1_1LegacyInput-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_139.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_293.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_139.svg -> ../html-full/inherit_graph_293.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionManager__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionManager__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionManager__inherit__graph.svg -> ../html-full/classgmx_1_1SelectionOptionManager__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c3baf0acb816458bdf00c5bd3425f4d5.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_c3baf0acb816458bdf00c5bd3425f4d5.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c3baf0acb816458bdf00c5bd3425f4d5.xhtml -> ../html-full/dir_c3baf0acb816458bdf00c5bd3425f4d5.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IKeyValueTreeTransformRules-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IKeyValueTreeTransformRules-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IKeyValueTreeTransformRules-members.xhtml -> ../html-full/classgmx_1_1IKeyValueTreeTransformRules-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_476.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_862.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_476.svg -> ../html-full/inherit_graph_862.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_542.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1003.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_542.svg -> ../html-full/inherit_graph_1003.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1Range_1_1iterator-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1Range_1_1iterator-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1Range_1_1iterator-members.xhtml -> ../html-full/structgmx_1_1Range_1_1iterator-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MtsLevel.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MtsLevel.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MtsLevel.xhtml -> ../html-full/structgmx_1_1MtsLevel.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1871851d9cfb65be92ceb250f0610eb5_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_1871851d9cfb65be92ceb250f0610eb5_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1871851d9cfb65be92ceb250f0610eb5_dep.svg -> ../html-full/dir_1871851d9cfb65be92ceb250f0610eb5_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx__ga2la__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx__ga2la__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx__ga2la__t-members.xhtml -> ../html-full/classgmx__ga2la__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_df09b5ba214e360ecb99468cfd14e9e7_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_df09b5ba214e360ecb99468cfd14e9e7_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_df09b5ba214e360ecb99468cfd14e9e7_dep.svg -> ../html-full/dir_df09b5ba214e360ecb99468cfd14e9e7_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme__gpu__settings_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pme__gpu__settings_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme__gpu__settings_8h__incl.svg -> ../html-full/pme__gpu__settings_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlinehelpwriter_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlinehelpwriter_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlinehelpwriter_8h__incl.svg -> ../html-full/cmdlinehelpwriter_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IntegerOption__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IntegerOption__coll__graph.svg -> ../html-full/classgmx_1_1IntegerOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_2b08982de72be8ca36e1d07056b55a13_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_2b08982de72be8ca36e1d07056b55a13_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_2b08982de72be8ca36e1d07056b55a13_dep.svg -> ../html-full/dir_2b08982de72be8ca36e1d07056b55a13_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_544.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1005.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_544.svg -> ../html-full/inherit_graph_1005.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/com_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/com_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/com_8h__incl.svg -> ../html-full/com_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_103.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_240.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_103.svg -> ../html-full/inherit_graph_240.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataFrameRef-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataFrameRef-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataFrameRef-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataFrameRef-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__filenm-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__filenm-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__filenm-members.xhtml -> ../html-full/structt__filenm-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_442.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_756.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_442.svg -> ../html-full/inherit_graph_756.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FixedCapacityVector.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FixedCapacityVector.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FixedCapacityVector.xhtml -> ../html-full/classgmx_1_1FixedCapacityVector.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_241.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_436.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_241.svg -> ../html-full/inherit_graph_436.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/helpformat_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/helpformat_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/helpformat_8h__incl.svg -> ../html-full/helpformat_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1QMInputFileName-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1QMInputFileName-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1QMInputFileName-members.xhtml -> ../html-full/structgmx_1_1QMInputFileName-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_59.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_149.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_59.svg -> ../html-full/inherit_graph_149.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_462.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_779.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_462.svg -> ../html-full/inherit_graph_779.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1WholeMoleculeTransform-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1WholeMoleculeTransform-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1WholeMoleculeTransform-members.xhtml -> ../html-full/classgmx_1_1WholeMoleculeTransform-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_347.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_596.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_347.svg -> ../html-full/inherit_graph_596.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/naming_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/naming_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/naming_8h__incl.svg -> ../html-full/naming_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSystemMomentum-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSystemMomentum-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSystemMomentum-members.xhtml -> ../html-full/structSystemMomentum-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ExactTextMatch-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ExactTextMatch-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ExactTextMatch-members.xhtml -> ../html-full/classgmx_1_1test_1_1ExactTextMatch-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_309.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_536.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_309.svg -> ../html-full/inherit_graph_536.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1NbnxnPairlistCpu-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1NbnxnPairlistCpu-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1NbnxnPairlistCpu-members.xhtml -> ../html-full/structgmx_1_1NbnxnPairlistCpu-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_a504950c834d58a27b0bd71a5abd3a11.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_a504950c834d58a27b0bd71a5abd3a11.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_a504950c834d58a27b0bd71a5abd3a11.xhtml -> ../html-full/dir_a504950c834d58a27b0bd71a5abd3a11.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/abstractdata_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/abstractdata_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/abstractdata_8h__incl.svg -> ../html-full/abstractdata_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PaddedVector.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PaddedVector.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PaddedVector.xhtml -> ../html-full/classgmx_1_1PaddedVector.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_342.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_582.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_342.svg -> ../html-full/inherit_graph_582.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestOptionsProvider-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestOptionsProvider-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestOptionsProvider-members.xhtml -> ../html-full/classgmx_1_1test_1_1TestOptionsProvider-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_28.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_64.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_28.svg -> ../html-full/inherit_graph_64.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StopHandlerBuilder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StopHandlerBuilder-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StopHandlerBuilder-members.xhtml -> ../html-full/classgmx_1_1StopHandlerBuilder-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1IsSerializableEnum-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1IsSerializableEnum-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1IsSerializableEnum-members.xhtml -> ../html-full/structgmx_1_1IsSerializableEnum-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_624186332b690fb09aa040ec7109715b_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_624186332b690fb09aa040ec7109715b_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_624186332b690fb09aa040ec7109715b_dep.svg -> ../html-full/dir_624186332b690fb09aa040ec7109715b_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_10_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_10_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_10_dark.png -> ../html-full/form_10_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gputraits_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gputraits_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gputraits_8h__incl.svg -> ../html-full/gputraits_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InvalidInputError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InvalidInputError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InvalidInputError-members.xhtml -> ../html-full/classgmx_1_1InvalidInputError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000045_000026.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000045_000026.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000045_000026.xhtml -> ../html-full/dir_000045_000026.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_j.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_j.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_j.xhtml -> ../html-full/namespacemembers_j.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1detail_1_1FormatterVariant_3_01Enum_00_01typename_01std_1_1enable__if__t_3_acb6dee1ce56d1306a9910143bc22f09.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1test_1_1detail_1_1FormatterVariant_3_01Enum_00_01typename_01std_1_1enable__if__t_3_acb6dee1ce56d1306a9910143bc22f09.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1detail_1_1FormatterVariant_3_01Enum_00_01typename_01std_1_1enable__if__t_3_acb6dee1ce56d1306a9910143bc22f09.xhtml -> ../html-full/structgmx_1_1test_1_1detail_1_1FormatterVariant_3_01Enum_00_01typename_01std_1_1enable__if__t_3_acb6dee1ce56d1306a9910143bc22f09.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_35311b9bd028366f3a4c4732c958bfe5.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_35311b9bd028366f3a4c4732c958bfe5.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_35311b9bd028366f3a4c4732c958bfe5.xhtml -> ../html-full/dir_35311b9bd028366f3a4c4732c958bfe5.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_359.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_613.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_359.svg -> ../html-full/inherit_graph_613.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gmxsycl_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gmxsycl_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gmxsycl_8h__incl.svg -> ../html-full/gmxsycl_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_284.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_506.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_284.svg -> ../html-full/inherit_graph_506.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_598.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1128.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_598.svg -> ../html-full/inherit_graph_1128.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_517.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_957.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_517.svg -> ../html-full/inherit_graph_957.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/jquery.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/jquery.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/jquery.js -> ../html-full/jquery.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_fa16baa95be1082e33976e526f10737d_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_fa16baa95be1082e33976e526f10737d_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_fa16baa95be1082e33976e526f10737d_dep.svg -> ../html-full/dir_fa16baa95be1082e33976e526f10737d_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1StaticLog2_3_010_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1StaticLog2_3_010_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1StaticLog2_3_010_01_4-members.xhtml -> ../html-full/structgmx_1_1StaticLog2_3_010_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/atomdata_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/atomdata_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/atomdata_8h__incl.svg -> ../html-full/atomdata_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOptionsBehavior__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOptionsBehavior__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOptionsBehavior__inherit__graph.svg -> ../html-full/classgmx_1_1IOptionsBehavior__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BoxDeformationHandle.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BoxDeformationHandle.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BoxDeformationHandle.xhtml -> ../html-full/classgmx_1_1BoxDeformationHandle.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000021_000071.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000021_000071.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000021_000071.xhtml -> ../html-full/dir_000021_000071.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ffparams__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__ffparams__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ffparams__t-members.xhtml -> ../html-full/structgmx__ffparams__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000157_000028.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000157_000028.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000157_000028.xhtml -> ../html-full/dir_000157_000028.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4Double.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Simd4Double.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4Double.xhtml -> ../html-full/classgmx_1_1Simd4Double.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__group__analysismodules.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__group__analysismodules.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__group__analysismodules.svg -> ../html-full/group__group__analysismodules.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_09272e6ff19dc4e5390c3d279a55f783_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_09272e6ff19dc4e5390c3d279a55f783_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_09272e6ff19dc4e5390c3d279a55f783_dep.svg -> ../html-full/dir_09272e6ff19dc4e5390c3d279a55f783_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000144_000052.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000144_000052.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000144_000052.xhtml -> ../html-full/dir_000144_000052.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_282.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_504.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_282.svg -> ../html-full/inherit_graph_504.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_362.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_622.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_362.svg -> ../html-full/inherit_graph_622.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NoOptionalOutput__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1NoOptionalOutput__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NoOptionalOutput__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1NoOptionalOutput__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesCheckpointReadingDataOnMain-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MDModulesCheckpointReadingDataOnMain-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesCheckpointReadingDataOnMain-members.xhtml -> ../html-full/structgmx_1_1MDModulesCheckpointReadingDataOnMain-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_493.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_905.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_493.svg -> ../html-full/inherit_graph_905.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AnyOutputSupportedFiles-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1AnyOutputSupportedFiles-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AnyOutputSupportedFiles-members.xhtml -> ../html-full/classgmx_1_1test_1_1AnyOutputSupportedFiles-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_217.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_387.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_217.svg -> ../html-full/inherit_graph_387.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOutputAdapter.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOutputAdapter.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOutputAdapter.xhtml -> ../html-full/classgmx_1_1IOutputAdapter.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BinaryInformationSettings-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BinaryInformationSettings-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BinaryInformationSettings-members.xhtml -> ../html-full/classgmx_1_1BinaryInformationSettings-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdDBool-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimdDBool-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdDBool-members.xhtml -> ../html-full/classgmx_1_1SimdDBool-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_551.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1031.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_551.svg -> ../html-full/inherit_graph_1031.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gammadistribution_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gammadistribution_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gammadistribution_8h__incl.svg -> ../html-full/gammadistribution_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/repeatingsection_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/repeatingsection_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/repeatingsection_8h__incl.svg -> ../html-full/repeatingsection_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_96ab0e0c3487cfe17417b7953707b649.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_96ab0e0c3487cfe17417b7953707b649.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_96ab0e0c3487cfe17417b7953707b649.xhtml -> ../html-full/dir_96ab0e0c3487cfe17417b7953707b649.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LocalAtomSet-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LocalAtomSet-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LocalAtomSet-members.xhtml -> ../html-full/classgmx_1_1LocalAtomSet-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b6e3abb9460d35a8114626fa31e62381_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_b6e3abb9460d35a8114626fa31e62381_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b6e3abb9460d35a8114626fa31e62381_dep.svg -> ../html-full/dir_b6e3abb9460d35a8114626fa31e62381_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000101_000170.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000101_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000101_000170.xhtml -> ../html-full/dir_000101_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_379.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_641.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_379.svg -> ../html-full/inherit_graph_641.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOptionManager__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOptionManager__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOptionManager__inherit__graph.svg -> ../html-full/classgmx_1_1IOptionManager__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/statistics_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/statistics_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/statistics_8h__incl.svg -> ../html-full/statistics_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_91.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_219.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_91.svg -> ../html-full/inherit_graph_219.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__localtop__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__localtop__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__localtop__t.xhtml -> ../html-full/structgmx__localtop__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000108_000018.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000108_000018.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000108_000018.xhtml -> ../html-full/dir_000108_000018.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Range-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Range-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Range-members.xhtml -> ../html-full/classgmx_1_1Range-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mdrunoptions_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/mdrunoptions_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mdrunoptions_8h__incl.svg -> ../html-full/mdrunoptions_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1Range_1_1iterator.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1Range_1_1iterator.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1Range_1_1iterator.xhtml -> ../html-full/structgmx_1_1Range_1_1iterator.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Int64Option__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64Option__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Int64Option__inherit__graph.svg -> ../html-full/classgmx_1_1Int64Option__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InvalidInputError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InvalidInputError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InvalidInputError__inherit__graph.svg -> ../html-full/classgmx_1_1InvalidInputError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TextFileMatch-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TextFileMatch-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TextFileMatch-members.xhtml -> ../html-full/classgmx_1_1test_1_1TextFileMatch-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000108_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000108_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000108_000002.xhtml -> ../html-full/dir_000108_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GaussianSpreadKernelParameters_1_1PositionAndAmplitude-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1GaussianSpreadKernelParameters_1_1PositionAndAmplitude-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GaussianSpreadKernelParameters_1_1PositionAndAmplitude-members.xhtml -> ../html-full/structgmx_1_1GaussianSpreadKernelParameters_1_1PositionAndAmplitude-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_349.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_598.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_349.svg -> ../html-full/inherit_graph_598.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DataFileOptions-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DataFileOptions-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DataFileOptions-members.xhtml -> ../html-full/classgmx_1_1DataFileOptions-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classAtomProperties-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classAtomProperties-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classAtomProperties-members.xhtml -> ../html-full/classAtomProperties-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyAccumulator_3_01useEnergyGroups_00_01false_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyAccumulator_3_01useEnergyGroups_00_01false_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyAccumulator_3_01useEnergyGroups_00_01false_01_4-members.xhtml -> ../html-full/classgmx_1_1EnergyAccumulator_3_01useEnergyGroups_00_01false_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataBinAverageModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataBinAverageModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataBinAverageModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataBinAverageModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classSimulationParticle.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classSimulationParticle.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classSimulationParticle.xhtml -> ../html-full/classSimulationParticle.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classPmeSolve.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classPmeSolve.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classPmeSolve.xhtml -> ../html-full/classPmeSolve.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_fa16baa95be1082e33976e526f10737d.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_fa16baa95be1082e33976e526f10737d.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_fa16baa95be1082e33976e526f10737d.xhtml -> ../html-full/dir_fa16baa95be1082e33976e526f10737d.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_62ff1a117c10471df83a8a405cf8e9d7_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_62ff1a117c10471df83a8a405cf8e9d7_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_62ff1a117c10471df83a8a405cf8e9d7_dep.svg -> ../html-full/dir_62ff1a117c10471df83a8a405cf8e9d7_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GromppMtsOpts.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1GromppMtsOpts.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GromppMtsOpts.xhtml -> ../html-full/structgmx_1_1GromppMtsOpts.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_540.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1001.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_540.svg -> ../html-full/inherit_graph_1001.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumOptionInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumOptionInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumOptionInfo-members.xhtml -> ../html-full/classgmx_1_1EnumOptionInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOption__inherit__graph.svg -> ../html-full/classgmx_1_1FileNameOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/xvgtest_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/xvgtest_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/xvgtest_8h__incl.svg -> ../html-full/xvgtest_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__cmap__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__cmap__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__cmap__t.xhtml -> ../html-full/structgmx__cmap__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_154.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_312.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_154.svg -> ../html-full/inherit_graph_312.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1JClusterList-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1JClusterList-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1JClusterList-members.xhtml -> ../html-full/classgmx_1_1JClusterList-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_74.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_172.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_74.svg -> ../html-full/inherit_graph_172.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/menu.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/menu.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/menu.js -> ../html-full/menu.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__im__ei__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__im__ei__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__im__ei__t.xhtml -> ../html-full/structgmx_1_1nbnxn__im__ei__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MessageStringContext-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MessageStringContext-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MessageStringContext-members.xhtml -> ../html-full/classgmx_1_1MessageStringContext-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MrcDensityMapOfFloatReader-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MrcDensityMapOfFloatReader-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MrcDensityMapOfFloatReader-members.xhtml -> ../html-full/classgmx_1_1MrcDensityMapOfFloatReader-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_180.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_338.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_180.svg -> ../html-full/inherit_graph_338.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MappedUnionFinder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MappedUnionFinder-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MappedUnionFinder-members.xhtml -> ../html-full/classgmx_1_1MappedUnionFinder-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/iframeconverter_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/iframeconverter_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/iframeconverter_8h.xhtml -> ../html-full/iframeconverter_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/neldermead_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/neldermead_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/neldermead_8h__incl.svg -> ../html-full/neldermead_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/helpwritercontext_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/helpwritercontext_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/helpwritercontext_8h__incl.svg -> ../html-full/helpwritercontext_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_208.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_374.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_208.svg -> ../html-full/inherit_graph_374.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringToEnumValueConverter.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringToEnumValueConverter.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringToEnumValueConverter.xhtml -> ../html-full/classgmx_1_1StringToEnumValueConverter.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IRestraintPotential-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IRestraintPotential-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IRestraintPotential-members.xhtml -> ../html-full/classgmx_1_1IRestraintPotential-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataFrameAverageModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataFrameAverageModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataFrameAverageModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataFrameAverageModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__taskassignment.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__taskassignment.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__taskassignment.svg -> ../html-full/group__module__taskassignment.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000044_000069.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000044_000069.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000044_000069.xhtml -> ../html-full/dir_000044_000069.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeTransformRulesScoped.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1KeyValueTreeTransformRulesScoped.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeTransformRulesScoped.xhtml -> ../html-full/classgmx_1_1KeyValueTreeTransformRulesScoped.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1EnumerationArray.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1EnumerationArray.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1EnumerationArray.xhtml -> ../html-full/structgmx_1_1EnumerationArray.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_ac0c8b41ed0200ca73ac5d4028c90ed3.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_ac0c8b41ed0200ca73ac5d4028c90ed3.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_ac0c8b41ed0200ca73ac5d4028c90ed3.xhtml -> ../html-full/dir_ac0c8b41ed0200ca73ac5d4028c90ed3.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structwallcc__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structwallcc__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structwallcc__t.xhtml -> ../html-full/structwallcc__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Package-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HardwareTopology_1_1Package-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Package-members.xhtml -> ../html-full/structgmx_1_1HardwareTopology_1_1Package-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LogEntryWriter.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LogEntryWriter.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LogEntryWriter.xhtml -> ../html-full/classgmx_1_1LogEntryWriter.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_552.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1032.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_552.svg -> ../html-full/inherit_graph_1032.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_843fb085a7ffaaff8607e2c539c5b0fe_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_843fb085a7ffaaff8607e2c539c5b0fe_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_843fb085a7ffaaff8607e2c539c5b0fe_dep.svg -> ../html-full/dir_843fb085a7ffaaff8607e2c539c5b0fe_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IntegerOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IntegerOptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1IntegerOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits.xhtml -> ../html-full/structgmx_1_1OpenClTraits.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataFrameHeader-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataFrameHeader-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataFrameHeader-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataFrameHeader-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nbnxm__gpu_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nbnxm__gpu_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nbnxm__gpu_8h__incl.svg -> ../html-full/nbnxm__gpu_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_568.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1060.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_568.svg -> ../html-full/inherit_graph_1060.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionStorageTemplateSimple-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionStorageTemplateSimple-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionStorageTemplateSimple-members.xhtml -> ../html-full/classgmx_1_1OptionStorageTemplateSimple-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1BenchmarkSystem__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1BenchmarkSystem__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1BenchmarkSystem__coll__graph.svg -> ../html-full/structgmx_1_1BenchmarkSystem__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_11c14dcc939f3db0f53cf820932f0ca3.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_11c14dcc939f3db0f53cf820932f0ca3.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_11c14dcc939f3db0f53cf820932f0ca3.xhtml -> ../html-full/dir_11c14dcc939f3db0f53cf820932f0ca3.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000054_000071.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000054_000071.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000054_000071.xhtml -> ../html-full/dir_000054_000071.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/bc_sd.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/bc_sd.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/bc_sd.png -> ../html-full/bc_sd.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/arraydata_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/arraydata_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/arraydata_8h__incl.svg -> ../html-full/arraydata_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/devicebuffer__sycl_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/devicebuffer__sycl_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/devicebuffer__sycl_8h__incl.svg -> ../html-full/devicebuffer__sycl_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_22dfbea999db116fd1efebf9609d6e70.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_22dfbea999db116fd1efebf9609d6e70.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_22dfbea999db116fd1efebf9609d6e70.xhtml -> ../html-full/dir_22dfbea999db116fd1efebf9609d6e70.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetAtomsUnSupportedFiles__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetAtomsUnSupportedFiles__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetAtomsUnSupportedFiles__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1SetAtomsUnSupportedFiles__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_6cc3f6633093836886a4ce2735dc640b_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_6cc3f6633093836886a4ce2735dc640b_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_6cc3f6633093836886a4ce2735dc640b_dep.svg -> ../html-full/dir_6cc3f6633093836886a4ce2735dc640b_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NoContentsMatch__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1NoContentsMatch__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NoContentsMatch__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1NoContentsMatch__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ga2la__t_1_1Entry-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__ga2la__t_1_1Entry-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ga2la__t_1_1Entry-members.xhtml -> ../html-full/structgmx__ga2la__t_1_1Entry-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classWarningHandler.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classWarningHandler.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classWarningHandler.xhtml -> ../html-full/classWarningHandler.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structdf__history__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structdf__history__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structdf__history__t-members.xhtml -> ../html-full/structdf__history__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LennardJonesCalculator.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LennardJonesCalculator.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LennardJonesCalculator.xhtml -> ../html-full/classgmx_1_1LennardJonesCalculator.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_32474fd9548d0f2ad92adb149653ad10.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_32474fd9548d0f2ad92adb149653ad10.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_32474fd9548d0f2ad92adb149653ad10.xhtml -> ../html-full/dir_32474fd9548d0f2ad92adb149653ad10.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000031_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000031_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000031_000002.xhtml -> ../html-full/dir_000031_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_299.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_519.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_299.svg -> ../html-full/inherit_graph_519.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StopHandler-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StopHandler-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StopHandler-members.xhtml -> ../html-full/classgmx_1_1StopHandler-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetForces__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetForces__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetForces__inherit__graph.svg -> ../html-full/classgmx_1_1SetForces__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/utility_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/utility_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/utility_8h.xhtml -> ../html-full/utility_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GammaDistribution-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1GammaDistribution-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GammaDistribution-members.xhtml -> ../html-full/classgmx_1_1GammaDistribution-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_trajectoryanalysisframework.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/page_trajectoryanalysisframework.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_trajectoryanalysisframework.xhtml -> ../html-full/page_trajectoryanalysisframework.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DomainDecompositionBuilder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DomainDecompositionBuilder-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DomainDecompositionBuilder-members.xhtml -> ../html-full/classgmx_1_1DomainDecompositionBuilder-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_185.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_344.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_185.svg -> ../html-full/inherit_graph_344.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b3b10afaa073fb580ca3168487895926_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_b3b10afaa073fb580ca3168487895926_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b3b10afaa073fb580ca3168487895926_dep.svg -> ../html-full/dir_b3b10afaa073fb580ca3168487895926_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_305.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_531.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_305.svg -> ../html-full/inherit_graph_531.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Cache.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HardwareTopology_1_1Cache.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Cache.xhtml -> ../html-full/structgmx_1_1HardwareTopology_1_1Cache.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000064_000170.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000064_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000064_000170.xhtml -> ../html-full/dir_000064_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structCheckpointHeaderContents.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structCheckpointHeaderContents.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structCheckpointHeaderContents.xhtml -> ../html-full/structCheckpointHeaderContents.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlinemodulemanager_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlinemodulemanager_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlinemodulemanager_8h__incl.svg -> ../html-full/cmdlinemodulemanager_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_141.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_298.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_141.svg -> ../html-full/inherit_graph_298.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/position__restraints_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/position__restraints_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/position__restraints_8h__incl.svg -> ../html-full/position__restraints_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_32e69e102eaf0237b7d1b4663f024c2e_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_32e69e102eaf0237b7d1b4663f024c2e_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_32e69e102eaf0237b7d1b4663f024c2e_dep.svg -> ../html-full/dir_32e69e102eaf0237b7d1b4663f024c2e_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StandardInputStream__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StandardInputStream__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StandardInputStream__coll__graph.svg -> ../html-full/classgmx_1_1StandardInputStream__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NormalDistribution-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NormalDistribution-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NormalDistribution-members.xhtml -> ../html-full/classgmx_1_1NormalDistribution-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_17.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_17.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_17.png -> ../html-full/form_17.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_588.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1110.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_588.svg -> ../html-full/inherit_graph_1110.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsTypeVisitor-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionsTypeVisitor-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsTypeVisitor-members.xhtml -> ../html-full/classgmx_1_1OptionsTypeVisitor-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CoulombCalculator.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator.xhtml -> ../html-full/classgmx_1_1CoulombCalculator.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1ExponentialMovingAverageState-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1ExponentialMovingAverageState-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1ExponentialMovingAverageState-members.xhtml -> ../html-full/structgmx_1_1ExponentialMovingAverageState-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_8c6de95273a4a1ab66e54094731e47f5_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_8c6de95273a4a1ab66e54094731e47f5_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_8c6de95273a4a1ab66e54094731e47f5_dep.svg -> ../html-full/dir_8c6de95273a4a1ab66e54094731e47f5_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__cmap__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__cmap__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__cmap__t-members.xhtml -> ../html-full/structgmx__cmap__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/testexceptions_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/testexceptions_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/testexceptions_8h__incl.svg -> ../html-full/testexceptions_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_289.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_509.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_289.svg -> ../html-full/inherit_graph_509.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c967dac1b679d5762f622f5d0982f1b6_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_c967dac1b679d5762f622f5d0982f1b6_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c967dac1b679d5762f622f5d0982f1b6_dep.svg -> ../html-full/dir_c967dac1b679d5762f622f5d0982f1b6_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers.xhtml -> ../html-full/namespacemembers.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_465.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_784.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_465.svg -> ../html-full/inherit_graph_784.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/uniformintdistribution_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/uniformintdistribution_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/uniformintdistribution_8h__incl.svg -> ../html-full/uniformintdistribution_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pullhistory_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pullhistory_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pullhistory_8h__incl.svg -> ../html-full/pullhistory_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringOutputStream-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOutputStream-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringOutputStream-members.xhtml -> ../html-full/classgmx_1_1StringOutputStream-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionManagerContainer.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionManagerContainer.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionManagerContainer.xhtml -> ../html-full/classgmx_1_1OptionManagerContainer.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/boxmatrix_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/boxmatrix_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/boxmatrix_8h__incl.svg -> ../html-full/boxmatrix_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nav_g.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nav_g.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nav_g.png -> ../html-full/nav_g.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataFrameAverageModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataFrameAverageModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataFrameAverageModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataFrameAverageModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_3.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_3.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_3.svg -> ../html-full/msc_inline_mscgraph_3.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_413.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_701.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_413.svg -> ../html-full/inherit_graph_701.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AlignedAllocationPolicy-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AlignedAllocationPolicy-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AlignedAllocationPolicy-members.xhtml -> ../html-full/classgmx_1_1AlignedAllocationPolicy-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_39_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_48_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_39_dark.png -> ../html-full/form_48_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gmxopencl_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gmxopencl_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gmxopencl_8h__incl.svg -> ../html-full/gmxopencl_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cstringutil_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cstringutil_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cstringutil_8h__incl.svg -> ../html-full/cstringutil_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CommandLineProgramContext-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CommandLineProgramContext-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CommandLineProgramContext-members.xhtml -> ../html-full/classgmx_1_1CommandLineProgramContext-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AffineTransformation-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AffineTransformation-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AffineTransformation-members.xhtml -> ../html-full/classgmx_1_1AffineTransformation-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringInputStream__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringInputStream__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringInputStream__inherit__graph.svg -> ../html-full/classgmx_1_1StringInputStream__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000036_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000036_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000036_000002.xhtml -> ../html-full/dir_000036_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__imd.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__imd.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__imd.svg -> ../html-full/group__module__imd.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionBehavior-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionBehavior-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionBehavior-members.xhtml -> ../html-full/classgmx_1_1SelectionOptionBehavior-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1CoordinatesAndBoxPreprocessed.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1CoordinatesAndBoxPreprocessed.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1CoordinatesAndBoxPreprocessed.xhtml -> ../html-full/structgmx_1_1CoordinatesAndBoxPreprocessed.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_412.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_698.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_412.svg -> ../html-full/inherit_graph_698.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_231.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_426.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_231.svg -> ../html-full/inherit_graph_426.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1XvgMatch-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1XvgMatch-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1XvgMatch-members.xhtml -> ../html-full/classgmx_1_1test_1_1XvgMatch-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_11c14dcc939f3db0f53cf820932f0ca3_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_11c14dcc939f3db0f53cf820932f0ca3_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_11c14dcc939f3db0f53cf820932f0ca3_dep.svg -> ../html-full/dir_11c14dcc939f3db0f53cf820932f0ca3_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000041_000170.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000041_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000041_000170.xhtml -> ../html-full/dir_000041_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_a651860364c792068346b3bf7e517a4d_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_a651860364c792068346b3bf7e517a4d_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_a651860364c792068346b3bf7e517a4d_dep.svg -> ../html-full/dir_a651860364c792068346b3bf7e517a4d_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000135_000038.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000135_000038.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000135_000038.xhtml -> ../html-full/dir_000135_000038.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdSetZeroProxy-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimdSetZeroProxy-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdSetZeroProxy-members.xhtml -> ../html-full/classgmx_1_1SimdSetZeroProxy-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NormalDistribution_1_1param__type-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NormalDistribution_1_1param__type-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NormalDistribution_1_1param__type-members.xhtml -> ../html-full/classgmx_1_1NormalDistribution_1_1param__type-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RepeatingOptionSection-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSection-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RepeatingOptionSection-members.xhtml -> ../html-full/classgmx_1_1RepeatingOptionSection-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_453.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_769.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_453.svg -> ../html-full/inherit_graph_769.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__analysisdata.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__analysisdata.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__analysisdata.svg -> ../html-full/group__module__analysisdata.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classForceHelperBuffers-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classForceHelperBuffers-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classForceHelperBuffers-members.xhtml -> ../html-full/classForceHelperBuffers-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_248.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_448.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_248.svg -> ../html-full/inherit_graph_448.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_279.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_500.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_279.svg -> ../html-full/inherit_graph_500.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextReader-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextReader-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextReader-members.xhtml -> ../html-full/classgmx_1_1TextReader-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/uniont__iparams.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/uniont__iparams.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/uniont__iparams.xhtml -> ../html-full/uniont__iparams.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pairs_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pairs_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pairs_8h__incl.svg -> ../html-full/pairs_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesEnergyOutputToNNPotRequestChecker-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MDModulesEnergyOutputToNNPotRequestChecker-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesEnergyOutputToNNPotRequestChecker-members.xhtml -> ../html-full/structgmx_1_1MDModulesEnergyOutputToNNPotRequestChecker-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dot_inline_dotgraph_6.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dot_inline_dotgraph_6.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dot_inline_dotgraph_6.svg -> ../html-full/dot_inline_dotgraph_6.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_167.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_325.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_167.svg -> ../html-full/inherit_graph_325.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_339.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_579.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_339.svg -> ../html-full/inherit_graph_579.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DoubleOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DoubleOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DoubleOption__inherit__graph.svg -> ../html-full/classgmx_1_1DoubleOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_526.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_968.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_526.svg -> ../html-full/inherit_graph_968.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_371.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_633.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_371.svg -> ../html-full/inherit_graph_633.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UserInputError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UserInputError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UserInputError__coll__graph.svg -> ../html-full/classgmx_1_1UserInputError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MessageStringCollector-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MessageStringCollector-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MessageStringCollector-members.xhtml -> ../html-full/classgmx_1_1MessageStringCollector-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BooleanOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BooleanOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BooleanOptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1BooleanOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__interaction__function-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__interaction__function-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__interaction__function-members.xhtml -> ../html-full/structt__interaction__function-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000066_000162.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000066_000162.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000066_000162.xhtml -> ../html-full/dir_000066_000162.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetPrecision__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetPrecision__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetPrecision__inherit__graph.svg -> ../html-full/classgmx_1_1SetPrecision__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_242.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_437.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_242.svg -> ../html-full/inherit_graph_437.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IdentityFormatter-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IdentityFormatter-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IdentityFormatter-members.xhtml -> ../html-full/classgmx_1_1IdentityFormatter-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classInteractionDefinitions.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classInteractionDefinitions.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classInteractionDefinitions.xhtml -> ../html-full/classInteractionDefinitions.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Int64OptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64OptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Int64OptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1Int64OptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c4da5f775985f85635625e7a0058704c_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_c4da5f775985f85635625e7a0058704c_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c4da5f775985f85635625e7a0058704c_dep.svg -> ../html-full/dir_c4da5f775985f85635625e7a0058704c_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/awh_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/awh_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/awh_8h__incl.svg -> ../html-full/awh_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_530.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_974.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_530.svg -> ../html-full/inherit_graph_974.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_15_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_15_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_15_dark.png -> ../html-full/form_15_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_80.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_180.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_80.svg -> ../html-full/inherit_graph_180.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/register_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/register_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/register_8h__incl.svg -> ../html-full/register_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1SelectionOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_325.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_554.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_325.svg -> ../html-full/inherit_graph_554.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000097_000082.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000097_000082.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000097_000082.xhtml -> ../html-full/dir_000097_000082.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000021_000068.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000021_000068.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000021_000068.xhtml -> ../html-full/dir_000021_000068.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetVelocitySupportedFiles-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetVelocitySupportedFiles-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetVelocitySupportedFiles-members.xhtml -> ../html-full/classgmx_1_1test_1_1SetVelocitySupportedFiles-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/quadraticsplinetable_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/quadraticsplinetable_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/quadraticsplinetable_8h__incl.svg -> ../html-full/quadraticsplinetable_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/folderclosedd.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/folderclosedd.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/folderclosedd.svg -> ../html-full/folderclosedd.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetPrecision-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetPrecision-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetPrecision-members.xhtml -> ../html-full/classgmx_1_1SetPrecision-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesCheckpointReadingDataOnMain.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MDModulesCheckpointReadingDataOnMain.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesCheckpointReadingDataOnMain.xhtml -> ../html-full/structgmx_1_1MDModulesCheckpointReadingDataOnMain.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BooleanOption__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BooleanOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BooleanOption__coll__graph.svg -> ../html-full/classgmx_1_1BooleanOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/keyvaluetreetransform_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/keyvaluetreetransform_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/keyvaluetreetransform_8h__incl.svg -> ../html-full/keyvaluetreetransform_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_e8cb953fa5002f117153ad2af439d992_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_e8cb953fa5002f117153ad2af439d992_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_e8cb953fa5002f117153ad2af439d992_dep.svg -> ../html-full/dir_e8cb953fa5002f117153ad2af439d992_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_324.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_553.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_324.svg -> ../html-full/inherit_graph_553.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64Fast-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64Fast-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64Fast-members.xhtml -> ../html-full/classgmx_1_1ThreeFry2x64Fast-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOptionsBehavior-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOptionsBehavior-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOptionsBehavior-members.xhtml -> ../html-full/classgmx_1_1IOptionsBehavior-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_207.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_373.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_207.svg -> ../html-full/inherit_graph_373.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000090_000068.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000090_000068.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000090_000068.xhtml -> ../html-full/dir_000090_000068.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataHandle-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataHandle-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataHandle-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataHandle-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_178.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_336.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_178.svg -> ../html-full/inherit_graph_336.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractOptionSectionHandle-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractOptionSectionHandle-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractOptionSectionHandle-members.xhtml -> ../html-full/classgmx_1_1AbstractOptionSectionHandle-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractAnalysisData-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractAnalysisData-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractAnalysisData-members.xhtml -> ../html-full/classgmx_1_1AbstractAnalysisData-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_520.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_960.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_520.svg -> ../html-full/inherit_graph_960.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ITextBlockMatcher-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ITextBlockMatcher-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ITextBlockMatcher-members.xhtml -> ../html-full/classgmx_1_1test_1_1ITextBlockMatcher-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BooleanOption-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BooleanOption-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BooleanOption-members.xhtml -> ../html-full/classgmx_1_1BooleanOption-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000030_000170.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000030_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000030_000170.xhtml -> ../html-full/dir_000030_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000064_000069.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000064_000069.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000064_000069.xhtml -> ../html-full/dir_000064_000069.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_dd2646bca52814177a26769babeebfd3_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_dd2646bca52814177a26769babeebfd3_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_dd2646bca52814177a26769babeebfd3_dep.svg -> ../html-full/dir_dd2646bca52814177a26769babeebfd3_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classt__nblist.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classt__nblist.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classt__nblist.xhtml -> ../html-full/classt__nblist.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractCompositeHelpTopic__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractCompositeHelpTopic__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractCompositeHelpTopic__coll__graph.svg -> ../html-full/classgmx_1_1AbstractCompositeHelpTopic__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InconsistentInputError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InconsistentInputError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InconsistentInputError__inherit__graph.svg -> ../html-full/classgmx_1_1InconsistentInputError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LegacyInput__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LegacyInput__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LegacyInput__coll__graph.svg -> ../html-full/classgmx_1_1LegacyInput__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_44.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_58.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_44.png -> ../html-full/form_58.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/restraintmdmodule_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/restraintmdmodule_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/restraintmdmodule_8h__incl.svg -> ../html-full/restraintmdmodule_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionInfo__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1OptionInfo__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000063.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000017_000063.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000063.xhtml -> ../html-full/dir_000017_000063.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/extents_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/extents_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/extents_8h__incl.svg -> ../html-full/extents_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InvalidInputError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InvalidInputError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InvalidInputError__coll__graph.svg -> ../html-full/classgmx_1_1InvalidInputError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000071_000014.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000071_000014.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000071_000014.xhtml -> ../html-full/dir_000071_000014.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DataFileOptions.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DataFileOptions.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DataFileOptions.xhtml -> ../html-full/classgmx_1_1DataFileOptions.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_380.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_642.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_380.svg -> ../html-full/inherit_graph_642.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_45.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_59.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_45.png -> ../html-full/form_59.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__symbuf__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__symbuf__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__symbuf__coll__graph.svg -> ../html-full/structt__symbuf__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_123.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_269.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_123.svg -> ../html-full/inherit_graph_269.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataModuleParallel__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataModuleParallel__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataModuleParallel__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataModuleParallel__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1HostAllocationPolicy-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1HostAllocationPolicy-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1HostAllocationPolicy-members.xhtml -> ../html-full/classgmx_1_1HostAllocationPolicy-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000160_000107.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000160_000107.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000160_000107.xhtml -> ../html-full/dir_000160_000107.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RangeError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RangeError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RangeError__coll__graph.svg -> ../html-full/classgmx_1_1RangeError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeTransformRuleBuilder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1KeyValueTreeTransformRuleBuilder-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeTransformRuleBuilder-members.xhtml -> ../html-full/classgmx_1_1KeyValueTreeTransformRuleBuilder-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LennardJonesCalculator_3_01false_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LennardJonesCalculator_3_01false_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LennardJonesCalculator_3_01false_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml -> ../html-full/classgmx_1_1LennardJonesCalculator_3_01false_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_587.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1108.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_587.svg -> ../html-full/inherit_graph_1108.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000032_000071.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000032_000071.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000032_000071.xhtml -> ../html-full/dir_000032_000071.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nrjac_8cpp__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nrjac_8cpp__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nrjac_8cpp__incl.svg -> ../html-full/nrjac_8cpp__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme__coordinate__receiver__gpu_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pme__coordinate__receiver__gpu_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme__coordinate__receiver__gpu_8h__incl.svg -> ../html-full/pme__coordinate__receiver__gpu_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dlb_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dlb_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dlb_8h__incl.svg -> ../html-full/dlb_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOptionsContainerWithSections-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOptionsContainerWithSections-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOptionsContainerWithSections-members.xhtml -> ../html-full/classgmx_1_1IOptionsContainerWithSections-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classt__state-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classt__state-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classt__state-members.xhtml -> ../html-full/classt__state-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuregiontimer__hip_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpuregiontimer__hip_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuregiontimer__hip_8h__incl.svg -> ../html-full/gpuregiontimer__hip_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_198.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_358.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_198.svg -> ../html-full/inherit_graph_358.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/datatest_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/datatest_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/datatest_8h__incl.svg -> ../html-full/datatest_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/abstractoption_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/abstractoption_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/abstractoption_8h__incl.svg -> ../html-full/abstractoption_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GpuHaloExchange-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1GpuHaloExchange-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GpuHaloExchange-members.xhtml -> ../html-full/classgmx_1_1GpuHaloExchange-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__event__sycl_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/device__event__sycl_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__event__sycl_8h__incl.svg -> ../html-full/device__event__sycl_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractOption-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractOption-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractOption-members.xhtml -> ../html-full/classgmx_1_1AbstractOption-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FilteringExactTextMatch__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1FilteringExactTextMatch__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FilteringExactTextMatch__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1FilteringExactTextMatch__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CheckpointError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CheckpointError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CheckpointError__inherit__graph.svg -> ../html-full/classgmx_1_1CheckpointError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/impl__reference__util__float_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/impl__reference__util__float_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/impl__reference__util__float_8h__incl.svg -> ../html-full/impl__reference__util__float_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeBuilder.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1KeyValueTreeBuilder.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeBuilder.xhtml -> ../html-full/classgmx_1_1KeyValueTreeBuilder.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IEnergyAnalysis.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IEnergyAnalysis.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IEnergyAnalysis.xhtml -> ../html-full/classgmx_1_1IEnergyAnalysis.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1NbnxmPairlistCpuWork-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1NbnxmPairlistCpuWork-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1NbnxmPairlistCpuWork-members.xhtml -> ../html-full/structgmx_1_1NbnxmPairlistCpuWork-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_175.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_333.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_175.svg -> ../html-full/inherit_graph_333.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_43.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_52.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_43.png -> ../html-full/form_52.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gausstransform_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gausstransform_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gausstransform_8h__incl.svg -> ../html-full/gausstransform_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_433.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_747.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_433.svg -> ../html-full/inherit_graph_747.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000072_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000072_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000072_000002.xhtml -> ../html-full/dir_000072_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/stringcompare_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/stringcompare_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/stringcompare_8h__incl.svg -> ../html-full/stringcompare_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__cj__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__cj__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__cj__t-members.xhtml -> ../html-full/structgmx_1_1nbnxn__cj__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_400.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_670.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_400.svg -> ../html-full/inherit_graph_670.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisNeighborhoodPair.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisNeighborhoodPair.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisNeighborhoodPair.xhtml -> ../html-full/classgmx_1_1AnalysisNeighborhoodPair.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_606ae0db4a6e41cf07dfbc1f9e2d7bb6_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_606ae0db4a6e41cf07dfbc1f9e2d7bb6_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_606ae0db4a6e41cf07dfbc1f9e2d7bb6_dep.svg -> ../html-full/dir_606ae0db4a6e41cf07dfbc1f9e2d7bb6_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_d0b11f62be0359e75849112cad1766b1_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_d0b11f62be0359e75849112cad1766b1_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_d0b11f62be0359e75849112cad1766b1_dep.svg -> ../html-full/dir_d0b11f62be0359e75849112cad1766b1_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MDModulesNotifier-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MDModulesNotifier-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MDModulesNotifier-members.xhtml -> ../html-full/classgmx_1_1MDModulesNotifier-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000068.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000017_000068.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000068.xhtml -> ../html-full/dir_000017_000068.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4DBool-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Simd4DBool-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4DBool-members.xhtml -> ../html-full/classgmx_1_1Simd4DBool-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tab_h.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tab_h.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tab_h.png -> ../html-full/tab_h.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1RF_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1RF_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1RF_01_4-members.xhtml -> ../html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1RF_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/simd__memory_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/simd__memory_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/simd__memory_8h__incl.svg -> ../html-full/simd__memory_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000065_000040.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000065_000040.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000065_000040.xhtml -> ../html-full/dir_000065_000040.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1IFileMatcherSettings-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1IFileMatcherSettings-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1IFileMatcherSettings-members.xhtml -> ../html-full/classgmx_1_1test_1_1IFileMatcherSettings-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_224.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_408.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_224.svg -> ../html-full/inherit_graph_408.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_356.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_609.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_356.svg -> ../html-full/inherit_graph_609.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_439.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_753.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_439.svg -> ../html-full/inherit_graph_753.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000061_000014.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000061_000014.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000061_000014.xhtml -> ../html-full/dir_000061_000014.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_0188a3e6da905bc60aceb35bf790b8c9_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_0188a3e6da905bc60aceb35bf790b8c9_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_0188a3e6da905bc60aceb35bf790b8c9_dep.svg -> ../html-full/dir_0188a3e6da905bc60aceb35bf790b8c9_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_26.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_26.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_26.png -> ../html-full/form_26.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/textblockmatchers_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/textblockmatchers_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/textblockmatchers_8h__incl.svg -> ../html-full/textblockmatchers_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/plusd.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/plusd.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/plusd.svg -> ../html-full/plusd.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceBuffersView.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceBuffersView.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceBuffersView.xhtml -> ../html-full/classgmx_1_1ForceBuffersView.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_97.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_228.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_97.svg -> ../html-full/inherit_graph_228.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_514.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_951.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_514.svg -> ../html-full/inherit_graph_951.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_535.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_987.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_535.svg -> ../html-full/inherit_graph_987.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CommandLineModuleSettings-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CommandLineModuleSettings-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CommandLineModuleSettings-members.xhtml -> ../html-full/classgmx_1_1CommandLineModuleSettings-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GammaDistribution_1_1param__type-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1GammaDistribution_1_1param__type-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GammaDistribution_1_1param__type-members.xhtml -> ../html-full/classgmx_1_1GammaDistribution_1_1param__type-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_370.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_631.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_370.svg -> ../html-full/inherit_graph_631.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_93.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_223.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_93.svg -> ../html-full/inherit_graph_223.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_546.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1024.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_546.svg -> ../html-full/inherit_graph_1024.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_296.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_516.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_296.svg -> ../html-full/inherit_graph_516.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__trajectoryanalysis.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__trajectoryanalysis.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__trajectoryanalysis.svg -> ../html-full/group__module__trajectoryanalysis.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_20.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_20.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_20.png -> ../html-full/form_20.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000090_000162.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000090_000162.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000090_000162.xhtml -> ../html-full/dir_000090_000162.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/arrayref_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/arrayref_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/arrayref_8h__incl.svg -> ../html-full/arrayref_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_7e013631519469366ffd6bf609372539.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_7e013631519469366ffd6bf609372539.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_7e013631519469366ffd6bf609372539.xhtml -> ../html-full/dir_7e013631519469366ffd6bf609372539.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractOptionStorage-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractOptionStorage-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractOptionStorage-members.xhtml -> ../html-full/classgmx_1_1AbstractOptionStorage-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OutputSelector__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OutputSelector__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OutputSelector__coll__graph.svg -> ../html-full/classgmx_1_1OutputSelector__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_0ab95ba374ced1ab8f2104a2631bbc0c.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_0ab95ba374ced1ab8f2104a2631bbc0c.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_0ab95ba374ced1ab8f2104a2631bbc0c.xhtml -> ../html-full/dir_0ab95ba374ced1ab8f2104a2631bbc0c.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_051edbf3de11cf568168f65483ae264b_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_051edbf3de11cf568168f65483ae264b_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_051edbf3de11cf568168f65483ae264b_dep.svg -> ../html-full/dir_051edbf3de11cf568168f65483ae264b_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_399.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_668.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_399.svg -> ../html-full/inherit_graph_668.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumClassSuitsEnumerationArray.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumClassSuitsEnumerationArray.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumClassSuitsEnumerationArray.xhtml -> ../html-full/classgmx_1_1EnumClassSuitsEnumerationArray.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_449.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_763.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_449.svg -> ../html-full/inherit_graph_763.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_2a7e973503d881e60df68eed40a2f16a.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_2a7e973503d881e60df68eed40a2f16a.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_2a7e973503d881e60df68eed40a2f16a.xhtml -> ../html-full/dir_2a7e973503d881e60df68eed40a2f16a.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__nbnxm.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__nbnxm.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__nbnxm.svg -> ../html-full/group__module__nbnxm.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimulatorStateData__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SimulatorStateData__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimulatorStateData__coll__graph.svg -> ../html-full/structgmx_1_1SimulatorStateData__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisArrayData__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisArrayData__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisArrayData__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisArrayData__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__moltype__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__moltype__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__moltype__t.xhtml -> ../html-full/structgmx__moltype__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_245.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_440.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_245.svg -> ../html-full/inherit_graph_440.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1XvgMatch__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1XvgMatch__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1XvgMatch__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1XvgMatch__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StopConditionTime-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StopConditionTime-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StopConditionTime-members.xhtml -> ../html-full/classgmx_1_1StopConditionTime-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1no__delete.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1no__delete.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1no__delete.xhtml -> ../html-full/structgmx_1_1no__delete.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_471.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_857.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_471.svg -> ../html-full/inherit_graph_857.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/minus.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/minus.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/minus.svg -> ../html-full/minus.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_160.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_318.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_160.svg -> ../html-full/inherit_graph_318.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ObservablesReducerBuilder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ObservablesReducerBuilder-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ObservablesReducerBuilder-members.xhtml -> ../html-full/classgmx_1_1ObservablesReducerBuilder-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionFileOption__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionFileOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionFileOption__coll__graph.svg -> ../html-full/classgmx_1_1SelectionFileOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ILogTarget-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ILogTarget-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ILogTarget-members.xhtml -> ../html-full/classgmx_1_1ILogTarget-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_184.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_343.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_184.svg -> ../html-full/inherit_graph_343.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OutputRequirementOptionDirector-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OutputRequirementOptionDirector-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OutputRequirementOptionDirector-members.xhtml -> ../html-full/classgmx_1_1OutputRequirementOptionDirector-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1CpuInfo_1_1LogicalProcessor.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1CpuInfo_1_1LogicalProcessor.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1CpuInfo_1_1LogicalProcessor.xhtml -> ../html-full/structgmx_1_1CpuInfo_1_1LogicalProcessor.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_605.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1153.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_605.svg -> ../html-full/inherit_graph_1153.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetAtoms__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetAtoms__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetAtoms__coll__graph.svg -> ../html-full/classgmx_1_1SetAtoms__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsModifyingTypeVisitor__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionsModifyingTypeVisitor__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsModifyingTypeVisitor__inherit__graph.svg -> ../html-full/classgmx_1_1OptionsModifyingTypeVisitor__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b663cc641e6b1e7a361f6c7cc2d37d1b_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_b663cc641e6b1e7a361f6c7cc2d37d1b_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b663cc641e6b1e7a361f6c7cc2d37d1b_dep.svg -> ../html-full/dir_b663cc641e6b1e7a361f6c7cc2d37d1b_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/arrayref_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/arrayref_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/arrayref_8h.xhtml -> ../html-full/arrayref_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_219.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_389.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_219.svg -> ../html-full/inherit_graph_389.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gputraits__hip_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gputraits__hip_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gputraits__hip_8h__incl.svg -> ../html-full/gputraits__hip_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000161_000169.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000161_000169.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000161_000169.xhtml -> ../html-full/dir_000161_000169.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64General.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64General.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64General.xhtml -> ../html-full/classgmx_1_1ThreeFry2x64General.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_ac0c8b41ed0200ca73ac5d4028c90ed3_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_ac0c8b41ed0200ca73ac5d4028c90ed3_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_ac0c8b41ed0200ca73ac5d4028c90ed3_dep.svg -> ../html-full/dir_ac0c8b41ed0200ca73ac5d4028c90ed3_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_229.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_424.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_229.svg -> ../html-full/inherit_graph_424.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/update__constrain__gpu_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/update__constrain__gpu_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/update__constrain__gpu_8h__incl.svg -> ../html-full/update__constrain__gpu_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/invertmatrix_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/invertmatrix_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/invertmatrix_8h__incl.svg -> ../html-full/invertmatrix_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/basicoptions_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/basicoptions_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/basicoptions_8h__incl.svg -> ../html-full/basicoptions_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000111_000170.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000111_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000111_000170.xhtml -> ../html-full/dir_000111_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GaussTransform3D-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1GaussTransform3D-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GaussTransform3D-members.xhtml -> ../html-full/classgmx_1_1GaussTransform3D-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_422.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_736.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_422.svg -> ../html-full/inherit_graph_736.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_73.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_171.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_73.svg -> ../html-full/inherit_graph_171.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ConvertTprInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ConvertTprInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ConvertTprInfo-members.xhtml -> ../html-full/classgmx_1_1ConvertTprInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__management_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/device__management_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__management_8h__incl.svg -> ../html-full/device__management_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Numa-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HardwareTopology_1_1Numa-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Numa-members.xhtml -> ../html-full/structgmx_1_1HardwareTopology_1_1Numa-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ExactTextMatch__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ExactTextMatch__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ExactTextMatch__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1ExactTextMatch__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CommandLineProgramContext__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CommandLineProgramContext__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CommandLineProgramContext__coll__graph.svg -> ../html-full/classgmx_1_1CommandLineProgramContext__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000096_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000096_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000096_000002.xhtml -> ../html-full/dir_000096_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000087_000026.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000087_000026.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000087_000026.xhtml -> ../html-full/dir_000087_000026.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/modularsimulator_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/modularsimulator_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/modularsimulator_8h__incl.svg -> ../html-full/modularsimulator_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tableinput_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tableinput_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tableinput_8h__incl.svg -> ../html-full/tableinput_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdFBool-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimdFBool-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdFBool-members.xhtml -> ../html-full/classgmx_1_1SimdFBool-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/testfilemanager_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/testfilemanager_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/testfilemanager_8h__incl.svg -> ../html-full/testfilemanager_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LegacyEnumOption-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LegacyEnumOption-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LegacyEnumOption-members.xhtml -> ../html-full/classgmx_1_1LegacyEnumOption-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/graph_legend.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/graph_legend.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/graph_legend.svg -> ../html-full/graph_legend.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DeviceStreamManager-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DeviceStreamManager-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DeviceStreamManager-members.xhtml -> ../html-full/classgmx_1_1DeviceStreamManager-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mdspan_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/mdspan_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mdspan_8h__incl.svg -> ../html-full/mdspan_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1gmx__cache__protect__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1gmx__cache__protect__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1gmx__cache__protect__t-members.xhtml -> ../html-full/structgmx_1_1gmx__cache__protect__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dlbtiming_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dlbtiming_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dlbtiming_8h__incl.svg -> ../html-full/dlbtiming_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_5_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_5_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_5_dark.png -> ../html-full/form_5_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulatorBuilder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulatorBuilder-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulatorBuilder-members.xhtml -> ../html-full/classgmx_1_1SimulatorBuilder-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structReplicaExchangeParameters-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structReplicaExchangeParameters-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structReplicaExchangeParameters-members.xhtml -> ../html-full/structReplicaExchangeParameters-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000061.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000025_000061.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000061.xhtml -> ../html-full/dir_000025_000061.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringToEnumValueConverter-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringToEnumValueConverter-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringToEnumValueConverter-members.xhtml -> ../html-full/classgmx_1_1StringToEnumValueConverter-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nrjac_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nrjac_8h__dep__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nrjac_8h__dep__incl.svg -> ../html-full/nrjac_8h__dep__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestFileManager-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestFileManager-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestFileManager-members.xhtml -> ../html-full/classgmx_1_1test_1_1TestFileManager-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__moltype__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__moltype__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__moltype__t-members.xhtml -> ../html-full/structgmx__moltype__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HaloMpiRequests.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HaloMpiRequests.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HaloMpiRequests.xhtml -> ../html-full/structgmx_1_1HaloMpiRequests.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_338.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_578.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_338.svg -> ../html-full/inherit_graph_578.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimulationTimeStep.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SimulationTimeStep.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimulationTimeStep.xhtml -> ../html-full/structgmx_1_1SimulationTimeStep.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MrcDensityMapHeader.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MrcDensityMapHeader.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MrcDensityMapHeader.xhtml -> ../html-full/structgmx_1_1MrcDensityMapHeader.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_565.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1052.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_565.svg -> ../html-full/inherit_graph_1052.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuregiontimer__ocl_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpuregiontimer__ocl_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuregiontimer__ocl_8h.xhtml -> ../html-full/gpuregiontimer__ocl_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_147.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_304.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_147.svg -> ../html-full/inherit_graph_304.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1layout__right_1_1mapping-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1layout__right_1_1mapping-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1layout__right_1_1mapping-members.xhtml -> ../html-full/classgmx_1_1layout__right_1_1mapping-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000023_000162.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000023_000162.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000023_000162.xhtml -> ../html-full/dir_000023_000162.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextOutputStream__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextOutputStream__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextOutputStream__inherit__graph.svg -> ../html-full/classgmx_1_1TextOutputStream__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/expfit_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/expfit_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/expfit_8h__incl.svg -> ../html-full/expfit_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classInteractionOfType-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classInteractionOfType-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classInteractionOfType-members.xhtml -> ../html-full/classInteractionOfType-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_246.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_442.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_246.svg -> ../html-full/inherit_graph_442.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/sync_on.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/sync_on.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/sync_on.png -> ../html-full/sync_on.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_awh.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/page_awh.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_awh.xhtml -> ../html-full/page_awh.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_0188a3e6da905bc60aceb35bf790b8c9.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_0188a3e6da905bc60aceb35bf790b8c9.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_0188a3e6da905bc60aceb35bf790b8c9.xhtml -> ../html-full/dir_0188a3e6da905bc60aceb35bf790b8c9.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_218.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_388.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_218.svg -> ../html-full/inherit_graph_388.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000111_000071.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000111_000071.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000111_000071.xhtml -> ../html-full/dir_000111_000071.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000041_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000041_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000041_000002.xhtml -> ../html-full/dir_000041_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MissingElementConnectionError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MissingElementConnectionError__inherit__graph.svg -> ../html-full/classgmx_1_1MissingElementConnectionError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classIListRange.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classIListRange.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classIListRange.xhtml -> ../html-full/classIListRange.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_275.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_493.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_275.svg -> ../html-full/inherit_graph_493.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_525.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_967.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_525.svg -> ../html-full/inherit_graph_967.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml -> ../html-full/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/outputadapters_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/outputadapters_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/outputadapters_8h__incl.svg -> ../html-full/outputadapters_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structInteractionsOfType-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structInteractionsOfType-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structInteractionsOfType-members.xhtml -> ../html-full/structInteractionsOfType-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AllocatorTest.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1AllocatorTest.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AllocatorTest.xhtml -> ../html-full/classgmx_1_1test_1_1AllocatorTest.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/simulationinputhandle_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/simulationinputhandle_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/simulationinputhandle_8h__incl.svg -> ../html-full/simulationinputhandle_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ArrayRef-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ArrayRef-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ArrayRef-members.xhtml -> ../html-full/classgmx_1_1ArrayRef-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ConfMatch-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ConfMatch-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ConfMatch-members.xhtml -> ../html-full/classgmx_1_1test_1_1ConfMatch-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TprAndFileManager-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TprAndFileManager-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TprAndFileManager-members.xhtml -> ../html-full/classgmx_1_1test_1_1TprAndFileManager-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_analysisnbsearch.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/page_analysisnbsearch.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_analysisnbsearch.xhtml -> ../html-full/page_analysisnbsearch.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_11.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_11.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_11.png -> ../html-full/form_11.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetTimeStep__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetTimeStep__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetTimeStep__inherit__graph.svg -> ../html-full/classgmx_1_1SetTimeStep__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/testfileredirector_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/testfileredirector_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/testfileredirector_8h__incl.svg -> ../html-full/testfileredirector_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000009_000083.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000009_000083.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000009_000083.xhtml -> ../html-full/dir_000009_000083.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_401.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_675.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_401.svg -> ../html-full/inherit_graph_675.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ConfMatch__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ConfMatch__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ConfMatch__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1ConfMatch__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_3d71ad7d27d849c1edfa7e85354eafed.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_3d71ad7d27d849c1edfa7e85354eafed.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_3d71ad7d27d849c1edfa7e85354eafed.xhtml -> ../html-full/dir_3d71ad7d27d849c1edfa7e85354eafed.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_29.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_65.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_29.svg -> ../html-full/inherit_graph_65.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DataFileFinder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DataFileFinder-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DataFileFinder-members.xhtml -> ../html-full/classgmx_1_1DataFileFinder-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Awh-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Awh-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Awh-members.xhtml -> ../html-full/classgmx_1_1Awh-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__context_01_4__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__context_01_4__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__context_01_4__coll__graph.svg -> ../html-full/structgmx_1_1OpenClTraits_3_01cl__context_01_4__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/output_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/output_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/output_8h__incl.svg -> ../html-full/output_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceProviders-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceProviders-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceProviders-members.xhtml -> ../html-full/classgmx_1_1ForceProviders-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nvshmem__utils_8cpp.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nvshmem__utils_8cpp.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nvshmem__utils_8cpp.xhtml -> ../html-full/nvshmem__utils_8cpp.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionManagerContainer-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionManagerContainer-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionManagerContainer-members.xhtml -> ../html-full/classgmx_1_1OptionManagerContainer-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1QuadraticSplineTable-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1QuadraticSplineTable-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1QuadraticSplineTable-members.xhtml -> ../html-full/classgmx_1_1QuadraticSplineTable-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_34.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_36.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_34.png -> ../html-full/form_36.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_8c6de95273a4a1ab66e54094731e47f5.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_8c6de95273a4a1ab66e54094731e47f5.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_8c6de95273a4a1ab66e54094731e47f5.xhtml -> ../html-full/dir_8c6de95273a4a1ab66e54094731e47f5.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_601.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1135.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_601.svg -> ../html-full/inherit_graph_1135.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1CompileTimeStringJoin.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1CompileTimeStringJoin.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1CompileTimeStringJoin.xhtml -> ../html-full/structgmx_1_1CompileTimeStringJoin.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TorchModel-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TorchModel-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TorchModel-members.xhtml -> ../html-full/classgmx_1_1TorchModel-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AnyOutputSupportedFiles__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1AnyOutputSupportedFiles__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AnyOutputSupportedFiles__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1AnyOutputSupportedFiles__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NameOfTestFromTuple.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1NameOfTestFromTuple.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NameOfTestFromTuple.xhtml -> ../html-full/classgmx_1_1test_1_1NameOfTestFromTuple.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nonbonded__bench_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nonbonded__bench_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nonbonded__bench_8h__incl.svg -> ../html-full/nonbonded__bench_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pbc__simd_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pbc__simd_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pbc__simd_8h__incl.svg -> ../html-full/pbc__simd_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LegacyMdrunOptions-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LegacyMdrunOptions-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LegacyMdrunOptions-members.xhtml -> ../html-full/classgmx_1_1LegacyMdrunOptions-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulatorEnv-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulatorEnv-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulatorEnv-members.xhtml -> ../html-full/classgmx_1_1SimulatorEnv-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_87.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_208.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_87.svg -> ../html-full/inherit_graph_208.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectionoptionmanager_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/selectionoptionmanager_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectionoptionmanager_8h__incl.svg -> ../html-full/selectionoptionmanager_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/devicebuffer__ocl_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/devicebuffer__ocl_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/devicebuffer__ocl_8h__incl.svg -> ../html-full/devicebuffer__ocl_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataLifetimeModule-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataLifetimeModule-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataLifetimeModule-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataLifetimeModule-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mdmodules_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/mdmodules_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mdmodules_8h__incl.svg -> ../html-full/mdmodules_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/paddedvector_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/paddedvector_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/paddedvector_8h__incl.svg -> ../html-full/paddedvector_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_355.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_608.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_355.svg -> ../html-full/inherit_graph_608.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdFIBool-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimdFIBool-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdFIBool-members.xhtml -> ../html-full/classgmx_1_1SimdFIBool-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractPlotModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractPlotModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractPlotModule__coll__graph.svg -> ../html-full/classgmx_1_1AbstractPlotModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_44_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_58_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_44_dark.png -> ../html-full/form_58_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_452.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_768.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_452.svg -> ../html-full/inherit_graph_768.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000071.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000017_000071.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000071.xhtml -> ../html-full/dir_000017_000071.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MDLogger__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MDLogger__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MDLogger__coll__graph.svg -> ../html-full/classgmx_1_1MDLogger__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UpdateGroupsCog-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UpdateGroupsCog-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UpdateGroupsCog-members.xhtml -> ../html-full/classgmx_1_1UpdateGroupsCog-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Int64OptionInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64OptionInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Int64OptionInfo-members.xhtml -> ../html-full/classgmx_1_1Int64OptionInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000003.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000025_000003.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000003.xhtml -> ../html-full/dir_000025_000003.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classIListProxy.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classIListProxy.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classIListProxy.xhtml -> ../html-full/classIListProxy.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_606ae0db4a6e41cf07dfbc1f9e2d7bb6.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_606ae0db4a6e41cf07dfbc1f9e2d7bb6.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_606ae0db4a6e41cf07dfbc1f9e2d7bb6.xhtml -> ../html-full/dir_606ae0db4a6e41cf07dfbc1f9e2d7bb6.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__mdrunutility.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__mdrunutility.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__mdrunutility.svg -> ../html-full/group__module__mdrunutility.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classAtomRange.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classAtomRange.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classAtomRange.xhtml -> ../html-full/classAtomRange.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__command__queue_01_4__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__command__queue_01_4__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__command__queue_01_4__coll__graph.svg -> ../html-full/structgmx_1_1OpenClTraits_3_01cl__command__queue_01_4__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000144_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000144_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000144_000002.xhtml -> ../html-full/dir_000144_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_281.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_503.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_281.svg -> ../html-full/inherit_graph_503.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MembedHolder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MembedHolder-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MembedHolder-members.xhtml -> ../html-full/classgmx_1_1MembedHolder-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_72.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_169.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_72.svg -> ../html-full/inherit_graph_169.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pargs_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pargs_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pargs_8h__incl.svg -> ../html-full/pargs_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ExponentialDistribution_1_1param__type-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ExponentialDistribution_1_1param__type-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ExponentialDistribution_1_1param__type-members.xhtml -> ../html-full/classgmx_1_1ExponentialDistribution_1_1param__type-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1INNPotModel-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1INNPotModel-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1INNPotModel-members.xhtml -> ../html-full/classgmx_1_1INNPotModel-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_2.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_23.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_2.svg -> ../html-full/inherit_graph_23.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Range.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Range.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Range.xhtml -> ../html-full/classgmx_1_1Range.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UniformRealDistribution.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UniformRealDistribution.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UniformRealDistribution.xhtml -> ../html-full/classgmx_1_1UniformRealDistribution.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_0b2931843d897cb82c2eadb28739c7d9.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_0b2931843d897cb82c2eadb28739c7d9.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_0b2931843d897cb82c2eadb28739c7d9.xhtml -> ../html-full/dir_0b2931843d897cb82c2eadb28739c7d9.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1BenchmarkSystem-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1BenchmarkSystem-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1BenchmarkSystem-members.xhtml -> ../html-full/structgmx_1_1BenchmarkSystem-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_600.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1133.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_600.svg -> ../html-full/inherit_graph_1133.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_458.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_774.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_458.svg -> ../html-full/inherit_graph_774.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classGpuRegionTimerWrapper.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classGpuRegionTimerWrapper.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classGpuRegionTimerWrapper.xhtml -> ../html-full/classGpuRegionTimerWrapper.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOptionsContainerWithSections__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOptionsContainerWithSections__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOptionsContainerWithSections__coll__graph.svg -> ../html-full/classgmx_1_1IOptionsContainerWithSections__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PhysicalNodeCommunicator-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PhysicalNodeCommunicator-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PhysicalNodeCommunicator-members.xhtml -> ../html-full/classgmx_1_1PhysicalNodeCommunicator-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetVelocityUnSupportedFiles__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetVelocityUnSupportedFiles__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetVelocityUnSupportedFiles__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1SetVelocityUnSupportedFiles__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DoubleOption__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DoubleOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DoubleOption__coll__graph.svg -> ../html-full/classgmx_1_1DoubleOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraitsBase-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraitsBase-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraitsBase-members.xhtml -> ../html-full/structgmx_1_1OpenClTraitsBase-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1layout__right_1_1mapping.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1layout__right_1_1mapping.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1layout__right_1_1mapping.xhtml -> ../html-full/classgmx_1_1layout__right_1_1mapping.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_213.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_379.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_213.svg -> ../html-full/inherit_graph_379.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Options__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Options__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Options__coll__graph.svg -> ../html-full/classgmx_1_1Options__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/stringstream_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/stringstream_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/stringstream_8h__incl.svg -> ../html-full/stringstream_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_7.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_33.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_7.svg -> ../html-full/inherit_graph_33.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_8.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_8.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_8.png -> ../html-full/form_8.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_13.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_13.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_13.svg -> ../html-full/msc_inline_mscgraph_13.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_230.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_425.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_230.svg -> ../html-full/inherit_graph_425.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__correlationfunctions.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__correlationfunctions.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__correlationfunctions.svg -> ../html-full/group__module__correlationfunctions.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_352.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_601.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_352.svg -> ../html-full/inherit_graph_601.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_23.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_23.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_23.png -> ../html-full/form_23.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1PrefixFormatter-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1test_1_1PrefixFormatter-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1PrefixFormatter-members.xhtml -> ../html-full/structgmx_1_1test_1_1PrefixFormatter-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/localatomsetmanager_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/localatomsetmanager_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/localatomsetmanager_8h__incl.svg -> ../html-full/localatomsetmanager_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_151.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_309.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_151.svg -> ../html-full/inherit_graph_309.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataAverageModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataAverageModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_429.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_743.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_429.svg -> ../html-full/inherit_graph_743.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_591.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1113.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_591.svg -> ../html-full/inherit_graph_1113.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1XvgMatch__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1XvgMatch__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1XvgMatch__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1XvgMatch__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_211.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_377.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_211.svg -> ../html-full/inherit_graph_377.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/filenm_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/filenm_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/filenm_8h__incl.svg -> ../html-full/filenm_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InternalError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InternalError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InternalError-members.xhtml -> ../html-full/classgmx_1_1InternalError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/txtdump_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/txtdump_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/txtdump_8h__incl.svg -> ../html-full/txtdump_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_872b5e52564537be15ead79998acdb8a_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_872b5e52564537be15ead79998acdb8a_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_872b5e52564537be15ead79998acdb8a_dep.svg -> ../html-full/dir_872b5e52564537be15ead79998acdb8a_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_168.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_326.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_168.svg -> ../html-full/inherit_graph_326.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/binaryinformation_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/binaryinformation_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/binaryinformation_8h__incl.svg -> ../html-full/binaryinformation_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1NumericalSplineTableInput__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1NumericalSplineTableInput__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1NumericalSplineTableInput__coll__graph.svg -> ../html-full/structgmx_1_1NumericalSplineTableInput__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UniformIntDistribution_1_1param__type-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UniformIntDistribution_1_1param__type-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UniformIntDistribution_1_1param__type-members.xhtml -> ../html-full/classgmx_1_1UniformIntDistribution_1_1param__type-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DomainLifetimeWorkload.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DomainLifetimeWorkload.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DomainLifetimeWorkload.xhtml -> ../html-full/classgmx_1_1DomainLifetimeWorkload.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000059_000052.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000059_000052.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000059_000052.xhtml -> ../html-full/dir_000059_000052.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000043_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000043_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000043_000002.xhtml -> ../html-full/dir_000043_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataVectorPlotModule-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataVectorPlotModule-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataVectorPlotModule-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataVectorPlotModule-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetBox__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetBox__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetBox__inherit__graph.svg -> ../html-full/classgmx_1_1SetBox__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FlagsTemplate.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FlagsTemplate.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FlagsTemplate.xhtml -> ../html-full/classgmx_1_1FlagsTemplate.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculeBlockIndices-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structMoleculeBlockIndices-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculeBlockIndices-members.xhtml -> ../html-full/structMoleculeBlockIndices-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/awh__correlation__history_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/awh__correlation__history_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/awh__correlation__history_8h__incl.svg -> ../html-full/awh__correlation__history_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LogLevelHelper-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LogLevelHelper-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LogLevelHelper-members.xhtml -> ../html-full/classgmx_1_1LogLevelHelper-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_16_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_16_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_16_dark.png -> ../html-full/form_16_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FloatOptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FloatOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FloatOptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1FloatOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_403.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_682.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_403.svg -> ../html-full/inherit_graph_682.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ienergyanalysis_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/ienergyanalysis_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ienergyanalysis_8h.xhtml -> ../html-full/ienergyanalysis_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSystemMomenta.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSystemMomenta.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSystemMomenta.xhtml -> ../html-full/structSystemMomenta.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_569.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1069.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_569.svg -> ../html-full/inherit_graph_1069.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1OutputSelectorDeathTest__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1OutputSelectorDeathTest__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1OutputSelectorDeathTest__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1OutputSelectorDeathTest__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/computemultibodycutoffs_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/computemultibodycutoffs_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/computemultibodycutoffs_8h__incl.svg -> ../html-full/computemultibodycutoffs_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FilteringExactTextMatch__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1FilteringExactTextMatch__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FilteringExactTextMatch__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1FilteringExactTextMatch__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000090_000065.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000090_000065.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000090_000065.xhtml -> ../html-full/dir_000090_000065.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__mapping__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__mapping__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__mapping__coll__graph.svg -> ../html-full/structt__mapping__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_537.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_992.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_537.svg -> ../html-full/inherit_graph_992.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/energyoutput_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/energyoutput_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/energyoutput_8h__incl.svg -> ../html-full/energyoutput_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextOutputFile__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextOutputFile__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextOutputFile__coll__graph.svg -> ../html-full/classgmx_1_1TextOutputFile__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionManager-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionManager-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionManager-members.xhtml -> ../html-full/classgmx_1_1SelectionOptionManager-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NotImplementedError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NotImplementedError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NotImplementedError__inherit__graph.svg -> ../html-full/classgmx_1_1NotImplementedError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000065_000007.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000065_000007.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000065_000007.xhtml -> ../html-full/dir_000065_000007.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BooleanOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BooleanOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BooleanOption__inherit__graph.svg -> ../html-full/classgmx_1_1BooleanOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextInputFile__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextInputFile__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextInputFile__inherit__graph.svg -> ../html-full/classgmx_1_1TextInputFile__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimulationTimeStep-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SimulationTimeStep-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimulationTimeStep-members.xhtml -> ../html-full/structgmx_1_1SimulationTimeStep-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/real_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/real_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/real_8h.xhtml -> ../html-full/real_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_25_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_25_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_25_dark.png -> ../html-full/form_25_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextInputStream-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextInputStream-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextInputStream-members.xhtml -> ../html-full/classgmx_1_1TextInputStream-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000048_000170.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000048_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000048_000170.xhtml -> ../html-full/dir_000048_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/energyanalysisframe_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/energyanalysisframe_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/energyanalysisframe_8h__incl.svg -> ../html-full/energyanalysisframe_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisHistogramSettings-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisHistogramSettings-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisHistogramSettings-members.xhtml -> ../html-full/classgmx_1_1AnalysisHistogramSettings-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/densityfit_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/densityfit_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/densityfit_8h__incl.svg -> ../html-full/densityfit_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_260.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_461.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_260.svg -> ../html-full/inherit_graph_461.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPpRanks.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structPpRanks.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPpRanks.xhtml -> ../html-full/structPpRanks.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_55.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_143.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_55.svg -> ../html-full/inherit_graph_143.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structLocalSettleData-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structLocalSettleData-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structLocalSettleData-members.xhtml -> ../html-full/structLocalSettleData-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InternalError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InternalError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InternalError__coll__graph.svg -> ../html-full/classgmx_1_1InternalError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_308.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_535.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_308.svg -> ../html-full/inherit_graph_535.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setforces_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/setforces_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setforces_8h__incl.svg -> ../html-full/setforces_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1NumericalSplineTableInput-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1NumericalSplineTableInput-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1NumericalSplineTableInput-members.xhtml -> ../html-full/structgmx_1_1NumericalSplineTableInput-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_17cbbc99af1269e66445656231b09878.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_17cbbc99af1269e66445656231b09878.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_17cbbc99af1269e66445656231b09878.xhtml -> ../html-full/dir_17cbbc99af1269e66445656231b09878.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_17.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_50.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_17.svg -> ../html-full/inherit_graph_50.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetAtomsSupportedFiles-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetAtomsSupportedFiles-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetAtomsSupportedFiles-members.xhtml -> ../html-full/classgmx_1_1test_1_1SetAtomsSupportedFiles-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OutputAdapterContainer-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OutputAdapterContainer-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OutputAdapterContainer-members.xhtml -> ../html-full/classgmx_1_1OutputAdapterContainer-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NoOptionalOutput-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1NoOptionalOutput-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NoOptionalOutput-members.xhtml -> ../html-full/classgmx_1_1test_1_1NoOptionalOutput-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_20.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_53.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_20.svg -> ../html-full/inherit_graph_53.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ifunc_8cpp.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/ifunc_8cpp.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ifunc_8cpp.xhtml -> ../html-full/ifunc_8cpp.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FixedCapacityVector-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FixedCapacityVector-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FixedCapacityVector-members.xhtml -> ../html-full/classgmx_1_1FixedCapacityVector-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__matrix-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__matrix-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__matrix-members.xhtml -> ../html-full/structt__matrix-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ExponentialMovingAverage-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ExponentialMovingAverage-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ExponentialMovingAverage-members.xhtml -> ../html-full/classgmx_1_1ExponentialMovingAverage-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/smalloc_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/smalloc_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/smalloc_8h__incl.svg -> ../html-full/smalloc_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/accessor__policy_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/accessor__policy_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/accessor__policy_8h__incl.svg -> ../html-full/accessor__policy_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_bd52bb3a95340951d64175ed5b645be7_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_bd52bb3a95340951d64175ed5b645be7_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_bd52bb3a95340951d64175ed5b645be7_dep.svg -> ../html-full/dir_bd52bb3a95340951d64175ed5b645be7_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/integrate_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/integrate_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/integrate_8h__incl.svg -> ../html-full/integrate_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_437.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_751.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_437.svg -> ../html-full/inherit_graph_751.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_434.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_748.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_434.svg -> ../html-full/inherit_graph_748.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1ExclusionBlock-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1ExclusionBlock-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1ExclusionBlock-members.xhtml -> ../html-full/structgmx_1_1ExclusionBlock-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculeInformation-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structMoleculeInformation-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculeInformation-members.xhtml -> ../html-full/structMoleculeInformation-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__nblist_1_1JEntry.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__nblist_1_1JEntry.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__nblist_1_1JEntry.xhtml -> ../html-full/structt__nblist_1_1JEntry.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceWithVirial-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceWithVirial-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceWithVirial-members.xhtml -> ../html-full/classgmx_1_1ForceWithVirial-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HaloMpiRequests-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HaloMpiRequests-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HaloMpiRequests-members.xhtml -> ../html-full/structgmx_1_1HaloMpiRequests-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/scalar_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/scalar_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/scalar_8h__incl.svg -> ../html-full/scalar_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/compare_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/compare_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/compare_8h.xhtml -> ../html-full/compare_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structCheckpointHeaderContents-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structCheckpointHeaderContents-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structCheckpointHeaderContents-members.xhtml -> ../html-full/structCheckpointHeaderContents-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/keyvaluetree_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/keyvaluetree_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/keyvaluetree_8h__incl.svg -> ../html-full/keyvaluetree_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IKeyValueTreeTransformRules.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IKeyValueTreeTransformRules.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IKeyValueTreeTransformRules.xhtml -> ../html-full/classgmx_1_1IKeyValueTreeTransformRules.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisArrayData-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisArrayData-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisArrayData-members.xhtml -> ../html-full/classgmx_1_1AnalysisArrayData-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/fileptr_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/fileptr_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/fileptr_8h__incl.svg -> ../html-full/fileptr_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_549.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1029.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_549.svg -> ../html-full/inherit_graph_1029.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_460.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_776.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_460.svg -> ../html-full/inherit_graph_776.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GaussianSpreadKernelParameters.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1GaussianSpreadKernelParameters.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GaussianSpreadKernelParameters.xhtml -> ../html-full/structgmx_1_1GaussianSpreadKernelParameters.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/doc.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/doc.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/doc.svg -> ../html-full/doc.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_a404b2cbf9db2e547ba9696baa2a562b.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_a404b2cbf9db2e547ba9696baa2a562b.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_a404b2cbf9db2e547ba9696baa2a562b.xhtml -> ../html-full/dir_a404b2cbf9db2e547ba9696baa2a562b.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_310.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_538.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_310.svg -> ../html-full/inherit_graph_538.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ArrayRefWithPadding-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ArrayRefWithPadding-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ArrayRefWithPadding-members.xhtml -> ../html-full/classgmx_1_1ArrayRefWithPadding-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000047_000170.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000047_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000047_000170.xhtml -> ../html-full/dir_000047_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_43.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_104.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_43.svg -> ../html-full/inherit_graph_104.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_2b7ade0811f8e64041419846b7254328_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_2b7ade0811f8e64041419846b7254328_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_2b7ade0811f8e64041419846b7254328_dep.svg -> ../html-full/dir_2b7ade0811f8e64041419846b7254328_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_148.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_306.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_148.svg -> ../html-full/inherit_graph_306.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_404.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_683.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_404.svg -> ../html-full/inherit_graph_683.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ClHandle-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ClHandle-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ClHandle-members.xhtml -> ../html-full/classgmx_1_1ClHandle-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionInfo-members.xhtml -> ../html-full/classgmx_1_1OptionInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_416.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_707.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_416.svg -> ../html-full/inherit_graph_707.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataSimpleHistogramModule-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataSimpleHistogramModule-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataSimpleHistogramModule-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataSimpleHistogramModule-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpp__atomtype_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpp__atomtype_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpp__atomtype_8h__incl.svg -> ../html-full/gpp__atomtype_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_536.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_989.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_536.svg -> ../html-full/inherit_graph_989.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classt__state__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classt__state__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classt__state__coll__graph.svg -> ../html-full/classt__state__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1PairsearchWork__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1PairsearchWork__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1PairsearchWork__coll__graph.svg -> ../html-full/structgmx_1_1PairsearchWork__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/api_2legacy_2include_2gromacs_2trajectoryanalysis_2analysismodule_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/api_2legacy_2include_2gromacs_2trajectoryanalysis_2analysismodule_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/api_2legacy_2include_2gromacs_2trajectoryanalysis_2analysismodule_8h__incl.svg -> ../html-full/api_2legacy_2include_2gromacs_2trajectoryanalysis_2analysismodule_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1BuildMDModulesNotifier_3_01CurrentCallParameter_00_01CallParameter_8_8_8_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1BuildMDModulesNotifier_3_01CurrentCallParameter_00_01CallParameter_8_8_8_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1BuildMDModulesNotifier_3_01CurrentCallParameter_00_01CallParameter_8_8_8_01_4-members.xhtml -> ../html-full/structgmx_1_1BuildMDModulesNotifier_3_01CurrentCallParameter_00_01CallParameter_8_8_8_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOptionManager__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionManager__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOptionManager__inherit__graph.svg -> ../html-full/classgmx_1_1FileNameOptionManager__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/lincs_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/lincs_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/lincs_8h__incl.svg -> ../html-full/lincs_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classForeignLambdaTerms-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classForeignLambdaTerms-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classForeignLambdaTerms-members.xhtml -> ../html-full/classForeignLambdaTerms-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_57.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_147.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_57.svg -> ../html-full/inherit_graph_147.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_30_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_32_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_30_dark.png -> ../html-full/form_32_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PmePpCommGpu-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PmePpCommGpu-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PmePpCommGpu-members.xhtml -> ../html-full/classgmx_1_1PmePpCommGpu-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1TestSystem-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1test_1_1TestSystem-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1TestSystem-members.xhtml -> ../html-full/structgmx_1_1test_1_1TestSystem-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1HardwareTopology-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1HardwareTopology-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1HardwareTopology-members.xhtml -> ../html-full/classgmx_1_1HardwareTopology-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_24.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_24.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_24.png -> ../html-full/form_24.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_40.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_87.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_40.svg -> ../html-full/inherit_graph_87.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BasicVector-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BasicVector-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BasicVector-members.xhtml -> ../html-full/classgmx_1_1BasicVector-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b3b10afaa073fb580ca3168487895926.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_b3b10afaa073fb580ca3168487895926.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b3b10afaa073fb580ca3168487895926.xhtml -> ../html-full/dir_b3b10afaa073fb580ca3168487895926.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_29f1a674ba1859f41704372482980b85.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_29f1a674ba1859f41704372482980b85.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_29f1a674ba1859f41704372482980b85.xhtml -> ../html-full/dir_29f1a674ba1859f41704372482980b85.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOption-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOption-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOption-members.xhtml -> ../html-full/classgmx_1_1SelectionOption-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_179.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_337.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_179.svg -> ../html-full/inherit_graph_337.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsModifyingIterator-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionsModifyingIterator-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsModifyingIterator-members.xhtml -> ../html-full/classgmx_1_1OptionsModifyingIterator-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4Float.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Simd4Float.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4Float.xhtml -> ../html-full/classgmx_1_1Simd4Float.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyAccumulator_3_01true_00_01true_01_4.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyAccumulator_3_01true_00_01true_01_4.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyAccumulator_3_01true_00_01true_01_4.xhtml -> ../html-full/classgmx_1_1EnergyAccumulator_3_01true_00_01true_01_4.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestReferenceChecker-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestReferenceChecker-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestReferenceChecker-members.xhtml -> ../html-full/classgmx_1_1test_1_1TestReferenceChecker-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileIOError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileIOError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileIOError__coll__graph.svg -> ../html-full/classgmx_1_1FileIOError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000000_000082.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000000_000082.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000000_000082.xhtml -> ../html-full/dir_000000_000082.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1LogicalProcessor.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HardwareTopology_1_1LogicalProcessor.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1LogicalProcessor.xhtml -> ../html-full/structgmx_1_1HardwareTopology_1_1LogicalProcessor.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000090_000158.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000090_000158.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000090_000158.xhtml -> ../html-full/dir_000090_000158.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationSignaller-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationSignaller-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationSignaller-members.xhtml -> ../html-full/classgmx_1_1SimulationSignaller-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_574.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1081.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_574.svg -> ../html-full/inherit_graph_1081.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesNotifiers-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MDModulesNotifiers-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesNotifiers-members.xhtml -> ../html-full/structgmx_1_1MDModulesNotifiers-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RestraintMDModule-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RestraintMDModule-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RestraintMDModule-members.xhtml -> ../html-full/classgmx_1_1RestraintMDModule-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_cbb6801c5e414b597382fe4dc954b6d1_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_cbb6801c5e414b597382fe4dc954b6d1_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_cbb6801c5e414b597382fe4dc954b6d1_dep.svg -> ../html-full/dir_cbb6801c5e414b597382fe4dc954b6d1_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MultiDimArray-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MultiDimArray-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MultiDimArray-members.xhtml -> ../html-full/classgmx_1_1MultiDimArray-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__nblist_1_1IEntry.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__nblist_1_1IEntry.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__nblist_1_1IEntry.xhtml -> ../html-full/structt__nblist_1_1IEntry.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SelectionTopologyProperties-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SelectionTopologyProperties-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SelectionTopologyProperties-members.xhtml -> ../html-full/structgmx_1_1SelectionTopologyProperties-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/uniont__iparams-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/uniont__iparams-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/uniont__iparams-members.xhtml -> ../html-full/uniont__iparams-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pme_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme_8h__incl.svg -> ../html-full/pme_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_0.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_0.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_0.png -> ../html-full/form_0.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ITopologyProvider-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ITopologyProvider-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ITopologyProvider-members.xhtml -> ../html-full/classgmx_1_1ITopologyProvider-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__group__analysismodules.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__group__analysismodules.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__group__analysismodules.xhtml -> ../html-full/group__group__analysismodules.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000068.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000025_000068.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000068.xhtml -> ../html-full/dir_000025_000068.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestFileInputRedirector-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestFileInputRedirector-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestFileInputRedirector-members.xhtml -> ../html-full/classgmx_1_1test_1_1TestFileInputRedirector-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000097_000169.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000097_000169.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000097_000169.xhtml -> ../html-full/dir_000097_000169.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1RocfftPlan-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1RocfftPlan-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1RocfftPlan-members.xhtml -> ../html-full/structgmx_1_1RocfftPlan-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000065_000093.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000065_000093.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000065_000093.xhtml -> ../html-full/dir_000065_000093.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/devicebuffer__hip_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/devicebuffer__hip_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/devicebuffer__hip_8h__incl.svg -> ../html-full/devicebuffer__hip_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Mdrunner-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Mdrunner-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Mdrunner-members.xhtml -> ../html-full/classgmx_1_1Mdrunner-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1ExclusionBlock.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1ExclusionBlock.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1ExclusionBlock.xhtml -> ../html-full/structgmx_1_1ExclusionBlock.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_430.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_744.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_430.svg -> ../html-full/inherit_graph_744.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_50c6cc2f8c6a84d23d5f2f05142ad0ee_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_50c6cc2f8c6a84d23d5f2f05142ad0ee_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_50c6cc2f8c6a84d23d5f2f05142ad0ee_dep.svg -> ../html-full/dir_50c6cc2f8c6a84d23d5f2f05142ad0ee_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_26f117cf35af0cc558c2ac47db8ebfc7.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_26f117cf35af0cc558c2ac47db8ebfc7.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_26f117cf35af0cc558c2ac47db8ebfc7.xhtml -> ../html-full/dir_26f117cf35af0cc558c2ac47db8ebfc7.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000059_000170.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000059_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000059_000170.xhtml -> ../html-full/dir_000059_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/keyvaluetreebuilder_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/keyvaluetreebuilder_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/keyvaluetreebuilder_8h__incl.svg -> ../html-full/keyvaluetreebuilder_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000108_000170.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000108_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000108_000170.xhtml -> ../html-full/dir_000108_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1QMInputFileName.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1QMInputFileName.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1QMInputFileName.xhtml -> ../html-full/structgmx_1_1QMInputFileName.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000062_000169.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000062_000169.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000062_000169.xhtml -> ../html-full/dir_000062_000169.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c18565c80c0a9a14eccbb55755bf1c7f.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_c18565c80c0a9a14eccbb55755bf1c7f.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c18565c80c0a9a14eccbb55755bf1c7f.xhtml -> ../html-full/dir_c18565c80c0a9a14eccbb55755bf1c7f.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculePatch.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structMoleculePatch.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculePatch.xhtml -> ../html-full/structMoleculePatch.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_22_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_22_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_22_dark.png -> ../html-full/form_22_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/interactivetest_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/interactivetest_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/interactivetest_8h__incl.svg -> ../html-full/interactivetest_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_21_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_21_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_21_dark.png -> ../html-full/form_21_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ga2la_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/ga2la_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ga2la_8h__incl.svg -> ../html-full/ga2la_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000023_000103.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000023_000103.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000023_000103.xhtml -> ../html-full/dir_000023_000103.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c18565c80c0a9a14eccbb55755bf1c7f_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_c18565c80c0a9a14eccbb55755bf1c7f_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c18565c80c0a9a14eccbb55755bf1c7f_dep.svg -> ../html-full/dir_c18565c80c0a9a14eccbb55755bf1c7f_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FloatOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FloatOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FloatOption__inherit__graph.svg -> ../html-full/classgmx_1_1FloatOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_548.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1027.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_548.svg -> ../html-full/inherit_graph_1027.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_14.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_14.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_14.js -> ../../html-full/search/enums_14.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> ../../html-full/search/search.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/close.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/close.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/close.svg -> ../../html-full/search/close.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_b.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_e.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_b.js -> ../../html-full/search/defines_e.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_9.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> ../../html-full/search/groups_9.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_2.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> ../../html-full/search/groups_2.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_f.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_10.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_f.js -> ../../html-full/search/pages_10.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_4.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_4.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_4.js -> ../../html-full/search/groups_4.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_f.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> ../../html-full/search/related_f.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_15.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> ../../html-full/search/enums_15.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_8.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_8.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_8.js -> ../../html-full/search/groups_8.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_f.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_f.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_f.js -> ../../html-full/search/groups_f.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_7.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> ../../html-full/search/groups_7.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_c.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> ../../html-full/search/groups_c.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_6.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_6.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_6.js -> ../../html-full/search/pages_6.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag.svg -> ../../html-full/search/mag.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_5.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> ../../html-full/search/related_5.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> all_1c.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_4.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> ../../html-full/search/related_4.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_seld.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> ../../html-full/search/mag_seld.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_5.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> ../../html-full/search/groups_5.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> ../../html-full/search/defines_0.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_e.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> ../../html-full/search/groups_e.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_3.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> ../../html-full/search/groups_3.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enumvalues_13.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> ../../html-full/search/enumvalues_13.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_b.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> ../../html-full/search/groups_b.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_b.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> ../../html-full/search/pages_b.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> ../../html-full/search/search.css absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1b.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1d.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1b.js -> all_1d.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_d.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_d.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_d.svg -> ../../html-full/search/mag_d.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_1.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> ../../html-full/search/pages_1.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_9.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_9.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_9.js -> ../../html-full/search/pages_9.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_c.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> ../../html-full/search/pages_c.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_7.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> ../../html-full/search/pages_7.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> ../../html-full/search/enums_f.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/typedefs_11.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> ../../html-full/search/typedefs_11.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_1.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> ../../html-full/search/groups_1.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_19.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/functions_19.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_19.js -> ../../html-full/search/functions_19.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_8.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> ../../html-full/search/related_8.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> ../../html-full/search/enums_13.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_a.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> ../../html-full/search/groups_a.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_4.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> ../../html-full/search/pages_4.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_3.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_3.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_3.js -> ../../html-full/search/pages_3.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_12.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> ../../html-full/search/pages_12.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_5.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> ../../html-full/search/pages_5.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_6.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> ../../html-full/search/groups_6.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_0.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_0.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_0.js -> ../../html-full/search/pages_0.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_0.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_0.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_0.js -> ../../html-full/search/groups_0.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_8.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_a.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_8.js -> ../../html-full/search/defines_a.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_c.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> ../../html-full/search/related_c.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_d.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> ../../html-full/search/groups_d.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_sel.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_sel.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_sel.svg -> ../../html-full/search/mag_sel.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_7.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> ../../html-full/search/related_7.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_0.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_1.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_0.js -> ../../html-full/search/related_1.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_11.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_11.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_11.js -> ../../html-full/search/groups_11.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_e.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> ../../html-full/search/pages_e.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_9.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> ../../html-full/search/related_9.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_10.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> ../../html-full/search/groups_10.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_a.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_a.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_a.js -> ../../html-full/search/enums_a.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_11.js changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> ../../html-full/search/pages_11.js absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1APIError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1APIError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1APIError-members.xhtml -> ../html-full/classgmx_1_1APIError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000033_000170.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000033_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000033_000170.xhtml -> ../html-full/dir_000033_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FloatOption__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FloatOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FloatOption__coll__graph.svg -> ../html-full/classgmx_1_1FloatOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1NumaNode-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HardwareTopology_1_1NumaNode-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1NumaNode-members.xhtml -> ../html-full/structgmx_1_1HardwareTopology_1_1NumaNode-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractAverageHistogram__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractAverageHistogram__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractAverageHistogram__coll__graph.svg -> ../html-full/classgmx_1_1AbstractAverageHistogram__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1e6ddf929e6679f18ebcc713bf7c5cec_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_1e6ddf929e6679f18ebcc713bf7c5cec_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1e6ddf929e6679f18ebcc713bf7c5cec_dep.svg -> ../html-full/dir_1e6ddf929e6679f18ebcc713bf7c5cec_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_18_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_18_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_18_dark.png -> ../html-full/form_18_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetAtomsSupportedFiles__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetAtomsSupportedFiles__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetAtomsSupportedFiles__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1SetAtomsSupportedFiles__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_5.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_5.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_5.svg -> ../html-full/msc_inline_mscgraph_5.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesAtomsRedistributedSignal-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MDModulesAtomsRedistributedSignal-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesAtomsRedistributedSignal-members.xhtml -> ../html-full/structgmx_1_1MDModulesAtomsRedistributedSignal-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/frameconverterenums_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/frameconverterenums_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/frameconverterenums_8h.xhtml -> ../html-full/frameconverterenums_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/iframeconverter_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/iframeconverter_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/iframeconverter_8h__incl.svg -> ../html-full/iframeconverter_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_5.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_5.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_5.png -> ../html-full/form_5.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractOptionSection-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractOptionSection-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractOptionSection-members.xhtml -> ../html-full/classgmx_1_1AbstractOptionSection-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetBox-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetBox-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetBox-members.xhtml -> ../html-full/classgmx_1_1SetBox-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PaddedVector-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PaddedVector-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PaddedVector-members.xhtml -> ../html-full/classgmx_1_1PaddedVector-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1DevelopmentFeatureFlags.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1DevelopmentFeatureFlags.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1DevelopmentFeatureFlags.xhtml -> ../html-full/structgmx_1_1DevelopmentFeatureFlags.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classIListRange-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classIListRange-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classIListRange-members.xhtml -> ../html-full/classIListRange-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/globals_func_h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/globals_func_h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/globals_func_h.xhtml -> ../html-full/globals_func_h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1AtomPair.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1AtomPair.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1AtomPair.xhtml -> ../html-full/structgmx_1_1AtomPair.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_367.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_627.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_367.svg -> ../html-full/inherit_graph_627.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NameOfTestFromTuple-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1NameOfTestFromTuple-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NameOfTestFromTuple-members.xhtml -> ../html-full/classgmx_1_1test_1_1NameOfTestFromTuple-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1detail_1_1ParamsToFormatterVariants_3_01std_1_1tuple_3_01Ts_8_8_8_01_4_01_4.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1test_1_1detail_1_1ParamsToFormatterVariants_3_01std_1_1tuple_3_01Ts_8_8_8_01_4_01_4.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1detail_1_1ParamsToFormatterVariants_3_01std_1_1tuple_3_01Ts_8_8_8_01_4_01_4.xhtml -> ../html-full/structgmx_1_1test_1_1detail_1_1ParamsToFormatterVariants_3_01std_1_1tuple_3_01Ts_8_8_8_01_4_01_4.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_67.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_158.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_67.svg -> ../html-full/inherit_graph_158.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_81.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_187.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_81.svg -> ../html-full/inherit_graph_187.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1LogicalProcessor-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HardwareTopology_1_1LogicalProcessor-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1LogicalProcessor-members.xhtml -> ../html-full/structgmx_1_1HardwareTopology_1_1LogicalProcessor-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_335.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_570.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_335.svg -> ../html-full/inherit_graph_570.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_357.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_610.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_357.svg -> ../html-full/inherit_graph_610.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/restraintmdmodule__impl_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/restraintmdmodule__impl_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/restraintmdmodule__impl_8h__incl.svg -> ../html-full/restraintmdmodule__impl_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_424.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_738.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_424.svg -> ../html-full/inherit_graph_738.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000165_000170.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000165_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000165_000170.xhtml -> ../html-full/dir_000165_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_243.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_438.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_243.svg -> ../html-full/inherit_graph_438.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceProviderInput__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceProviderInput__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceProviderInput__coll__graph.svg -> ../html-full/classgmx_1_1ForceProviderInput__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000065_000106.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000065_000106.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000065_000106.xhtml -> ../html-full/dir_000065_000106.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ModuleTest-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ModuleTest-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ModuleTest-members.xhtml -> ../html-full/classgmx_1_1test_1_1ModuleTest-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000103_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000103_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000103_000002.xhtml -> ../html-full/dir_000103_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dot_module-deps.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dot_module-deps.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dot_module-deps.svg -> ../html-full/dot_module-deps.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_186.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_345.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_186.svg -> ../html-full/inherit_graph_345.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4.xhtml -> ../html-full/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1fe0162ed265ecffa5da2d1611f0653a_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_1fe0162ed265ecffa5da2d1611f0653a_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1fe0162ed265ecffa5da2d1611f0653a_dep.svg -> ../html-full/dir_1fe0162ed265ecffa5da2d1611f0653a_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_89.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_215.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_89.svg -> ../html-full/inherit_graph_215.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ISerializer-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ISerializer-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ISerializer-members.xhtml -> ../html-full/classgmx_1_1ISerializer-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DensityFittingForce-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DensityFittingForce-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DensityFittingForce-members.xhtml -> ../html-full/classgmx_1_1DensityFittingForce-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_3706a2088846aeea3bf8dc88b1a89878_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_3706a2088846aeea3bf8dc88b1a89878_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_3706a2088846aeea3bf8dc88b1a89878_dep.svg -> ../html-full/dir_3706a2088846aeea3bf8dc88b1a89878_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyCalculationFrequencyErrors-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyCalculationFrequencyErrors-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyCalculationFrequencyErrors-members.xhtml -> ../html-full/classgmx_1_1EnergyCalculationFrequencyErrors-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdFInt32.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimdFInt32.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdFInt32.xhtml -> ../html-full/classgmx_1_1SimdFInt32.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_393.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_660.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_393.svg -> ../html-full/inherit_graph_660.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetForceSupportedFiles__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetForceSupportedFiles__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetForceSupportedFiles__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1SetForceSupportedFiles__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_7d5778d5a7f747f3892a6db000ed3296_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_7d5778d5a7f747f3892a6db000ed3296_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_7d5778d5a7f747f3892a6db000ed3296_dep.svg -> ../html-full/dir_7d5778d5a7f747f3892a6db000ed3296_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_203.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_367.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_203.svg -> ../html-full/inherit_graph_367.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_237.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_432.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_237.svg -> ../html-full/inherit_graph_432.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/valueconverter_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/valueconverter_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/valueconverter_8h__incl.svg -> ../html-full/valueconverter_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tab_ad.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tab_ad.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tab_ad.png -> ../html-full/tab_ad.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/loggertest_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/loggertest_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/loggertest_8h__incl.svg -> ../html-full/loggertest_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisArrayData__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisArrayData__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisArrayData__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisArrayData__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000074_000082.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000074_000082.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000074_000082.xhtml -> ../html-full/dir_000074_000082.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/alignedallocator_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/alignedallocator_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/alignedallocator_8h__incl.svg -> ../html-full/alignedallocator_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_logging.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/page_logging.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_logging.xhtml -> ../html-full/page_logging.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsTypeVisitor__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionsTypeVisitor__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsTypeVisitor__coll__graph.svg -> ../html-full/classgmx_1_1OptionsTypeVisitor__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DoubleOption-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DoubleOption-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DoubleOption-members.xhtml -> ../html-full/classgmx_1_1DoubleOption-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsHalfISize_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsHalfISize_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsHalfISize_01_4-members.xhtml -> ../html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsHalfISize_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/forcebuffers_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/forcebuffers_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/forcebuffers_8h__incl.svg -> ../html-full/forcebuffers_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_420.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_727.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_420.svg -> ../html-full/inherit_graph_727.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_594.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1123.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_594.svg -> ../html-full/inherit_graph_1123.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000166_000169.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000166_000169.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000166_000169.xhtml -> ../html-full/dir_000166_000169.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme__gpu__types__host_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pme__gpu__types__host_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme__gpu__types__host_8h__incl.svg -> ../html-full/pme__gpu__types__host_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PackedJClusterList.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PackedJClusterList.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PackedJClusterList.xhtml -> ../html-full/classgmx_1_1PackedJClusterList.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4DBool.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Simd4DBool.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4DBool.xhtml -> ../html-full/classgmx_1_1Simd4DBool.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classPmeSolve-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classPmeSolve-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classPmeSolve-members.xhtml -> ../html-full/classPmeSolve-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1DomainCommBackward_1_1ColumnInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1DomainCommBackward_1_1ColumnInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1DomainCommBackward_1_1ColumnInfo__coll__graph.svg -> ../html-full/structgmx_1_1DomainCommBackward_1_1ColumnInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/updategroupscog_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/updategroupscog_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/updategroupscog_8h__incl.svg -> ../html-full/updategroupscog_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/extensions_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/extensions_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/extensions_8h__incl.svg -> ../html-full/extensions_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MrcDataStatistics.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MrcDataStatistics.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MrcDataStatistics.xhtml -> ../html-full/structgmx_1_1MrcDataStatistics.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionValueConverterSimple.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionValueConverterSimple.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionValueConverterSimple.xhtml -> ../html-full/classgmx_1_1OptionValueConverterSimple.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000090.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000025_000090.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000090.xhtml -> ../html-full/dir_000025_000090.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MrcDensityMapOfFloatWriter-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MrcDensityMapOfFloatWriter-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MrcDensityMapOfFloatWriter-members.xhtml -> ../html-full/classgmx_1_1MrcDensityMapOfFloatWriter-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000072_000052.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000072_000052.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000072_000052.xhtml -> ../html-full/dir_000072_000052.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Site-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Site-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Site-members.xhtml -> ../html-full/classgmx_1_1Site-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InternalError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InternalError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InternalError__inherit__graph.svg -> ../html-full/classgmx_1_1InternalError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlineoptionsmodule_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlineoptionsmodule_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlineoptionsmodule_8h__incl.svg -> ../html-full/cmdlineoptionsmodule_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_220.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_390.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_220.svg -> ../html-full/inherit_graph_390.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_85957c1083185c206e1047ce128800f7_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_85957c1083185c206e1047ce128800f7_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_85957c1083185c206e1047ce128800f7_dep.svg -> ../html-full/dir_85957c1083185c206e1047ce128800f7_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectionenums_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/selectionenums_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectionenums_8h__incl.svg -> ../html-full/selectionenums_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__mapping.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__mapping.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__mapping.xhtml -> ../html-full/structt__mapping.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataWeightedHistogramModule-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataWeightedHistogramModule-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataWeightedHistogramModule-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataWeightedHistogramModule-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPartialDeserializedTprFile__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structPartialDeserializedTprFile__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPartialDeserializedTprFile__coll__graph.svg -> ../html-full/structPartialDeserializedTprFile__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_163.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_321.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_163.svg -> ../html-full/inherit_graph_321.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__information_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/device__information_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__information_8h__incl.svg -> ../html-full/device__information_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_411.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_697.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_411.svg -> ../html-full/inherit_graph_697.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumOption-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumOption-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumOption-members.xhtml -> ../html-full/classgmx_1_1EnumOption-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme__gpu__staging_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pme__gpu__staging_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme__gpu__staging_8h__incl.svg -> ../html-full/pme__gpu__staging_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_5de40b585e9aa7d4c00bdcb37e5b399d.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_5de40b585e9aa7d4c00bdcb37e5b399d.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_5de40b585e9aa7d4c00bdcb37e5b399d.xhtml -> ../html-full/dir_5de40b585e9aa7d4c00bdcb37e5b399d.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_183.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_341.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_183.svg -> ../html-full/inherit_graph_341.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NotImplementedError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NotImplementedError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NotImplementedError__coll__graph.svg -> ../html-full/classgmx_1_1NotImplementedError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_547.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1025.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_547.svg -> ../html-full/inherit_graph_1025.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mtop__atomloops_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/mtop__atomloops_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mtop__atomloops_8h__incl.svg -> ../html-full/mtop__atomloops_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_477.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_863.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_477.svg -> ../html-full/inherit_graph_863.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetForceUnSupportedFiles__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetForceUnSupportedFiles__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetForceUnSupportedFiles__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1SetForceUnSupportedFiles__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/hardwaretopology_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/hardwaretopology_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/hardwaretopology_8h__incl.svg -> ../html-full/hardwaretopology_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PullCoordExpressionParser-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PullCoordExpressionParser-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PullCoordExpressionParser-members.xhtml -> ../html-full/classgmx_1_1PullCoordExpressionParser-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeValueBuilder.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1KeyValueTreeValueBuilder.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeValueBuilder.xhtml -> ../html-full/classgmx_1_1KeyValueTreeValueBuilder.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MdRunInputFilename-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MdRunInputFilename-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MdRunInputFilename-members.xhtml -> ../html-full/structgmx_1_1MdRunInputFilename-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_602.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1138.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_602.svg -> ../html-full/inherit_graph_1138.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1beec4451a575fca81beb42517047512_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_1beec4451a575fca81beb42517047512_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1beec4451a575fca81beb42517047512_dep.svg -> ../html-full/dir_1beec4451a575fca81beb42517047512_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1StaticLog2-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1StaticLog2-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1StaticLog2-members.xhtml -> ../html-full/structgmx_1_1StaticLog2-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_206.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_370.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_206.svg -> ../html-full/inherit_graph_370.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1325f6f8c1f6104ccc769b084d339b79_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_1325f6f8c1f6104ccc769b084d339b79_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1325f6f8c1f6104ccc769b084d339b79_dep.svg -> ../html-full/dir_1325f6f8c1f6104ccc769b084d339b79_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/restraintpotential_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/restraintpotential_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/restraintpotential_8h__incl.svg -> ../html-full/restraintpotential_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classForceHelperBuffers.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classForceHelperBuffers.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classForceHelperBuffers.xhtml -> ../html-full/classForceHelperBuffers.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_109.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_247.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_109.svg -> ../html-full/inherit_graph_247.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_171.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_329.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_171.svg -> ../html-full/inherit_graph_329.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_221.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_392.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_221.svg -> ../html-full/inherit_graph_392.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_34dd9222320d41e3c3d43a608989ea3b.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_34dd9222320d41e3c3d43a608989ea3b.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_34dd9222320d41e3c3d43a608989ea3b.xhtml -> ../html-full/dir_34dd9222320d41e3c3d43a608989ea3b.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetPrecision__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetPrecision__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetPrecision__coll__graph.svg -> ../html-full/classgmx_1_1SetPrecision__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000040.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000025_000040.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000040.xhtml -> ../html-full/dir_000025_000040.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000022_000052.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000022_000052.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000022_000052.xhtml -> ../html-full/dir_000022_000052.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000160_000018.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000160_000018.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000160_000018.xhtml -> ../html-full/dir_000160_000018.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000160_000093.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000160_000093.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000160_000093.xhtml -> ../html-full/dir_000160_000093.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/domdec_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/domdec_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/domdec_8h__incl.svg -> ../html-full/domdec_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_494.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_907.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_494.svg -> ../html-full/inherit_graph_907.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gmxassert_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gmxassert_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gmxassert_8h__incl.svg -> ../html-full/gmxassert_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000093_000170.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000093_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000093_000170.xhtml -> ../html-full/dir_000093_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_214.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_380.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_214.svg -> ../html-full/inherit_graph_380.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_9.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_9.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_9.svg -> ../html-full/msc_inline_mscgraph_9.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UpdateGroupsCog.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UpdateGroupsCog.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UpdateGroupsCog.xhtml -> ../html-full/classgmx_1_1UpdateGroupsCog.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/stophandler_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/stophandler_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/stophandler_8h__incl.svg -> ../html-full/stophandler_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme__force__sender__gpu_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pme__force__sender__gpu_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme__force__sender__gpu_8h__incl.svg -> ../html-full/pme__force__sender__gpu_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1CpuInfo_1_1LogicalProcessor-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1CpuInfo_1_1LogicalProcessor-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1CpuInfo_1_1LogicalProcessor-members.xhtml -> ../html-full/structgmx_1_1CpuInfo_1_1LogicalProcessor-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeObjectArrayBuilder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1KeyValueTreeObjectArrayBuilder-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeObjectArrayBuilder-members.xhtml -> ../html-full/classgmx_1_1KeyValueTreeObjectArrayBuilder-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_534.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_985.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_534.svg -> ../html-full/inherit_graph_985.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOptionsContainer-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOptionsContainer-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOptionsContainer-members.xhtml -> ../html-full/classgmx_1_1IOptionsContainer-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c967dac1b679d5762f622f5d0982f1b6.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_c967dac1b679d5762f622f5d0982f1b6.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c967dac1b679d5762f622f5d0982f1b6.xhtml -> ../html-full/dir_c967dac1b679d5762f622f5d0982f1b6.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Allocator.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Allocator.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Allocator.xhtml -> ../html-full/classgmx_1_1Allocator.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_47_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_61_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_47_dark.png -> ../html-full/form_61_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000079_000100.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000079_000100.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000079_000100.xhtml -> ../html-full/dir_000079_000100.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionTemplate__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionTemplate__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionTemplate__coll__graph.svg -> ../html-full/classgmx_1_1OptionTemplate__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OutputRequirements.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OutputRequirements.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OutputRequirements.xhtml -> ../html-full/structgmx_1_1OutputRequirements.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/checkpointhandler_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/checkpointhandler_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/checkpointhandler_8h__incl.svg -> ../html-full/checkpointhandler_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_515.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_954.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_515.svg -> ../html-full/inherit_graph_954.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_45_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_59_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_45_dark.png -> ../html-full/form_59_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataPlotModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataPlotModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataPlotModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataPlotModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_19.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_19.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_19.png -> ../html-full/form_19.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StopConditionSignal-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StopConditionSignal-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StopConditionSignal-members.xhtml -> ../html-full/classgmx_1_1StopConditionSignal-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000014.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000017_000014.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000014.xhtml -> ../html-full/dir_000017_000014.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumOption__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumOption__coll__graph.svg -> ../html-full/classgmx_1_1EnumOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/settle_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/settle_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/settle_8h__incl.svg -> ../html-full/settle_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_41_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_50_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_41_dark.png -> ../html-full/form_50_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/splitbard.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/splitbard.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/splitbard.png -> ../html-full/splitbard.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/clfftinitializer_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/clfftinitializer_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/clfftinitializer_8h__incl.svg -> ../html-full/clfftinitializer_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ewald__utils_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/ewald__utils_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ewald__utils_8h__incl.svg -> ../html-full/ewald__utils_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_38_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_40_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_38_dark.png -> ../html-full/form_40_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classAtomRange-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classAtomRange-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classAtomRange-members.xhtml -> ../html-full/classAtomRange-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__cmapdata__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__cmapdata__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__cmapdata__t-members.xhtml -> ../html-full/structgmx__cmapdata__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractAnalysisArrayData-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractAnalysisArrayData-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractAnalysisArrayData-members.xhtml -> ../html-full/classgmx_1_1AbstractAnalysisArrayData-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structIndexGroup-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structIndexGroup-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structIndexGroup-members.xhtml -> ../html-full/structIndexGroup-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TrajectoryAnalysisModuleData-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TrajectoryAnalysisModuleData-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TrajectoryAnalysisModuleData-members.xhtml -> ../html-full/classgmx_1_1TrajectoryAnalysisModuleData-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__group__utilitymodules.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__group__utilitymodules.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__group__utilitymodules.svg -> ../html-full/group__group__utilitymodules.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000033_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000033_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000033_000002.xhtml -> ../html-full/dir_000033_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_438.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_752.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_438.svg -> ../html-full/inherit_graph_752.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_2_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_2_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_2_dark.png -> ../html-full/form_2_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MrcDensityMapHeader-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MrcDensityMapHeader-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MrcDensityMapHeader-members.xhtml -> ../html-full/structgmx_1_1MrcDensityMapHeader-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataWeightedHistogramModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataWeightedHistogramModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataWeightedHistogramModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataWeightedHistogramModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesEnergyOutputToQMMMRequestChecker.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MDModulesEnergyOutputToQMMMRequestChecker.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesEnergyOutputToQMMMRequestChecker.xhtml -> ../html-full/structgmx_1_1MDModulesEnergyOutputToQMMMRequestChecker.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000166_000097.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000166_000097.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000166_000097.xhtml -> ../html-full/dir_000166_000097.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_12_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_12_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_12_dark.png -> ../html-full/form_12_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64General-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64General-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64General-members.xhtml -> ../html-full/classgmx_1_1ThreeFry2x64General-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionFileOptionInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionFileOptionInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionFileOptionInfo-members.xhtml -> ../html-full/classgmx_1_1SelectionFileOptionInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000014_000061.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000014_000061.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000014_000061.xhtml -> ../html-full/dir_000014_000061.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumerationIterator-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumerationIterator-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumerationIterator-members.xhtml -> ../html-full/classgmx_1_1EnumerationIterator-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_47.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_108.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_47.svg -> ../html-full/inherit_graph_108.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_23_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_23_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_23_dark.png -> ../html-full/form_23_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_28.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_30.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_28.png -> ../html-full/form_30.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_func_k.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_func_k.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_func_k.xhtml -> ../html-full/namespacemembers_func_k.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/energyterm_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/energyterm_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/energyterm_8h__incl.svg -> ../html-full/energyterm_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetAtomsUnSupportedFiles__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetAtomsUnSupportedFiles__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetAtomsUnSupportedFiles__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1SetAtomsUnSupportedFiles__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IntegerOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IntegerOption__inherit__graph.svg -> ../html-full/classgmx_1_1IntegerOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/fatalerror_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/fatalerror_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/fatalerror_8h__incl.svg -> ../html-full/fatalerror_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_64.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_155.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_64.svg -> ../html-full/inherit_graph_155.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_405.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_689.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_405.svg -> ../html-full/inherit_graph_689.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Allocator-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Allocator-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Allocator-members.xhtml -> ../html-full/classgmx_1_1Allocator-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classPmeGpuProgram-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classPmeGpuProgram-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classPmeGpuProgram-members.xhtml -> ../html-full/classPmeGpuProgram-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MrcDensityMapOfFloatFromFileReader-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MrcDensityMapOfFloatFromFileReader-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MrcDensityMapOfFloatFromFileReader-members.xhtml -> ../html-full/classgmx_1_1MrcDensityMapOfFloatFromFileReader-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000086_000026.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000086_000026.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000086_000026.xhtml -> ../html-full/dir_000086_000026.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FlagTest-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1FlagTest-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FlagTest-members.xhtml -> ../html-full/classgmx_1_1test_1_1FlagTest-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionFileOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionFileOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionFileOption__inherit__graph.svg -> ../html-full/classgmx_1_1SelectionFileOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000017_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000002.xhtml -> ../html-full/dir_000017_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/normaldistribution_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/normaldistribution_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/normaldistribution_8h__incl.svg -> ../html-full/normaldistribution_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/wholemoleculetransform_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/wholemoleculetransform_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/wholemoleculetransform_8h__incl.svg -> ../html-full/wholemoleculetransform_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_ee8b3903a5b832a547d4c24143fdba12.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_ee8b3903a5b832a547d4c24143fdba12.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_ee8b3903a5b832a547d4c24143fdba12.xhtml -> ../html-full/dir_ee8b3903a5b832a547d4c24143fdba12.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_07de4f1e1243a01a2bf5cedd79c4a54e_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_07de4f1e1243a01a2bf5cedd79c4a54e_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_07de4f1e1243a01a2bf5cedd79c4a54e_dep.svg -> ../html-full/dir_07de4f1e1243a01a2bf5cedd79c4a54e_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__oriresdata.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__oriresdata.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__oriresdata.xhtml -> ../html-full/structt__oriresdata.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RestraintMDModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RestraintMDModule__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RestraintMDModule__inherit__graph.svg -> ../html-full/classgmx_1_1RestraintMDModule__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000034_000170.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000034_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000034_000170.xhtml -> ../html-full/dir_000034_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structAtomsAdjacencyListElement-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structAtomsAdjacencyListElement-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structAtomsAdjacencyListElement-members.xhtml -> ../html-full/structAtomsAdjacencyListElement-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classPdbAtomEntry.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classPdbAtomEntry.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classPdbAtomEntry.xhtml -> ../html-full/classPdbAtomEntry.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_10.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_10.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_10.svg -> ../html-full/msc_inline_mscgraph_10.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_529.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_973.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_529.svg -> ../html-full/inherit_graph_973.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TrajectoryFileOpener-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TrajectoryFileOpener-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TrajectoryFileOpener-members.xhtml -> ../html-full/classgmx_1_1TrajectoryFileOpener-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_115.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_256.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_115.svg -> ../html-full/inherit_graph_256.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_4d2c8473c6e5680e4aca5a3e3e5886dd.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_4d2c8473c6e5680e4aca5a3e3e5886dd.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_4d2c8473c6e5680e4aca5a3e3e5886dd.xhtml -> ../html-full/dir_4d2c8473c6e5680e4aca5a3e3e5886dd.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_487.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_887.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_487.svg -> ../html-full/inherit_graph_887.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MDAtoms-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MDAtoms-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MDAtoms-members.xhtml -> ../html-full/classgmx_1_1MDAtoms-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOutputAdapter-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOutputAdapter-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOutputAdapter-members.xhtml -> ../html-full/classgmx_1_1IOutputAdapter-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c7469e0bc32a5001ddd4092216283533_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_c7469e0bc32a5001ddd4092216283533_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c7469e0bc32a5001ddd4092216283533_dep.svg -> ../html-full/dir_c7469e0bc32a5001ddd4092216283533_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GromppMtsOpts-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1GromppMtsOpts-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GromppMtsOpts-members.xhtml -> ../html-full/structgmx_1_1GromppMtsOpts-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structInteractionList.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structInteractionList.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structInteractionList.xhtml -> ../html-full/structInteractionList.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000070_000169.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000070_000169.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000070_000169.xhtml -> ../html-full/dir_000070_000169.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ICommandLineOptionsModule-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ICommandLineOptionsModule-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ICommandLineOptionsModule-members.xhtml -> ../html-full/classgmx_1_1ICommandLineOptionsModule-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1INNPotModel__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1INNPotModel__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1INNPotModel__inherit__graph.svg -> ../html-full/classgmx_1_1INNPotModel__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringFormatter-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringFormatter-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringFormatter-members.xhtml -> ../html-full/classgmx_1_1StringFormatter-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GaussianSpreadKernelParameters_1_1Shape-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1GaussianSpreadKernelParameters_1_1Shape-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GaussianSpreadKernelParameters_1_1Shape-members.xhtml -> ../html-full/structgmx_1_1GaussianSpreadKernelParameters_1_1Shape-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_6513af17b9abf563e9fdc3036ea9e5e8_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_6513af17b9abf563e9fdc3036ea9e5e8_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_6513af17b9abf563e9fdc3036ea9e5e8_dep.svg -> ../html-full/dir_6513af17b9abf563e9fdc3036ea9e5e8_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CompositeHelpTopic__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CompositeHelpTopic__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CompositeHelpTopic__coll__graph.svg -> ../html-full/classgmx_1_1CompositeHelpTopic__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/orires_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/orires_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/orires_8h__incl.svg -> ../html-full/orires_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_223.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_404.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_223.svg -> ../html-full/inherit_graph_404.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlinetest_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlinetest_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlinetest_8h__incl.svg -> ../html-full/cmdlinetest_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_504.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_934.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_504.svg -> ../html-full/inherit_graph_934.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OutputSelector-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OutputSelector-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OutputSelector-members.xhtml -> ../html-full/classgmx_1_1OutputSelector-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_3f4c858b8c7ac8f08dec80d5ddc3a1e2.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_3f4c858b8c7ac8f08dec80d5ddc3a1e2.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_3f4c858b8c7ac8f08dec80d5ddc3a1e2.xhtml -> ../html-full/dir_3f4c858b8c7ac8f08dec80d5ddc3a1e2.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/coolstuff_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/coolstuff_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/coolstuff_8h__incl.svg -> ../html-full/coolstuff_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IMdpOptionProvider-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IMdpOptionProvider-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IMdpOptionProvider-members.xhtml -> ../html-full/classgmx_1_1IMdpOptionProvider-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LoggerBuilder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LoggerBuilder-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LoggerBuilder-members.xhtml -> ../html-full/classgmx_1_1LoggerBuilder-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Machine-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HardwareTopology_1_1Machine-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Machine-members.xhtml -> ../html-full/structgmx_1_1HardwareTopology_1_1Machine-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64__inherit__graph.svg -> ../html-full/classgmx_1_1ThreeFry2x64__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MultiDimArray.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MultiDimArray.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MultiDimArray.xhtml -> ../html-full/classgmx_1_1MultiDimArray.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CheckpointError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CheckpointError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CheckpointError-members.xhtml -> ../html-full/classgmx_1_1CheckpointError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_426.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_740.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_426.svg -> ../html-full/inherit_graph_740.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_45.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_106.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_45.svg -> ../html-full/inherit_graph_106.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/range_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/range_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/range_8h__incl.svg -> ../html-full/range_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionTemplate-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionTemplate-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionTemplate-members.xhtml -> ../html-full/classgmx_1_1OptionTemplate-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nbsearch_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nbsearch_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nbsearch_8h__incl.svg -> ../html-full/nbsearch_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1APIError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1APIError__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1APIError__inherit__graph.svg -> ../html-full/classgmx_1_1APIError__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_991d69cdcf3b0071ea60d8f00677bf1a_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_991d69cdcf3b0071ea60d8f00677bf1a_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_991d69cdcf3b0071ea60d8f00677bf1a_dep.svg -> ../html-full/dir_991d69cdcf3b0071ea60d8f00677bf1a_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_3_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_3_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_3_dark.png -> ../html-full/form_3_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_7e013631519469366ffd6bf609372539_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_7e013631519469366ffd6bf609372539_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_7e013631519469366ffd6bf609372539_dep.svg -> ../html-full/dir_7e013631519469366ffd6bf609372539_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/swapcoords_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/swapcoords_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/swapcoords_8h__incl.svg -> ../html-full/swapcoords_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classInteractionDefinitions-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classInteractionDefinitions-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classInteractionDefinitions-members.xhtml -> ../html-full/classInteractionDefinitions-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceBuffersView-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceBuffersView-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceBuffersView-members.xhtml -> ../html-full/classgmx_1_1ForceBuffersView-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_12.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_12.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_12.svg -> ../html-full/msc_inline_mscgraph_12.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000021_000073.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000021_000073.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000021_000073.xhtml -> ../html-full/dir_000021_000073.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/functions.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/functions__.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/functions.xhtml -> ../html-full/functions__.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_555.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1035.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_555.svg -> ../html-full/inherit_graph_1035.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_394.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_661.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_394.svg -> ../html-full/inherit_graph_661.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Device.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HardwareTopology_1_1Device.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Device.xhtml -> ../html-full/structgmx_1_1HardwareTopology_1_1Device.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisData__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisData__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisData__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisData__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__pargs-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__pargs-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__pargs-members.xhtml -> ../html-full/structt__pargs-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__nodecomm__t.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__nodecomm__t.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__nodecomm__t.xhtml -> ../html-full/structgmx__nodecomm__t.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/simulationsignal_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/simulationsignal_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/simulationsignal_8h__incl.svg -> ../html-full/simulationsignal_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_553.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1033.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_553.svg -> ../html-full/inherit_graph_1033.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1BoolType-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1BoolType-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1BoolType-members.xhtml -> ../html-full/structgmx_1_1BoolType-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionSection__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionSection__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionSection__coll__graph.svg -> ../html-full/classgmx_1_1OptionSection__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/bench__setup_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/bench__setup_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/bench__setup_8h__incl.svg -> ../html-full/bench__setup_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_136.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_290.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_136.svg -> ../html-full/inherit_graph_290.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreePath-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1KeyValueTreePath-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreePath-members.xhtml -> ../html-full/classgmx_1_1KeyValueTreePath-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_561.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1047.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_561.svg -> ../html-full/inherit_graph_1047.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/hip__sycl__kernel__utils_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/hip__sycl__kernel__utils_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/hip__sycl__kernel__utils_8h__incl.svg -> ../html-full/hip__sycl__kernel__utils_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structAtomsAdjacencyListElement.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structAtomsAdjacencyListElement.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structAtomsAdjacencyListElement.xhtml -> ../html-full/structAtomsAdjacencyListElement.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_e1ed358ca35c2ff10e9db40fa7a56556_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_e1ed358ca35c2ff10e9db40fa7a56556_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_e1ed358ca35c2ff10e9db40fa7a56556_dep.svg -> ../html-full/dir_e1ed358ca35c2ff10e9db40fa7a56556_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dot_inline_dotgraph_2.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dot_inline_dotgraph_2.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dot_inline_dotgraph_2.svg -> ../html-full/dot_inline_dotgraph_2.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionBehavior__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionBehavior__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionBehavior__coll__graph.svg -> ../html-full/classgmx_1_1SelectionOptionBehavior__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_131.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_283.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_131.svg -> ../html-full/inherit_graph_283.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1PotSwitch_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1PotSwitch_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1PotSwitch_01_4-members.xhtml -> ../html-full/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1PotSwitch_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_138.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_292.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_138.svg -> ../html-full/inherit_graph_292.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_101.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_233.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_101.svg -> ../html-full/inherit_graph_233.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_532bf28f355a758c5974bf4170215a92_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_532bf28f355a758c5974bf4170215a92_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_532bf28f355a758c5974bf4170215a92_dep.svg -> ../html-full/dir_532bf28f355a758c5974bf4170215a92_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_518.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_958.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_518.svg -> ../html-full/inherit_graph_958.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/behaviorcollection_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/behaviorcollection_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/behaviorcollection_8h__incl.svg -> ../html-full/behaviorcollection_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nav_hd.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nav_hd.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nav_hd.png -> ../html-full/nav_hd.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PmeForceSenderGpu-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PmeForceSenderGpu-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PmeForceSenderGpu-members.xhtml -> ../html-full/classgmx_1_1PmeForceSenderGpu-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_495.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_908.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_495.svg -> ../html-full/inherit_graph_908.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/testasserts_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/testasserts_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/testasserts_8h__incl.svg -> ../html-full/testasserts_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_830dfad27752fb63c14945fb48d9c41a_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_830dfad27752fb63c14945fb48d9c41a_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_830dfad27752fb63c14945fb48d9c41a_dep.svg -> ../html-full/dir_830dfad27752fb63c14945fb48d9c41a_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CpuInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CpuInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CpuInfo-members.xhtml -> ../html-full/classgmx_1_1CpuInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ObservablesReducer-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ObservablesReducer-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ObservablesReducer-members.xhtml -> ../html-full/classgmx_1_1ObservablesReducer-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/allocator_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/allocator_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/allocator_8h__incl.svg -> ../html-full/allocator_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/manager_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/manager_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/manager_8h__incl.svg -> ../html-full/manager_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/optionsection_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/optionsection_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/optionsection_8h__incl.svg -> ../html-full/optionsection_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__pargs.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__pargs.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__pargs.xhtml -> ../html-full/structt__pargs.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_35.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_37.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_35.png -> ../html-full/form_37.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__nblist_1_1JEntry-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__nblist_1_1JEntry-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__nblist_1_1JEntry-members.xhtml -> ../html-full/structt__nblist_1_1JEntry-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/usergpuids_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/usergpuids_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/usergpuids_8h__incl.svg -> ../html-full/usergpuids_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_15.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_15.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_15.svg -> ../html-full/msc_inline_mscgraph_15.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_32474fd9548d0f2ad92adb149653ad10_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_32474fd9548d0f2ad92adb149653ad10_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_32474fd9548d0f2ad92adb149653ad10_dep.svg -> ../html-full/dir_32474fd9548d0f2ad92adb149653ad10_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuhaloexchange_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpuhaloexchange_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuhaloexchange_8h__incl.svg -> ../html-full/gpuhaloexchange_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RangeError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RangeError-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RangeError-members.xhtml -> ../html-full/classgmx_1_1RangeError-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_114.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_253.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_114.svg -> ../html-full/inherit_graph_253.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__interaction__function.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__interaction__function.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__interaction__function.xhtml -> ../html-full/structt__interaction__function.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/datafilefinder_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/datafilefinder_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/datafilefinder_8h__incl.svg -> ../html-full/datafilefinder_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/multidimarray_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/multidimarray_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/multidimarray_8h__incl.svg -> ../html-full/multidimarray_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_593.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1115.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_593.svg -> ../html-full/inherit_graph_1115.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classIListIterator.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classIListIterator.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classIListIterator.xhtml -> ../html-full/classIListIterator.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextInputStream__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextInputStream__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextInputStream__inherit__graph.svg -> ../html-full/classgmx_1_1TextInputStream__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pleasecite_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pleasecite_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pleasecite_8h__incl.svg -> ../html-full/pleasecite_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000066_000083.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000066_000083.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000066_000083.xhtml -> ../html-full/dir_000066_000083.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyGroupsPerCluster-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyGroupsPerCluster-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyGroupsPerCluster-members.xhtml -> ../html-full/classgmx_1_1EnergyGroupsPerCluster-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MtsLevel-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MtsLevel-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MtsLevel-members.xhtml -> ../html-full/structgmx_1_1MtsLevel-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_521.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_961.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_521.svg -> ../html-full/inherit_graph_961.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CommandLineHelpContext-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CommandLineHelpContext-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CommandLineHelpContext-members.xhtml -> ../html-full/classgmx_1_1CommandLineHelpContext-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationSignal-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationSignal-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationSignal-members.xhtml -> ../html-full/classgmx_1_1SimulationSignal-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setbox_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/setbox_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setbox_8h__incl.svg -> ../html-full/setbox_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/histogram_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/histogram_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/histogram_8h__incl.svg -> ../html-full/histogram_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tab_a.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tab_a.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tab_a.png -> ../html-full/tab_a.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_321.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_550.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_321.svg -> ../html-full/inherit_graph_550.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_545.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1018.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_545.svg -> ../html-full/inherit_graph_1018.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetVelocities-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetVelocities-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetVelocities-members.xhtml -> ../html-full/classgmx_1_1SetVelocities-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LoggerOwner-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LoggerOwner-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LoggerOwner-members.xhtml -> ../html-full/classgmx_1_1LoggerOwner-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pull__params_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pull__params_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pull__params_8h__incl.svg -> ../html-full/pull__params_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1layout__right.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1layout__right.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1layout__right.xhtml -> ../html-full/classgmx_1_1layout__right.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_25.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_25.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_25.png -> ../html-full/form_25.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetPrecisionSupportedFiles__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetPrecisionSupportedFiles__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetPrecisionSupportedFiles__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1SetPrecisionSupportedFiles__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Profiling-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Profiling-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Profiling-members.xhtml -> ../html-full/classgmx_1_1Profiling-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_94.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_224.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_94.svg -> ../html-full/inherit_graph_224.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TimeUnitManager-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitManager-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TimeUnitManager-members.xhtml -> ../html-full/classgmx_1_1TimeUnitManager-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IEnergyAnalysis-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IEnergyAnalysis-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IEnergyAnalysis-members.xhtml -> ../html-full/classgmx_1_1IEnergyAnalysis-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuregiontimer__sycl_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpuregiontimer__sycl_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuregiontimer__sycl_8h__incl.svg -> ../html-full/gpuregiontimer__sycl_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuregiontimer__hip_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpuregiontimer__hip_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuregiontimer__hip_8h.xhtml -> ../html-full/gpuregiontimer__hip_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ihelptopic_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/ihelptopic_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ihelptopic_8h__incl.svg -> ../html-full/ihelptopic_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structObservablesHistory.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structObservablesHistory.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structObservablesHistory.xhtml -> ../html-full/structObservablesHistory.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/optionmanagercontainer_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/optionmanagercontainer_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/optionmanagercontainer_8h__incl.svg -> ../html-full/optionmanagercontainer_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_18.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_18.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_18.png -> ../html-full/form_18.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractAverageHistogram-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractAverageHistogram-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractAverageHistogram-members.xhtml -> ../html-full/classgmx_1_1AbstractAverageHistogram-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1HelpManager-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1HelpManager-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1HelpManager-members.xhtml -> ../html-full/classgmx_1_1HelpManager-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionValueConverterSimple-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionValueConverterSimple-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionValueConverterSimple-members.xhtml -> ../html-full/classgmx_1_1OptionValueConverterSimple-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__kernel_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__kernel_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__kernel_01_4-members.xhtml -> ../html-full/structgmx_1_1OpenClTraits_3_01cl__kernel_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOptionManager-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOptionManager-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOptionManager-members.xhtml -> ../html-full/classgmx_1_1IOptionManager-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classSimulationParticle-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classSimulationParticle-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classSimulationParticle-members.xhtml -> ../html-full/classSimulationParticle-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/long__range__correction_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/long__range__correction_8h.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/long__range__correction_8h.xhtml -> ../html-full/long__range__correction_8h.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_586.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1103.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_586.svg -> ../html-full/inherit_graph_1103.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_37.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_84.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_37.svg -> ../html-full/inherit_graph_84.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_508.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_940.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_508.svg -> ../html-full/inherit_graph_940.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_261.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_462.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_261.svg -> ../html-full/inherit_graph_462.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_388.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_651.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_388.svg -> ../html-full/inherit_graph_651.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MdRunInputFilename.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MdRunInputFilename.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MdRunInputFilename.xhtml -> ../html-full/structgmx_1_1MdRunInputFilename.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StandardInputStream-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StandardInputStream-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StandardInputStream-members.xhtml -> ../html-full/classgmx_1_1StandardInputStream-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000023_000010.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000023_000010.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000023_000010.xhtml -> ../html-full/dir_000023_000010.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpp__bond__atomtype_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpp__bond__atomtype_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpp__bond__atomtype_8h__incl.svg -> ../html-full/gpp__bond__atomtype_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/locality_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/locality_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/locality_8h__incl.svg -> ../html-full/locality_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MDModules-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MDModules-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MDModules-members.xhtml -> ../html-full/classgmx_1_1MDModules-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_simd.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/page_simd.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_simd.xhtml -> ../html-full/page_simd.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetPrecisionSupportedFiles__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetPrecisionSupportedFiles__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetPrecisionSupportedFiles__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1SetPrecisionSupportedFiles__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1HelpLinks-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1HelpLinks-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1HelpLinks-members.xhtml -> ../html-full/classgmx_1_1HelpLinks-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_785d6d0c2c6073a66ffd258f1b901773_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_785d6d0c2c6073a66ffd258f1b901773_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_785d6d0c2c6073a66ffd258f1b901773_dep.svg -> ../html-full/dir_785d6d0c2c6073a66ffd258f1b901773_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_454.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_770.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_454.svg -> ../html-full/inherit_graph_770.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyAccumulator_3_01true_00_01true_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyAccumulator_3_01true_00_01true_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyAccumulator_3_01true_00_01true_01_4-members.xhtml -> ../html-full/classgmx_1_1EnergyAccumulator_3_01true_00_01true_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_204.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_368.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_204.svg -> ../html-full/inherit_graph_368.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_539.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_997.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_539.svg -> ../html-full/inherit_graph_997.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/unionfind_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/unionfind_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/unionfind_8h__incl.svg -> ../html-full/unionfind_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1StaticLog2_3_011_01_4.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1StaticLog2_3_011_01_4.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1StaticLog2_3_011_01_4.xhtml -> ../html-full/structgmx_1_1StaticLog2_3_011_01_4.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_39.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_48.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_39.png -> ../html-full/form_48.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_40.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_49.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_40.png -> ../html-full/form_49.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/awh__params_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/awh__params_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/awh__params_8h__incl.svg -> ../html-full/awh__params_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1FileNameOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_228.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_423.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_228.svg -> ../html-full/inherit_graph_423.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumerationWrapper-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumerationWrapper-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumerationWrapper-members.xhtml -> ../html-full/classgmx_1_1EnumerationWrapper-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_144.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_301.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_144.svg -> ../html-full/inherit_graph_301.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_37_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_39_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_37_dark.png -> ../html-full/form_39_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_31.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_33.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_31.png -> ../html-full/form_33.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__energyanalysis.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__energyanalysis.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__energyanalysis.svg -> ../html-full/group__module__energyanalysis.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_210.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_376.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_210.svg -> ../html-full/inherit_graph_376.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_268.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_482.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_268.svg -> ../html-full/inherit_graph_482.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_531.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_976.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_531.svg -> ../html-full/inherit_graph_976.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000083.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000025_000083.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000083.xhtml -> ../html-full/dir_000025_000083.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimdFInt32Tag.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SimdFInt32Tag.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimdFInt32Tag.xhtml -> ../html-full/structgmx_1_1SimdFInt32Tag.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__oriresdata-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__oriresdata-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__oriresdata-members.xhtml -> ../html-full/structt__oriresdata-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_38.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_40.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_38.png -> ../html-full/form_40.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1EdrOutputFilename.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1EdrOutputFilename.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1EdrOutputFilename.xhtml -> ../html-full/structgmx_1_1EdrOutputFilename.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_350.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_599.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_350.svg -> ../html-full/inherit_graph_599.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_26_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_26_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_26_dark.png -> ../html-full/form_26_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOption__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOption__coll__graph.svg -> ../html-full/classgmx_1_1SelectionOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/idef_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/idef_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/idef_8h__incl.svg -> ../html-full/idef_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/builder_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/builder_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/builder_8h__incl.svg -> ../html-full/builder_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/localtopologychecker_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/localtopologychecker_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/localtopologychecker_8h__incl.svg -> ../html-full/localtopologychecker_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__random.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__random.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__random.svg -> ../html-full/group__module__random.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_27e3cf47a1c055c3b64f6b8548cd4795_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_27e3cf47a1c055c3b64f6b8548cd4795_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_27e3cf47a1c055c3b64f6b8548cd4795_dep.svg -> ../html-full/dir_27e3cf47a1c055c3b64f6b8548cd4795_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Update-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Update-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Update-members.xhtml -> ../html-full/classgmx_1_1Update-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FlagTest__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1FlagTest__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FlagTest__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1FlagTest__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_562.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1048.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_562.svg -> ../html-full/inherit_graph_1048.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_3f4c858b8c7ac8f08dec80d5ddc3a1e2_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_3f4c858b8c7ac8f08dec80d5ddc3a1e2_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_3f4c858b8c7ac8f08dec80d5ddc3a1e2_dep.svg -> ../html-full/dir_3f4c858b8c7ac8f08dec80d5ddc3a1e2_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000023_000065.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000023_000065.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000023_000065.xhtml -> ../html-full/dir_000023_000065.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__xpmelmt-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__xpmelmt-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__xpmelmt-members.xhtml -> ../html-full/structt__xpmelmt-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_134.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_288.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_134.svg -> ../html-full/inherit_graph_288.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__management__sycl__intel__device__ids_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/device__management__sycl__intel__device__ids_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__management__sycl__intel__device__ids_8h__incl.svg -> ../html-full/device__management__sycl__intel__device__ids_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_307.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_534.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_307.svg -> ../html-full/inherit_graph_534.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__context_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__context_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__context_01_4-members.xhtml -> ../html-full/structgmx_1_1OpenClTraits_3_01cl__context_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1WholeMoleculeTransform.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1WholeMoleculeTransform.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1WholeMoleculeTransform.xhtml -> ../html-full/classgmx_1_1WholeMoleculeTransform.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_722cc9c213a4257cb0b17841f3a71d25_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_722cc9c213a4257cb0b17841f3a71d25_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_722cc9c213a4257cb0b17841f3a71d25_dep.svg -> ../html-full/dir_722cc9c213a4257cb0b17841f3a71d25_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_503.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_926.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_503.svg -> ../html-full/inherit_graph_926.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpu__timing_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpu__timing_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpu__timing_8h__incl.svg -> ../html-full/gpu__timing_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000068_000063.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000068_000063.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000068_000063.xhtml -> ../html-full/dir_000068_000063.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1extents.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1extents.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1extents.xhtml -> ../html-full/classgmx_1_1extents.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/bc_s.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/bc_s.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/bc_s.png -> ../html-full/bc_s.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setvelocities_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/setvelocities_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setvelocities_8h__incl.svg -> ../html-full/setvelocities_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classInteractionDefinitions__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classInteractionDefinitions__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classInteractionDefinitions__coll__graph.svg -> ../html-full/classInteractionDefinitions__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/reversetopology_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/reversetopology_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/reversetopology_8h__incl.svg -> ../html-full/reversetopology_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/functions_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/functions_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/functions_8h__incl.svg -> ../html-full/functions_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__excl__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__excl__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__excl__t-members.xhtml -> ../html-full/structgmx_1_1nbnxn__excl__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EqualCaseInsensitive-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EqualCaseInsensitive-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EqualCaseInsensitive-members.xhtml -> ../html-full/classgmx_1_1EqualCaseInsensitive-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdFInt32-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimdFInt32-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdFInt32-members.xhtml -> ../html-full/classgmx_1_1SimdFInt32-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000060_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000060_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000060_000002.xhtml -> ../html-full/dir_000060_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_346.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_595.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_346.svg -> ../html-full/inherit_graph_595.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/shake_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/shake_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/shake_8h__incl.svg -> ../html-full/shake_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classGpuRegionTimerWrapper-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classGpuRegionTimerWrapper-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classGpuRegionTimerWrapper-members.xhtml -> ../html-full/classGpuRegionTimerWrapper-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetTimeStep-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetTimeStep-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetTimeStep-members.xhtml -> ../html-full/classgmx_1_1SetTimeStep-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_169.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_327.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_169.svg -> ../html-full/inherit_graph_327.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_43_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_52_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_43_dark.png -> ../html-full/form_52_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetVelocitySupportedFiles__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetVelocitySupportedFiles__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetVelocitySupportedFiles__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1SetVelocitySupportedFiles__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeUniformArrayBuilder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1KeyValueTreeUniformArrayBuilder-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeUniformArrayBuilder-members.xhtml -> ../html-full/classgmx_1_1KeyValueTreeUniformArrayBuilder-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_573.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1080.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_573.svg -> ../html-full/inherit_graph_1080.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_47.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_61.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_47.png -> ../html-full/form_61.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/doxygen.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/doxygen.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/doxygen.svg -> ../html-full/doxygen.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1CoordinatesAndBoxPreprocessed__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1CoordinatesAndBoxPreprocessed__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1CoordinatesAndBoxPreprocessed__coll__graph.svg -> ../html-full/structgmx_1_1CoordinatesAndBoxPreprocessed__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_42_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_51_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_42_dark.png -> ../html-full/form_51_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_336.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_571.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_336.svg -> ../html-full/inherit_graph_571.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/strdb_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/strdb_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/strdb_8h__incl.svg -> ../html-full/strdb_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_592.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1114.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_592.svg -> ../html-full/inherit_graph_1114.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1detail_1_1FormatterVariant_3_01Enum_00_01typename_01std_1_1enable__if__t_3_3d58593a3fd598cc22f8788b7ddedf2e.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1test_1_1detail_1_1FormatterVariant_3_01Enum_00_01typename_01std_1_1enable__if__t_3_3d58593a3fd598cc22f8788b7ddedf2e.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1detail_1_1FormatterVariant_3_01Enum_00_01typename_01std_1_1enable__if__t_3_3d58593a3fd598cc22f8788b7ddedf2e.xhtml -> ../html-full/structgmx_1_1test_1_1detail_1_1FormatterVariant_3_01Enum_00_01typename_01std_1_1enable__if__t_3_3d58593a3fd598cc22f8788b7ddedf2e.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_318.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_547.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_318.svg -> ../html-full/inherit_graph_547.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisNeighborhoodPair-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisNeighborhoodPair-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisNeighborhoodPair-members.xhtml -> ../html-full/classgmx_1_1AnalysisNeighborhoodPair-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringOptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOptionInfo__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringOptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1StringOptionInfo__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_215.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_384.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_215.svg -> ../html-full/inherit_graph_384.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UpdateGroups-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UpdateGroups-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UpdateGroups-members.xhtml -> ../html-full/classgmx_1_1UpdateGroups-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/functions_func_y.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/functions_func_y.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/functions_func_y.xhtml -> ../html-full/functions_func_y.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__event_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/device__event_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__event_8h__incl.svg -> ../html-full/device__event_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/stringtoenumvalueconverter_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/stringtoenumvalueconverter_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/stringtoenumvalueconverter_8h__incl.svg -> ../html-full/stringtoenumvalueconverter_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ITextBlockMatcherSettings__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ITextBlockMatcherSettings__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ITextBlockMatcherSettings__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1ITextBlockMatcherSettings__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceOutputs-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceOutputs-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceOutputs-members.xhtml -> ../html-full/classgmx_1_1ForceOutputs-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64General__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64General__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64General__inherit__graph.svg -> ../html-full/classgmx_1_1ThreeFry2x64General__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/testmatchers_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/testmatchers_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/testmatchers_8h__incl.svg -> ../html-full/testmatchers_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structDeviceInformation-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structDeviceInformation-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structDeviceInformation-members.xhtml -> ../html-full/structDeviceInformation-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structWaterMolecule.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structWaterMolecule.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structWaterMolecule.xhtml -> ../html-full/structWaterMolecule.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/impl__reference__simd4__float_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/impl__reference__simd4__float_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/impl__reference__simd4__float_8h__incl.svg -> ../html-full/impl__reference__simd4__float_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1PrefixFormatter.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1test_1_1PrefixFormatter.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1PrefixFormatter.xhtml -> ../html-full/structgmx_1_1test_1_1PrefixFormatter.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MessageStringContext.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MessageStringContext.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MessageStringContext.xhtml -> ../html-full/classgmx_1_1MessageStringContext.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000051_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000051_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000051_000002.xhtml -> ../html-full/dir_000051_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ClHandle.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ClHandle.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ClHandle.xhtml -> ../html-full/classgmx_1_1ClHandle.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000009_000170.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000009_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000009_000170.xhtml -> ../html-full/dir_000009_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structBondedInteractionList-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structBondedInteractionList-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structBondedInteractionList-members.xhtml -> ../html-full/structBondedInteractionList-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_486.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_883.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_486.svg -> ../html-full/inherit_graph_883.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionSectionHandle__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionSectionHandle__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionSectionHandle__coll__graph.svg -> ../html-full/classgmx_1_1OptionSectionHandle__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_35.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_82.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_35.svg -> ../html-full/inherit_graph_82.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classStringTable-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classStringTable-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classStringTable-members.xhtml -> ../html-full/classStringTable-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__context_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/device__context_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__context_8h__incl.svg -> ../html-full/device__context_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_7.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_7.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_7.svg -> ../html-full/msc_inline_mscgraph_7.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000014.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000025_000014.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000014.xhtml -> ../html-full/dir_000025_000014.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/densityfittingforce_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/densityfittingforce_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/densityfittingforce_8h__incl.svg -> ../html-full/densityfittingforce_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_7f62cfb443030700e40f19f5b91687f8_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_7f62cfb443030700e40f19f5b91687f8_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_7f62cfb443030700e40f19f5b91687f8_dep.svg -> ../html-full/dir_7f62cfb443030700e40f19f5b91687f8_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisHistogramSettingsInitializer-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisHistogramSettingsInitializer-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisHistogramSettingsInitializer-members.xhtml -> ../html-full/classgmx_1_1AnalysisHistogramSettingsInitializer-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StepWorkload-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StepWorkload-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StepWorkload-members.xhtml -> ../html-full/classgmx_1_1StepWorkload-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TabulatedNormalDistribution.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TabulatedNormalDistribution.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TabulatedNormalDistribution.xhtml -> ../html-full/classgmx_1_1TabulatedNormalDistribution.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdFIBool.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimdFIBool.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdFIBool.xhtml -> ../html-full/classgmx_1_1SimdFIBool.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/api_2legacy_2include_2gromacs_2options_2options_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/api_2legacy_2include_2gromacs_2options_2options_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/api_2legacy_2include_2gromacs_2options_2options_8h__incl.svg -> ../html-full/api_2legacy_2include_2gromacs_2options_2options_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_253.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_455.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_253.svg -> ../html-full/inherit_graph_455.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_1.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_1.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_1.png -> ../html-full/form_1.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/filematchers_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/filematchers_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/filematchers_8h__incl.svg -> ../html-full/filematchers_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__mapping-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__mapping-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__mapping-members.xhtml -> ../html-full/structt__mapping-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000162.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000025_000162.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000162.xhtml -> ../html-full/dir_000025_000162.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__command__queue_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__command__queue_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__command__queue_01_4-members.xhtml -> ../html-full/structgmx_1_1OpenClTraits_3_01cl__command__queue_01_4-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdFloat-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimdFloat-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdFloat-members.xhtml -> ../html-full/classgmx_1_1SimdFloat-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_470.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_856.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_470.svg -> ../html-full/inherit_graph_856.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_18.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_18.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_18.svg -> ../html-full/msc_inline_mscgraph_18.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_478.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_866.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_478.svg -> ../html-full/inherit_graph_866.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_597.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1127.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_597.svg -> ../html-full/inherit_graph_1127.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme__pp__comm__gpu_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pme__pp__comm__gpu_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme__pp__comm__gpu_8h__incl.svg -> ../html-full/pme__pp__comm__gpu_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_63.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_153.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_63.svg -> ../html-full/inherit_graph_153.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_11_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_11_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_11_dark.png -> ../html-full/form_11_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/textwriter_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/textwriter_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/textwriter_8h__incl.svg -> ../html-full/textwriter_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_541.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1002.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_541.svg -> ../html-full/inherit_graph_1002.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1HashedMap-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1HashedMap-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1HashedMap-members.xhtml -> ../html-full/classgmx_1_1HashedMap-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cpuinfo_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cpuinfo_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cpuinfo_8h__incl.svg -> ../html-full/cpuinfo_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/resethandler_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/resethandler_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/resethandler_8h__incl.svg -> ../html-full/resethandler_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000090_000063.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000090_000063.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000090_000063.xhtml -> ../html-full/dir_000090_000063.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LegacyInput.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LegacyInput.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LegacyInput.xhtml -> ../html-full/classgmx_1_1LegacyInput.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_467.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_786.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_467.svg -> ../html-full/inherit_graph_786.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_456.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_772.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_456.svg -> ../html-full/inherit_graph_772.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000065_000069.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000065_000069.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000065_000069.xhtml -> ../html-full/dir_000065_000069.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_9706143f1a9672f55fea9dcef926a9b9_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_9706143f1a9672f55fea9dcef926a9b9_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_9706143f1a9672f55fea9dcef926a9b9_dep.svg -> ../html-full/dir_9706143f1a9672f55fea9dcef926a9b9_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_fa3d41089d179a9faa2d238e52127bdd_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_fa3d41089d179a9faa2d238e52127bdd_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_fa3d41089d179a9faa2d238e52127bdd_dep.svg -> ../html-full/dir_fa3d41089d179a9faa2d238e52127bdd_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_566.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1057.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_566.svg -> ../html-full/inherit_graph_1057.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1basic__mdspan.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1basic__mdspan.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1basic__mdspan.xhtml -> ../html-full/classgmx_1_1basic__mdspan.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Int64Option-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64Option-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Int64Option-members.xhtml -> ../html-full/classgmx_1_1Int64Option-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/textstream_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/textstream_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/textstream_8h__incl.svg -> ../html-full/textstream_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000034_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000034_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000034_000002.xhtml -> ../html-full/dir_000034_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/folderopend.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/folderopend.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/folderopend.svg -> ../html-full/folderopend.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FloatingPointTolerance-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1FloatingPointTolerance-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FloatingPointTolerance-members.xhtml -> ../html-full/classgmx_1_1test_1_1FloatingPointTolerance-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/domdec__zones_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/domdec__zones_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/domdec__zones_8h__incl.svg -> ../html-full/domdec__zones_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_351.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_600.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_351.svg -> ../html-full/inherit_graph_600.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_320.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_549.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_320.svg -> ../html-full/inherit_graph_549.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dot_inline_dotgraph_5.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dot_inline_dotgraph_5.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dot_inline_dotgraph_5.svg -> ../html-full/dot_inline_dotgraph_5.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlinerunner_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlinerunner_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlinerunner_8h__incl.svg -> ../html-full/cmdlinerunner_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumOption__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumOption__inherit__graph.svg -> ../html-full/classgmx_1_1EnumOption__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__molblock__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__molblock__t-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__molblock__t-members.xhtml -> ../html-full/structgmx__molblock__t-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataPointSetRef-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataPointSetRef-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataPointSetRef-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataPointSetRef-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/disre_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/disre_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/disre_8h__incl.svg -> ../html-full/disre_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_3.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_3.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_3.png -> ../html-full/form_3.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_554.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1034.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_554.svg -> ../html-full/inherit_graph_1034.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classDDBalanceRegionHandler.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classDDBalanceRegionHandler.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classDDBalanceRegionHandler.xhtml -> ../html-full/classDDBalanceRegionHandler.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_459.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_775.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_459.svg -> ../html-full/inherit_graph_775.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdDIBool-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimdDIBool-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdDIBool-members.xhtml -> ../html-full/classgmx_1_1SimdDIBool-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_e3005fccce81b430ecaf4f4ae7f955ec_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_e3005fccce81b430ecaf4f4ae7f955ec_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_e3005fccce81b430ecaf4f4ae7f955ec_dep.svg -> ../html-full/dir_e3005fccce81b430ecaf4f4ae7f955ec_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_65.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_156.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_65.svg -> ../html-full/inherit_graph_156.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_56.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_146.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_56.svg -> ../html-full/inherit_graph_146.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AnalysisDataTestInputFrame-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1AnalysisDataTestInputFrame-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AnalysisDataTestInputFrame-members.xhtml -> ../html-full/classgmx_1_1test_1_1AnalysisDataTestInputFrame-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__localtop__t__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__localtop__t__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__localtop__t__coll__graph.svg -> ../html-full/structgmx__localtop__t__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_a5cdafd7241d2493bf10eba16c24df27_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_a5cdafd7241d2493bf10eba16c24df27_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_a5cdafd7241d2493bf10eba16c24df27_dep.svg -> ../html-full/dir_a5cdafd7241d2493bf10eba16c24df27_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_251.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_453.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_251.svg -> ../html-full/inherit_graph_453.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__cj__packed__t__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__cj__packed__t__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__cj__packed__t__coll__graph.svg -> ../html-full/structgmx_1_1nbnxn__cj__packed__t__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_4d2c8473c6e5680e4aca5a3e3e5886dd_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_4d2c8473c6e5680e4aca5a3e3e5886dd_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_4d2c8473c6e5680e4aca5a3e3e5886dd_dep.svg -> ../html-full/dir_4d2c8473c6e5680e4aca5a3e3e5886dd_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RepeatingOptionSectionHandle__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSectionHandle__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RepeatingOptionSectionHandle__coll__graph.svg -> ../html-full/classgmx_1_1RepeatingOptionSectionHandle__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_269.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_483.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_269.svg -> ../html-full/inherit_graph_483.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1H5md.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1H5md.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1H5md.xhtml -> ../html-full/classgmx_1_1H5md.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_576.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1088.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_576.svg -> ../html-full/inherit_graph_1088.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_14.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_14.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_14.png -> ../html-full/form_14.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DomainLifetimeWorkload-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DomainLifetimeWorkload-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DomainLifetimeWorkload-members.xhtml -> ../html-full/classgmx_1_1DomainLifetimeWorkload-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RepeatingOptionSectionHandle-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSectionHandle-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RepeatingOptionSectionHandle-members.xhtml -> ../html-full/classgmx_1_1RepeatingOptionSectionHandle-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_34dd9222320d41e3c3d43a608989ea3b_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_34dd9222320d41e3c3d43a608989ea3b_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_34dd9222320d41e3c3d43a608989ea3b_dep.svg -> ../html-full/dir_34dd9222320d41e3c3d43a608989ea3b_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_7_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_7_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_7_dark.png -> ../html-full/form_7_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IProgramContext-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IProgramContext-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IProgramContext-members.xhtml -> ../html-full/classgmx_1_1IProgramContext-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculePatchDatabase-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structMoleculePatchDatabase-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculePatchDatabase-members.xhtml -> ../html-full/structMoleculePatchDatabase-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_498.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_918.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_498.svg -> ../html-full/inherit_graph_918.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ModularSimulatorError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ModularSimulatorError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ModularSimulatorError__coll__graph.svg -> ../html-full/classgmx_1_1ModularSimulatorError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_6dbdbb1d21ecddcc048cc00cefbd3a78.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_6dbdbb1d21ecddcc048cc00cefbd3a78.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_6dbdbb1d21ecddcc048cc00cefbd3a78.xhtml -> ../html-full/dir_6dbdbb1d21ecddcc048cc00cefbd3a78.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1EnergyNameUnit.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1EnergyNameUnit.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1EnergyNameUnit.xhtml -> ../html-full/structgmx_1_1EnergyNameUnit.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RestraintManager-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RestraintManager-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RestraintManager-members.xhtml -> ../html-full/classgmx_1_1RestraintManager-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_129.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_279.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_129.svg -> ../html-full/inherit_graph_279.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisNeighborhoodSearch-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisNeighborhoodSearch-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisNeighborhoodSearch-members.xhtml -> ../html-full/classgmx_1_1AnalysisNeighborhoodSearch-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_436.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_750.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_436.svg -> ../html-full/inherit_graph_750.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_603.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1140.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_603.svg -> ../html-full/inherit_graph_1140.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_359d2bec989c9a8deeeb9aee335c1c76_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_359d2bec989c9a8deeeb9aee335c1c76_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_359d2bec989c9a8deeeb9aee335c1c76_dep.svg -> ../html-full/dir_359d2bec989c9a8deeeb9aee335c1c76_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_543.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1004.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_543.svg -> ../html-full/inherit_graph_1004.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_390.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_653.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_390.svg -> ../html-full/inherit_graph_653.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/partition_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/partition_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/partition_8h__incl.svg -> ../html-full/partition_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000085_000070.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000085_000070.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000085_000070.xhtml -> ../html-full/dir_000085_000070.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_9_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_9_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_9_dark.png -> ../html-full/form_9_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TrajectoryAnalysisCommandLineRunner-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TrajectoryAnalysisCommandLineRunner-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TrajectoryAnalysisCommandLineRunner-members.xhtml -> ../html-full/classgmx_1_1TrajectoryAnalysisCommandLineRunner-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000018.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000025_000018.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000018.xhtml -> ../html-full/dir_000025_000018.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ModuleSelection.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ModuleSelection.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ModuleSelection.xhtml -> ../html-full/classgmx_1_1test_1_1ModuleSelection.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000087_000100.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000087_000100.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000087_000100.xhtml -> ../html-full/dir_000087_000100.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_407.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_691.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_407.svg -> ../html-full/inherit_graph_691.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionSectionHandle__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionSectionHandle__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionSectionHandle__inherit__graph.svg -> ../html-full/classgmx_1_1OptionSectionHandle__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_32.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_34.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_32.png -> ../html-full/form_34.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/vector__operations_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/vector__operations_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/vector__operations_8h__incl.svg -> ../html-full/vector__operations_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ToleranceError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ToleranceError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ToleranceError__inherit__graph.svg -> ../html-full/classgmx_1_1ToleranceError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/oclraii_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/oclraii_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/oclraii_8h__incl.svg -> ../html-full/oclraii_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mp11_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/mp11_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mp11_8h__incl.svg -> ../html-full/mp11_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractCompositeHelpTopic-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractCompositeHelpTopic-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractCompositeHelpTopic-members.xhtml -> ../html-full/classgmx_1_1AbstractCompositeHelpTopic-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000055_000052.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000055_000052.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000055_000052.xhtml -> ../html-full/dir_000055_000052.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_a5a4b6336a2508428a9c6c3ca575d531_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_a5a4b6336a2508428a9c6c3ca575d531_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_a5a4b6336a2508428a9c6c3ca575d531_dep.svg -> ../html-full/dir_a5a4b6336a2508428a9c6c3ca575d531_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1shakedata.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1shakedata.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1shakedata.xhtml -> ../html-full/structgmx_1_1shakedata.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_360.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_616.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_360.svg -> ../html-full/inherit_graph_616.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000045_000100.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000045_000100.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000045_000100.xhtml -> ../html-full/dir_000045_000100.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FloatOption-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FloatOption-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FloatOption-members.xhtml -> ../html-full/classgmx_1_1FloatOption-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_0_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_0_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_0_dark.png -> ../html-full/form_0_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StepWorkload.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StepWorkload.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StepWorkload.xhtml -> ../html-full/classgmx_1_1StepWorkload.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_381.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_643.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_381.svg -> ../html-full/inherit_graph_643.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_d01c07398b4254f96a7150c96b79b270_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_d01c07398b4254f96a7150c96b79b270_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_d01c07398b4254f96a7150c96b79b270_dep.svg -> ../html-full/dir_d01c07398b4254f96a7150c96b79b270_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_236.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_431.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_236.svg -> ../html-full/inherit_graph_431.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringOptionInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOptionInfo-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringOptionInfo-members.xhtml -> ../html-full/classgmx_1_1StringOptionInfo-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1ProcessingUnit-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HardwareTopology_1_1ProcessingUnit-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1ProcessingUnit-members.xhtml -> ../html-full/structgmx_1_1HardwareTopology_1_1ProcessingUnit-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_290.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_510.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_290.svg -> ../html-full/inherit_graph_510.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1NbnxmPairlistCpuWork__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1NbnxmPairlistCpuWork__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1NbnxmPairlistCpuWork__coll__graph.svg -> ../html-full/structgmx_1_1NbnxmPairlistCpuWork__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000109_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000109_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000109_000002.xhtml -> ../html-full/dir_000109_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ocl__compiler_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/ocl__compiler_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ocl__compiler_8h__incl.svg -> ../html-full/ocl__compiler_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_97821878ed085dbd2f2120a3dfffc97e_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_97821878ed085dbd2f2120a3dfffc97e_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_97821878ed085dbd2f2120a3dfffc97e_dep.svg -> ../html-full/dir_97821878ed085dbd2f2120a3dfffc97e_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_385.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_648.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_385.svg -> ../html-full/inherit_graph_648.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesEnergyOutputToDensityFittingRequestChecker.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MDModulesEnergyOutputToDensityFittingRequestChecker.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesEnergyOutputToDensityFittingRequestChecker.xhtml -> ../html-full/structgmx_1_1MDModulesEnergyOutputToDensityFittingRequestChecker.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64__coll__graph.svg -> ../html-full/classgmx_1_1ThreeFry2x64__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RangeError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RangeError__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RangeError__inherit__graph.svg -> ../html-full/classgmx_1_1RangeError__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1isIntegralConstant.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1isIntegralConstant.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1isIntegralConstant.xhtml -> ../html-full/structgmx_1_1isIntegralConstant.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/leapfrog__gpu__internal_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/leapfrog__gpu__internal_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/leapfrog__gpu__internal_8h__incl.svg -> ../html-full/leapfrog__gpu__internal_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000024_000007.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000024_000007.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000024_000007.xhtml -> ../html-full/dir_000024_000007.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_86.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_204.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_86.svg -> ../html-full/inherit_graph_204.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/optionsassigner_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/optionsassigner_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/optionsassigner_8h__incl.svg -> ../html-full/optionsassigner_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_509.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_942.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_509.svg -> ../html-full/inherit_graph_942.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000158_000170.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000158_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000158_000170.xhtml -> ../html-full/dir_000158_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/utility_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/utility_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/utility_8h__incl.svg -> ../html-full/utility_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeObjectBuilder.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1KeyValueTreeObjectBuilder.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeObjectBuilder.xhtml -> ../html-full/classgmx_1_1KeyValueTreeObjectBuilder.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000101_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000101_000002.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000101_000002.xhtml -> ../html-full/dir_000101_000002.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000045_000052.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000045_000052.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000045_000052.xhtml -> ../html-full/dir_000045_000052.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractPlotModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractPlotModule__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractPlotModule__inherit__graph.svg -> ../html-full/classgmx_1_1AbstractPlotModule__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_583.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1098.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_583.svg -> ../html-full/inherit_graph_1098.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataPlotSettings-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataPlotSettings-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataPlotSettings-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataPlotSettings-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_33.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_35.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_33.png -> ../html-full/form_35.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dot_inline_dotgraph_1.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dot_inline_dotgraph_1.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dot_inline_dotgraph_1.svg -> ../html-full/dot_inline_dotgraph_1.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldAnalytical_01_4.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldAnalytical_01_4.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldAnalytical_01_4.xhtml -> ../html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldAnalytical_01_4.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/abstractsection_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/abstractsection_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/abstractsection_8h__incl.svg -> ../html-full/abstractsection_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_ef8749c40eccc3a09efb31c9845a0752_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_ef8749c40eccc3a09efb31c9845a0752_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_ef8749c40eccc3a09efb31c9845a0752_dep.svg -> ../html-full/dir_ef8749c40eccc3a09efb31c9845a0752_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/haloexchange_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/haloexchange_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/haloexchange_8h__incl.svg -> ../html-full/haloexchange_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__ilist-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__ilist-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__ilist-members.xhtml -> ../html-full/structt__ilist-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FlagsTemplate-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FlagsTemplate-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FlagsTemplate-members.xhtml -> ../html-full/classgmx_1_1FlagsTemplate-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_466.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_785.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_466.svg -> ../html-full/inherit_graph_785.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__oriresdata__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__oriresdata__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__oriresdata__coll__graph.svg -> ../html-full/structt__oriresdata__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IHelpTopic-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IHelpTopic-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IHelpTopic-members.xhtml -> ../html-full/classgmx_1_1IHelpTopic-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/leapfrog__gpu_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/leapfrog__gpu_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/leapfrog__gpu_8h__incl.svg -> ../html-full/leapfrog__gpu_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000135_000170.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000135_000170.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000135_000170.xhtml -> ../html-full/dir_000135_000170.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AnalysisDataTestInputPointSet-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1AnalysisDataTestInputPointSet-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AnalysisDataTestInputPointSet-members.xhtml -> ../html-full/classgmx_1_1test_1_1AnalysisDataTestInputPointSet-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_557.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1037.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_557.svg -> ../html-full/inherit_graph_1037.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataFrameAverageModule-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataFrameAverageModule-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataFrameAverageModule-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataFrameAverageModule-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UniformIntDistribution.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UniformIntDistribution.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UniformIntDistribution.xhtml -> ../html-full/classgmx_1_1UniformIntDistribution.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000063.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000025_000063.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000063.xhtml -> ../html-full/dir_000025_000063.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_4de8cf73220cc1861f39a5eeca0e23d2_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_4de8cf73220cc1861f39a5eeca0e23d2_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_4de8cf73220cc1861f39a5eeca0e23d2_dep.svg -> ../html-full/dir_4de8cf73220cc1861f39a5eeca0e23d2_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/impl__reference__simd4__double_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/impl__reference__simd4__double_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/impl__reference__simd4__double_8h__incl.svg -> ../html-full/impl__reference__simd4__double_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_173.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_331.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_173.svg -> ../html-full/inherit_graph_331.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000101_000041.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000101_000041.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000101_000041.xhtml -> ../html-full/dir_000101_000041.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c28e49faf0c5b3de14df07f63657b701_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_c28e49faf0c5b3de14df07f63657b701_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c28e49faf0c5b3de14df07f63657b701_dep.svg -> ../html-full/dir_c28e49faf0c5b3de14df07f63657b701_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1OutputSelectorDeathTest__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1OutputSelectorDeathTest__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1OutputSelectorDeathTest__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1OutputSelectorDeathTest__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_5c77c9cbe1c15cead2d534c2f9c41bfa_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_5c77c9cbe1c15cead2d534c2f9c41bfa_dep.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_5c77c9cbe1c15cead2d534c2f9c41bfa_dep.svg -> ../html-full/dir_5c77c9cbe1c15cead2d534c2f9c41bfa_dep.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1StaticLog2.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1StaticLog2.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1StaticLog2.xhtml -> ../html-full/structgmx_1_1StaticLog2.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NoOptionalOutput__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1NoOptionalOutput__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NoOptionalOutput__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1NoOptionalOutput__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimdFloatTag.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SimdFloatTag.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimdFloatTag.xhtml -> ../html-full/structgmx_1_1SimdFloatTag.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_496.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_910.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_496.svg -> ../html-full/inherit_graph_910.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classPreprocessingAtomTypes-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classPreprocessingAtomTypes-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classPreprocessingAtomTypes-members.xhtml -> ../html-full/classPreprocessingAtomTypes-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Constraints-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Constraints-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Constraints-members.xhtml -> ../html-full/classgmx_1_1Constraints-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__symbuf-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__symbuf-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__symbuf-members.xhtml -> ../html-full/structt__symbuf-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pull_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pull_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pull_8h__incl.svg -> ../html-full/pull_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CubicSplineTable-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CubicSplineTable-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CubicSplineTable-members.xhtml -> ../html-full/classgmx_1_1CubicSplineTable-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nav_fd.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nav_fd.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nav_fd.png -> ../html-full/nav_fd.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TimeUnitBehavior__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitBehavior__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TimeUnitBehavior__coll__graph.svg -> ../html-full/classgmx_1_1TimeUnitBehavior__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/filenameoption_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/filenameoption_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/filenameoption_8h__incl.svg -> ../html-full/filenameoption_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_func_j.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_func_j.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_func_j.xhtml -> ../html-full/namespacemembers_func_j.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_40_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_49_dark.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_40_dark.png -> ../html-full/form_49_dark.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_419.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_726.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_419.svg -> ../html-full/inherit_graph_726.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_155.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_313.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_155.svg -> ../html-full/inherit_graph_313.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_41.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_50.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_41.png -> ../html-full/form_50.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractPlotModule-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractPlotModule-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractPlotModule-members.xhtml -> ../html-full/classgmx_1_1AbstractPlotModule-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4FBool-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Simd4FBool-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4FBool-members.xhtml -> ../html-full/classgmx_1_1Simd4FBool-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/read__params_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/read__params_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/read__params_8h__incl.svg -> ../html-full/read__params_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_9223769e7949ef0e535eb89ee496ca73.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_9223769e7949ef0e535eb89ee496ca73.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_9223769e7949ef0e535eb89ee496ca73.xhtml -> ../html-full/dir_9223769e7949ef0e535eb89ee496ca73.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataPlotModule-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataPlotModule-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataPlotModule-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataPlotModule-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_153.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_311.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_153.svg -> ../html-full/inherit_graph_311.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_294.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_514.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_294.svg -> ../html-full/inherit_graph_514.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_146.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_303.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_146.svg -> ../html-full/inherit_graph_303.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_523.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_963.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_523.svg -> ../html-full/inherit_graph_963.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_334.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_568.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_334.svg -> ../html-full/inherit_graph_568.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/sync_off.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/sync_off.png changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/sync_off.png -> ../html-full/sync_off.png absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPreprocessResidue.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structPreprocessResidue.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPreprocessResidue.xhtml -> ../html-full/structPreprocessResidue.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000160_000061.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000160_000061.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000160_000061.xhtml -> ../html-full/dir_000160_000061.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AnyOutputSupportedFiles__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1AnyOutputSupportedFiles__inherit__graph.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AnyOutputSupportedFiles__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1AnyOutputSupportedFiles__inherit__graph.svg absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetVelocityUnSupportedFiles-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetVelocityUnSupportedFiles-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetVelocityUnSupportedFiles-members.xhtml -> ../html-full/classgmx_1_1test_1_1SetVelocityUnSupportedFiles-members.xhtml dh_bash-completion -i dh_lintian -i dh_link -i dh_strip_nondeterminism -i dh_compress -i -X.pdf dh_fixperms -i dh_missing -i dh_installdeb -i dh_gencontrol -i dh_md5sums -i dh_builddeb -i dpkg-deb: building package 'gromacs-data' in '../gromacs-data_2025.1-1_all.deb'. dh_testdir -a dh_testroot -a dh_installchangelogs -a dh_installdocs -a dh_strip_nondeterminism -a dh_compress -a dh_fixperms -a dh_missing -a dh_strip -A dh_makeshlibs -a dh_shlibdeps -plibgromacs10 -L libgromacs10 -l debian/libgromacs10/usr/lib dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 from: /lib64/ld-linux-x86-64.so.2 dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 to: /lib64/ld-linux-x86-64.so.2.usr-is-merged dh_shlibdeps -plibnblib-gmx0 -L libnblib-gmx0 -l debian/libnblib-gmx0/usr/lib:debian/libgromacs10/usr/lib dh_shlibdeps -pgromacs -L libgromacs10 -l debian/libgromacs10/usr/lib:debian/gromacs/usr/lib dh_installdeb -a dh_gencontrol -a dpkg-gencontrol: warning: Depends field of package libgromacs-dev: substitution variable ${shlibs:Depends} used, but is not defined dpkg-gencontrol: warning: Depends field of package libnblib-gmx-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -a dh_builddeb -a dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2025.1-1_amd64.deb'. dpkg-deb: building package 'gromacs' in '../gromacs_2025.1-1_amd64.deb'. dpkg-deb: building package 'libgromacs10' in '../libgromacs10_2025.1-1_amd64.deb'. dpkg-deb: building package 'libgromacs10-dbgsym' in '../libgromacs10-dbgsym_2025.1-1_amd64.deb'. dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2025.1-1_amd64.deb'. dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2025.1-1_amd64.deb'. dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2025.1-1_amd64.deb'. dpkg-deb: building package 'libnblib-gmx-dev' in '../libnblib-gmx-dev_2025.1-1_amd64.deb'. dpkg-genbuildinfo --build=binary -O../gromacs_2025.1-1_amd64.buildinfo dpkg-genchanges --build=binary -O../gromacs_2025.1-1_amd64.changes dpkg-genchanges: info: binary-only upload (no source code included) dpkg-source --after-build . dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: including full source code in upload I: copying local configuration I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env I: removing directory /srv/workspace/pbuilder/520444 and its subdirectories I: Current time: Wed Apr 15 08:43:55 -12 2026 I: pbuilder-time-stamp: 1776285835